PC-Compounds ::= { { id { id cid 6446892 }, 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 }, element { cl, cl, cl, cl, cl, cl, p, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 14, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 39, 39, 40, 40, 40, 41 }, aid2 { 17, 17, 17, 32, 38, 41, 10, 11, 12, 13, 26, 28, 27, 29, 31, 34, 35, 15, 16, 17, 42, 18, 20, 19, 21, 22, 43, 23, 44, 24, 45, 25, 46, 26, 47, 27, 48, 26, 49, 27, 50, 51, 52, 53, 54, 55, 56, 31, 32, 33, 41, 36, 37, 57, 39, 58, 59, 40, 60, 61, 38, 62, 38, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 31, ltop 10, lbottom 30, right 41, rtop 70, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 90841, 10, -4 }, { 77181, 10, -4 }, { 80841, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 129142, 10, -4 }, { 94501, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 94501, 10, -4 }, { 103162, 10, -4 }, { 94501, 10, -4 }, { 85841, 10, -4 }, { 103162, 10, -4 }, { 103162, 10, -4 }, { 111822, 10, -4 }, { 85841, 10, -4 }, { 111822, 10, -4 }, { 103162, 10, -4 }, { 120482, 10, -4 }, { 85841, 10, -4 }, { 120482, 10, -4 }, { 94501, 10, -4 }, { 129142, 10, -4 }, { 85841, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 40981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 50981, 10, -4 }, { 866, 10, -3 }, { 94501, 10, -4 }, { 97792, 10, -4 }, { 108531, 10, -4 }, { 111822, 10, -4 }, { 80472, 10, -4 }, { 111822, 10, -4 }, { 108531, 10, -4 }, { 125851, 10, -4 }, { 80472, 10, -4 }, { 135342, 10, -4 }, { 129142, 10, -4 }, { 122942, 10, -4 }, { 82741, 10, -4 }, { 80472, 10, -4 }, { 88941, 10, -4 }, { 3135, 10, -3 }, { 36762, 10, -4 }, { 40747, 10, -4 }, { 35155, 10, -4 }, { 42057, 10, -4 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 40841, 10, -4 }, { 34641, 10, -4 }, { 28441, 10, -4 }, { 50981, 10, -4 }, { 57181, 10, -4 }, { 50981, 10, -4 }, { 866, 10, -3 } }, y { { 6403, 10, -3 }, { 60369, 10, -4 }, { 46709, 10, -4 }, { 30185, 10, -4 }, { 185, 10, -4 }, { 40185, 10, -4 }, { 55185, 10, -4 }, { 70369, 10, -4 }, { 10369, 10, -4 }, { 45185, 10, -4 }, { 65185, 10, -4 }, { 55185, 10, -4 }, { 55185, 10, -4 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 40369, 10, -4 }, { 55369, 10, -4 }, { 65369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 70369, 10, -4 }, { 25369, 10, -4 }, { 55369, 10, -4 }, { 25369, 10, -4 }, { 65369, 10, -4 }, { 20369, 10, -4 }, { 80369, 10, -4 }, { 5369, 10, -4 }, { 30185, 10, -4 }, { 40185, 10, -4 }, { 25185, 10, -4 }, { 25185, 10, -4 }, { 70185, 10, -4 }, { 46524, 10, -4 }, { 15185, 10, -4 }, { 15185, 10, -4 }, { 10185, 10, -4 }, { 80185, 10, -4 }, { 46524, 10, -4 }, { 45185, 10, -4 }, { 56569, 10, -4 }, { 68469, 10, -4 }, { 38469, 10, -4 }, { 44169, 10, -4 }, { 38469, 10, -4 }, { 76569, 10, -4 }, { 22269, 10, -4 }, { 52269, 10, -4 }, { 22269, 10, -4 }, { 80369, 10, -4 }, { 86569, 10, -4 }, { 80369, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 28285, 10, -4 }, { 64359, 10, -4 }, { 71261, 10, -4 }, { 44404, 10, -4 }, { 40419, 10, -4 }, { 12085, 10, -4 }, { 12085, 10, -4 }, { 80185, 10, -4 }, { 86385, 10, -4 }, { 80185, 10, -4 }, { 40324, 10, -4 }, { 46524, 10, -4 }, { 52724, 10, -4 }, { 51385, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 19, 20, 21, 22, 23, 24, 25, 30, 30, 32, 33, 36, 37 }, aid2 { 18, 20, 19, 21, 22, 23, 24, 25, 26, 27, 26, 27, 32, 33, 36, 37, 38, 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 { 647, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07838020700000000000000000000000000000000003060 C0000000000000015000001A02000020000D07A098E23206800005108042204200800208002025 00088800060A880C262285331A80302024C01108A80780C0F00EA4000000008100004800000001 020000000000000000'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 "[(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene" }, { 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 "1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benz ene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl 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 "[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene" }, { 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 "[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene" }, { 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 "[(E)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-tris(chloranyl)-1-(4-methoxyphenyl)ethyl]benzene" }, { 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 "1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benz ene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl 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/C16H15Cl3O2.C12H14Cl3O4P/c1-20-13-7-3-11(4-8-13)1 5(16(17,18)19)12-5-9-14(21-2)10-6-12;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(1 4)7-11(10)15/h3-10,15H,1-2H3;5-8H,3-4H2,1-2H3/b;12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SSNAAGFYBOZIEE-AMEPUADKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "703.980342" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29Cl6O6P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "705.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1)C( C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1 )C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 632, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "701.983292" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } } }