PC-Compounds ::= { { id { id cid 6446725 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, cl, p, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 13, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34, 35, 36, 37, 37, 38, 38, 38, 39, 39, 39, 41, 41, 42, 42, 44, 44, 44, 45, 45, 45, 46, 47, 47, 47 }, aid2 { 18, 19, 20, 21, 22, 23, 36, 43, 46, 12, 13, 14, 15, 26, 40, 35, 38, 39, 40, 40, 47, 75, 19, 20, 48, 21, 49, 22, 50, 23, 51, 23, 52, 53, 25, 26, 27, 28, 29, 30, 32, 54, 31, 55, 33, 56, 31, 57, 58, 33, 59, 60, 35, 36, 37, 46, 41, 42, 61, 44, 62, 63, 45, 64, 65, 43, 66, 43, 67, 68, 69, 70, 71, 72, 73, 74, 76, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { planar { left 35, ltop 12, lbottom 34, right 46, rtop 74, rbottom 9, 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, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 121942, 10, -4 }, { 121942, 10, -4 }, { 104621, 10, -4 }, { 104621, 10, -4 }, { 87301, 10, -4 }, { 87301, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 99957, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 82637, 10, -4 }, { 91297, 10, -4 }, { 113282, 10, -4 }, { 113282, 10, -4 }, { 104621, 10, -4 }, { 104621, 10, -4 }, { 95961, 10, -4 }, { 95961, 10, -4 }, { 108618, 10, -4 }, { 108618, 10, -4 }, { 99957, 10, -4 }, { 117557, 10, -4 }, { 99957, 10, -4 }, { 117557, 10, -4 }, { 91297, 10, -4 }, { 91297, 10, -4 }, { 126618, 10, -4 }, { 126618, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 40981, 10, -4 }, { 91297, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 50981, 10, -4 }, { 866, 10, -3 }, { 82637, 10, -4 }, { 118651, 10, -4 }, { 113282, 10, -4 }, { 109991, 10, -4 }, { 99252, 10, -4 }, { 95961, 10, -4 }, { 95961, 10, -4 }, { 117485, 10, -4 }, { 99957, 10, -4 }, { 117485, 10, -4 }, { 85928, 10, -4 }, { 85928, 10, -4 }, { 131975, 10, -4 }, { 131975, 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 }, { 96666, 10, -4 }, { 79537, 10, -4 }, { 77268, 10, -4 }, { 85737, 10, -4 } }, y { { 3, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 1, 10, 0 }, { 47901, 10, -4 }, { 17901, 10, -4 }, { 57901, 10, -4 }, { 72901, 10, -4 }, { 85456, 10, -4 }, { 62901, 10, -4 }, { 82901, 10, -4 }, { 72901, 10, -4 }, { 72901, 10, -4 }, { 85456, 10, -4 }, { 70456, 10, -4 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 100456, 10, -4 }, { 110456, 10, -4 }, { 95456, 10, -4 }, { 9511, 10, -3 }, { 115456, 10, -4 }, { 115803, 10, -4 }, { 100456, 10, -4 }, { 110456, 10, -4 }, { 100248, 10, -4 }, { 110664, 10, -4 }, { 47901, 10, -4 }, { 57901, 10, -4 }, { 42901, 10, -4 }, { 42901, 10, -4 }, { 87901, 10, -4 }, { 64241, 10, -4 }, { 80456, 10, -4 }, { 32901, 10, -4 }, { 32901, 10, -4 }, { 27901, 10, -4 }, { 97901, 10, -4 }, { 64241, 10, -4 }, { 62901, 10, -4 }, { 65456, 10, -4 }, { 219, 10, -2 }, { 88, 10, -2 }, { 331, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 88, 10, -2 }, { 8891, 10, -3 }, { 121656, 10, -4 }, { 122002, 10, -4 }, { 97356, 10, -4 }, { 113556, 10, -4 }, { 97127, 10, -4 }, { 113785, 10, -4 }, { 46001, 10, -4 }, { 82075, 10, -4 }, { 88978, 10, -4 }, { 6212, 10, -3 }, { 58135, 10, -4 }, { 29801, 10, -4 }, { 29801, 10, -4 }, { 97901, 10, -4 }, { 104101, 10, -4 }, { 97901, 10, -4 }, { 58041, 10, -4 }, { 64241, 10, -4 }, { 70441, 10, -4 }, { 69101, 10, -4 }, { 67356, 10, -4 }, { 70825, 10, -4 }, { 62356, 10, -4 }, { 60087, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 24, 25, 25, 26, 27, 28, 29, 30, 32, 34, 34, 36, 37, 41, 42 }, aid2 { 25, 26, 27, 28, 29, 30, 32, 31, 33, 31, 33, 36, 37, 41, 42, 43, 43 } } } } } }, 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 { 701, 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 1 }, { 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 9 }, { 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 '00000371E07A38020780000000000000000000000000000000003060 C1800000000000C15400001E02100020000C07A09866320EC2C005108842204218800208002025 000888C00E0A890C262285331A88322024C21108A80780C0B00E84000100009900000800220001 320008000000000000'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;1,2,3,4,5,6-hexachlorocyclohexane;1-naphthyl N-methylcarbamate" }, { 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 "1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid 1-naphthalenyl ester;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;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl N-methylcarbamate" }, { 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;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl N-methylcarbamate" }, { 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;1,2,3,4,5,6-hexakis(chloranyl)cyclohexane;naphthalen-1-yl N-methylcarbamate" }, { 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 "1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid 1-naphthyl ester;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/C12H14Cl3O4P.C12H11NO2.C6H6Cl6/c1-3-17-20(16,18-4 -2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11; 7-1-2(8)4(10)6(12)5(11)3(1)9/h5-8H,3-4H2,1-2H3;2-8H,1H3,(H,13,14);1-6H/b12-8+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ITNYVHLKDFAWIV-BPWZRWDXSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "850.902674" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H31Cl9NO6P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "851.6" }, { 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.CNC(=O)OC1=CC=CC2 =CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)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.CNC(=O)OC1=CC= CC2=CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)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 { 831, 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 "846.908574" } }, count { heavy-atom 47, 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 3, tautomers 2 } } }