PC-Compounds ::= { { id { id cid 44134792 }, 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 }, element { cl, cl, cl, cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 23, 24, 25, 26, 27, 22, 50, 9, 21, 10, 21, 11, 12, 28, 13, 14, 29, 15, 30, 31, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 19, 40, 41, 20, 42, 43, 20, 44, 45, 46, 47, 48, 49, 23, 24, 26, 25, 27, 27 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double } }, 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 }, conformers { { x { { 101494, 10, -4 }, { 66853, 10, -4 }, { 66853, 10, -4 }, { 101494, 10, -4 }, { 84173, 10, -4 }, { 84173, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 84173, 10, -4 }, { 92833, 10, -4 }, { 75513, 10, -4 }, { 75513, 10, -4 }, { 92833, 10, -4 }, { 84173, 10, -4 }, { 9397, 10, -4 }, { 26717, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 1732, 10, -3 }, { 21306, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 46853, 10, -4 }, { 42867, 10, -4 }, { 21306, 10, -4 }, { 1732, 10, -3 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 36072, 10, -4 }, { 28101, 10, -4 }, { 89542, 10, -4 } }, y { { 482, 10, -2 }, { 482, 10, -2 }, { 282, 10, -2 }, { 282, 10, -2 }, { 182, 10, -2 }, { 582, 10, -2 }, { 3475, 10, -3 }, { 4475, 10, -3 }, { 2475, 10, -3 }, { 5475, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 4749, 10, -4 }, { 7475, 10, -3 }, { 3975, 10, -3 }, { 482, 10, -2 }, { 432, 10, -2 }, { 432, 10, -2 }, { 332, 10, -2 }, { 332, 10, -2 }, { 282, 10, -2 }, { 27849, 10, -4 }, { 5165, 10, -3 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 68673, 10, -4 }, { 75576, 10, -4 }, { 75576, 10, -4 }, { 68673, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 79499, 10, -4 }, { 79499, 10, -4 }, { 613, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26 }, aid2 { 23, 24, 26, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 0 }, { 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 { 351, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B20000700000000000000000000000000000000003060 C0000000000000010000001E0200080000082EC19024010682000200A000004024000200002024 40008A40040B8808262283921280700024C0110898079040000000201001008008040040200201 001008000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H22N2.C6HCl5O/c1-3-7-12(8-4-1)14-11-15-13-9-5- 2-6-10-13;7-1-2(8)4(10)6(12)5(11)3(1)9/h12-13H,1-10H2;12H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RPHVCMWXLCBLKF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.022352" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23Cl5N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)N=C=NC2CCCCC2.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)N=C=NC2CCCCC2.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 45, 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 "470.025302" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }