PC-Compounds ::= { { id { id cid 22113423 }, 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, o, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 21, 21, 5, 17, 6, 17, 7, 8, 22, 9, 10, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 16, 36, 37, 16, 38, 39, 40, 41, 42, 43, 19, 20, 21, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, 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, single, single, single, single, single, 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 }, conformers { { x { { 98203, 10, -4 }, { 89542, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 80882, 10, -4 }, { 72222, 10, -4 }, { 80882, 10, -4 }, { 89542, 10, -4 }, { 37456, 10, -4 }, { 20135, 10, -4 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 1732, 10, -3 }, { 21306, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 46853, 10, -4 }, { 42867, 10, -4 }, { 21306, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 36072, 10, -4 }, { 28101, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 80882, 10, -4 }, { 75322, 10, -4 }, { 66853, 10, -4 }, { 69122, 10, -4 }, { 74682, 10, -4 }, { 80882, 10, -4 }, { 87082, 10, -4 } }, y { { 4035, 10, -3 }, { 5535, 10, -3 }, { 4475, 10, -3 }, { 3475, 10, -3 }, { 5475, 10, -3 }, { 2475, 10, -3 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 7475, 10, -3 }, { 4749, 10, -4 }, { 3975, 10, -3 }, { 4035, 10, -3 }, { 4535, 10, -3 }, { 30349, 10, -4 }, { 4535, 10, -3 }, { 5165, 10, -3 }, { 27849, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 68673, 10, -4 }, { 75576, 10, -4 }, { 75576, 10, -4 }, { 68673, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 79499, 10, -4 }, { 79499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4655, 10, -3 }, { 50719, 10, -4 }, { 4845, 10, -3 }, { 3998, 10, -3 }, { 30349, 10, -4 }, { 2415, 10, -3 }, { 30349, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 0 }, { 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 { 26, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 '00000371E07B20000400000000000000000000000000000000003060 00000000000000000000001E02000000000D2AC180040300020000002800401824000000000000 000000010002000000020080000000000000000000011000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H22N2.C4H7ClO/c1-3-7-12(8-4-1)14-11-15-13-9-5- 2-6-10-13;1-3(2)4(5)6/h12-13H,1-10H2;3H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FASFFSDGKSYDRO-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 "312.1968412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H29ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2" }, { 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 { 418, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.1968412" } }, count { heavy-atom 21, 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 } } }