PC-Compounds ::= { { id { id cid 9795678 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 45, 3, 8, 9, 4, 5, 11, 6, 20, 21, 7, 22, 23, 10, 24, 25, 10, 26, 27, 12, 28, 29, 13, 30, 31, 32, 33, 15, 16, 14, 34, 35, 14, 36, 37, 38, 39, 17, 40, 18, 41, 19, 42, 19, 43, 44 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 24383, 10, -4 }, { 39017, 10, -4 }, { 34017, 10, -4 }, { 25357, 10, -4 }, { 42677, 10, -4 }, { 25357, 10, -4 }, { 42677, 10, -4 }, { 49017, 10, -4 }, { 34017, 10, -4 }, { 34017, 10, -4 }, { 2462, 10, -3 }, { 54017, 10, -4 }, { 39017, 10, -4 }, { 49017, 10, -4 }, { 22884, 10, -4 }, { 1696, 10, -3 }, { 13486, 10, -4 }, { 7563, 10, -4 }, { 5826, 10, -4 }, { 23236, 10, -4 }, { 19251, 10, -4 }, { 48783, 10, -4 }, { 44798, 10, -4 }, { 19251, 10, -4 }, { 23236, 10, -4 }, { 44798, 10, -4 }, { 48783, 10, -4 }, { 4794, 10, -3 }, { 54843, 10, -4 }, { 29267, 10, -4 }, { 29267, 10, -4 }, { 30032, 10, -4 }, { 38002, 10, -4 }, { 58766, 10, -4 }, { 58766, 10, -4 }, { 40094, 10, -4 }, { 33191, 10, -4 }, { 54843, 10, -4 }, { 4794, 10, -3 }, { 27633, 10, -4 }, { 18036, 10, -4 }, { 1241, 10, -3 }, { 2813, 10, -4 }, { 0, 10, 0 }, { 34383, 10, -4 } }, y { { 0, 10, 0 }, { 5841, 10, -3 }, { 4975, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 5841, 10, -3 }, { 6707, 10, -3 }, { 2975, 10, -3 }, { 5317, 10, -3 }, { 6707, 10, -3 }, { 7573, 10, -3 }, { 7573, 10, -3 }, { 63018, 10, -4 }, { 46742, 10, -4 }, { 66438, 10, -4 }, { 50162, 10, -4 }, { 6001, 10, -3 }, { 50576, 10, -4 }, { 43673, 10, -4 }, { 43673, 10, -4 }, { 50576, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 52304, 10, -4 }, { 56289, 10, -4 }, { 71055, 10, -4 }, { 63085, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 63085, 10, -4 }, { 71055, 10, -4 }, { 81836, 10, -4 }, { 77851, 10, -4 }, { 77851, 10, -4 }, { 81836, 10, -4 }, { 67003, 10, -4 }, { 40636, 10, -4 }, { 72544, 10, -4 }, { 46177, 10, -4 }, { 62131, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 242, 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 1 }, { 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 '00000371E07A00000400000000000000000000000000000000003C60 80000000000000010000001C00000000000C88C118043000830000008002204200008200002000 000888000804880820228091118420086080008888071080C00E80000000000000000000000000 000000000000000000'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 "1-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { 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-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { 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 "1-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { 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 "1-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { 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 "1-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { 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-(1-phenylcyclohexyl)piperidine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H25N.ClH/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)1 8-14-8-3-9-15-18;/h1,4-5,10-11H,2-3,6-9,12-15H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BUAJNGPDPGKBGV-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 "279.1753775" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H26ClN" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "279.8" }, { 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)(C2=CC=CC=C2)N3CCCCC3.Cl" }, { 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)(C2=CC=CC=C2)N3CCCCC3.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 { 32, 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 "279.1753775" } }, count { heavy-atom 19, 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 } } }