PC-Compounds ::= { { id { id cid 7608 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 10, 26, 3, 4, 5, 11, 6, 12, 13, 7, 14, 15, 8, 16, 17, 7, 18, 19, 20, 21, 9, 22, 23, 24, 25, 27, 28, 29 }, 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, single, single } }, stereo { tetrahedral { center 8, above 1, top 5, bottom 9, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3675, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 33614, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 32442, 10, -4 }, { 39155, 10, -4 }, { 4212, 10, -3 }, { 42311, 10, -4 }, { 5078, 10, -3 }, { 48511, 10, -4 }, { 31381, 10, -4 }, { 48511, 10, -4 }, { 5078, 10, -3 }, { 42311, 10, -4 } }, y { { 17694, 10, -4 }, { -7306, 10, -4 }, { -13184, 10, -4 }, { -13184, 10, -4 }, { 2694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { 7694, 10, -4 }, { 2694, 10, -4 }, { 22694, 10, -4 }, { -4491, 10, -4 }, { -7814, 10, -4 }, { -15705, 10, -4 }, { -15705, 10, -4 }, { -7814, 10, -4 }, { 852, 10, -3 }, { 1618, 10, -4 }, { -23983, 10, -4 }, { -2886, 10, -3 }, { -2886, 10, -3 }, { -23983, 10, -4 }, { 10794, 10, -4 }, { -2675, 10, -4 }, { -406, 10, -4 }, { 8064, 10, -4 }, { 20794, 10, -4 }, { 17325, 10, -4 }, { 25794, 10, -4 }, { 28064, 10, -4 } }, style { annotation { wavy }, aid1 { 8 }, aid2 { 9 } } } } } }, 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 { 847, 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 "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07200000000000000000000000000000001800000000000 00000000000000000000001C00100000000D28C10004020002C000000000000000000000000000 000000800800000000020080000400000010000000011080800E00000000000000000000000000 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-cyclopentyl-N-methyl-propan-2-amine" }, { 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-cyclopentyl-N-methyl-2-propanamine" }, { 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-cyclopentyl-N-methylpropan-2-amine" }, { 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-cyclopentyl-N-methylpropan-2-amine" }, { 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-cyclopentyl-N-methyl-propan-2-amine" }, { 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 "(2-cyclopentyl-1-methyl-ethyl)-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HFXKQSZZZPGLKQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "141.151749610" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H19N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "141.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1CCCC1)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1CCCC1)NC" }, { 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 { 12, 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 "141.151749610" } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }