PC-Compounds ::= { { id { id cid 69553079 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 14, 14, 37, 38, 15, 20, 5, 6, 7, 21, 8, 22, 23, 9, 24, 25, 10, 11, 26, 9, 27, 28, 29, 30, 14, 31, 32, 12, 13, 15, 17, 16, 33, 18, 18, 34, 19, 35, 36, 20, 39, 40 }, order { double, single, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 11, below 26, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 44487, 10, -4 }, { 61808, 10, -4 }, { 62087, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 62087, 10, -4 }, { 44487, 10, -4 }, { 71147, 10, -4 }, { 71147, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 49856, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 30457, 10, -4 }, { 30457, 10, -4 }, { 62015, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 67177, 10, -4 }, { 76505, 10, -4 }, { 76505, 10, -4 } }, y { { 22073, 10, -4 }, { 22073, 10, -4 }, { -28273, 10, -4 }, { 7073, 10, -4 }, { 17018, 10, -4 }, { 3006, 10, -4 }, { 2073, 10, -4 }, { 19098, 10, -4 }, { 10437, 10, -4 }, { 7073, 10, -4 }, { -7927, 10, -4 }, { -12927, 10, -4 }, { -12927, 10, -4 }, { 17073, 10, -4 }, { -22927, 10, -4 }, { -22927, 10, -4 }, { -758, 10, -3 }, { -27927, 10, -4 }, { -12718, 10, -4 }, { -23135, 10, -4 }, { 1045, 10, -3 }, { 17018, 10, -4 }, { 23185, 10, -4 }, { -638, 10, -4 }, { -2363, 10, -4 }, { -1027, 10, -4 }, { 24994, 10, -4 }, { 21619, 10, -4 }, { 14082, 10, -4 }, { 583, 10, -3 }, { 1247, 10, -4 }, { 815, 10, -3 }, { -9827, 10, -4 }, { -26027, 10, -4 }, { -138, 10, -3 }, { -34127, 10, -4 }, { 28273, 10, -4 }, { 18973, 10, -4 }, { -9598, 10, -4 }, { -26256, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 11, 11, 12, 12, 13, 15, 16, 17, 19 }, aid2 { 15, 20, 10, 12, 13, 15, 17, 16, 18, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { 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 { 338, 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 "2021.05.07" }, value ival 2 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B20000000000000000000000000000001800000003C40 00000000000000B1F000001E00100000000D08C19E043CC0F2481000A803357754008280203102 2008D8213864980820F2C09191842008609000C8C8071888C08E80000040001200000000008000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-(5-quinolyl)propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-(5-quinolinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-quinolin-5-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-quinolin-5-ylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-quinolin-5-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-cyclopentyl-3-(5-quinolyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H20N2O/c18-17(20)11-15(12-5-1-2-6-12)13-7-3-9- 16-14(13)8-4-10-19-16/h3-4,7-10,12,15H,1-2,5-6,11H2,(H2,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LDMIUWNDOHCAQW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)C(CC(=O)N)C2=C3C=CC=NC3=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)C(CC(=O)N)C2=C3C=CC=NC3=CC=C2" }, { 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 { 56, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.157563266" } }, count { heavy-atom 20, 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 } } }