PC-Compounds ::= { { id { id cid 68541375 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 4, 10, 33, 15, 17, 5, 6, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 9, 29, 30, 31, 32, 11, 12, 13, 34, 14, 15, 35, 36, 37, 16, 38, 39, 17, 18, 19, 20, 40, 21, 41, 21, 42, 43 }, order { double, 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, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 10, top 12, bottom 13, below 34, 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, 41, 42, 43 }, conformers { { x { { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 83856, 10, -4 }, { 87841, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 94637, 10, -4 }, { 102607, 10, -4 }, { 113388, 10, -4 }, { 109403, 10, -4 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 81301, 10, -4 }, { 6935, 10, -3 }, { 70181, 10, -4 }, { 63981, 10, -4 }, { 57781, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -9827, 10, -4 }, { 5173, 10, -4 }, { -14827, 10, -4 }, { 173, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { -14827, 10, -4 }, { 173, 10, -4 }, { -9827, 10, -4 }, { 173, 10, -4 }, { 5173, 10, -4 }, { 173, 10, -4 }, { 15173, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { 173, 10, -4 }, { -9827, 10, -4 }, { 552, 10, -3 }, { -15173, 10, -4 }, { 381, 10, -4 }, { -10035, 10, -4 }, { 6373, 10, -4 }, { -875, 10, -3 }, { -15653, 10, -4 }, { 9923, 10, -4 }, { 9923, 10, -4 }, { -19576, 10, -4 }, { -19576, 10, -4 }, { -903, 10, -4 }, { 5999, 10, -4 }, { -15653, 10, -4 }, { -875, 10, -3 }, { 11373, 10, -4 }, { 8273, 10, -4 }, { 15173, 10, -4 }, { 21373, 10, -4 }, { 15173, 10, -4 }, { 11373, 10, -4 }, { -12927, 10, -4 }, { 1172, 10, -3 }, { -21373, 10, -4 }, { 3502, 10, -4 }, { -13156, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 12, 12, 14, 16, 16, 17, 18, 19, 20 }, aid2 { 15, 17, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 351, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 80000000000000B1F000001E00100000000D28C19E043EC0F2C81000A803357754008280203102 2008D8A13864980820F2C09591842008609600C8C8071C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-(3-quinolyl)propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-(3-quinolinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-quinolin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-quinolin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-quinolin-3-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-2-(3-quinolyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H22N2O/c1-13(18(21)20-16-8-3-2-4-9-16)15-11-14 -7-5-6-10-17(14)19-12-15/h5-7,10-13,16H,2-4,8-9H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BLQAXOPAEDMZED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "282.173213330" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC2=CC=CC=C2N=C1)C(=O)NC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC2=CC=CC=C2N=C1)C(=O)NC3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 42, 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 "282.173213330" } }, count { heavy-atom 21, 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 } } }