PC-Compounds ::= { { id { id cid 65882980 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 11, 34, 35, 12, 13, 36, 14, 20, 6, 7, 11, 22, 8, 12, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 15, 16, 17, 37, 18, 19, 18, 38, 39, 21, 40, 21, 41, 42 }, order { double, single, single, single, 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, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 23, 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 }, conformers { { x { { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 7761, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 7761, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 77538, 10, -4 }, { 92028, 10, -4 }, { 92028, 10, -4 } }, y { { 2327, 10, -4 }, { -17673, 10, -4 }, { 2327, 10, -4 }, { 1198, 10, -3 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -17673, 10, -4 }, { -32673, 10, -4 }, { -27673, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 27327, 10, -4 }, { 32327, 10, -4 }, { 32673, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { -11473, 10, -4 }, { -9573, 10, -4 }, { -26597, 10, -4 }, { -33499, 10, -4 }, { -1875, 10, -3 }, { -11847, 10, -4 }, { -37423, 10, -4 }, { -37423, 10, -4 }, { -33499, 10, -4 }, { -26597, 10, -4 }, { -7924, 10, -4 }, { -7924, 10, -4 }, { -14573, 10, -4 }, { -23873, 10, -4 }, { -773, 10, -4 }, { 14227, 10, -4 }, { 30427, 10, -4 }, { 38527, 10, -4 }, { 38873, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 13, 13, 14, 15, 16, 16, 17, 19, 20 }, aid2 { 14, 20, 11, 12, 14, 15, 16, 17, 18, 19, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 36, 10, 1 } }, { 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 3 }, { 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 2 }, { 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 80000000000000B1F000001E00100000000D08C19E043CC0F2C81000A803357754008280203112 2008D8A13874980860F2C09191942008609400C8C8071C88808E80000040000200200000008000 240040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(aminomethyl)-N-(8-quinolyl)cyclohexanecarboxamide" }, { 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 "2-(aminomethyl)-N-(8-quinolinyl)-1-cyclohexanecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(aminomethyl)-N-quinolin-8-ylcyclohexane-1-carbox amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(aminomethyl)-N-quinolin-8-ylcyclohexane-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(aminomethyl)-N-quinolin-8-yl-cyclohexane-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(aminomethyl)-N-(8-quinolyl)cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H21N3O/c18-11-13-5-1-2-8-14(13)17(21)20-15-9-3 -6-12-7-4-10-19-16(12)15/h3-4,6-7,9-10,13-14H,1-2,5,8,11,18H2,(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 "YVRYJEIXGFDAJA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "283.168462302" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H21N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(C(C1)CN)C(=O)NC2=CC=CC3=C2N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(C(C1)CN)C(=O)NC2=CC=CC3=C2N=CC=C3" }, { 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 { 68, 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 "283.168462302" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }