PC-Compounds ::= { { id { id cid 69756185 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 20, 19, 21, 5, 32, 33, 13, 15, 6, 7, 11, 8, 22, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 12, 13, 14, 34, 35, 15, 16, 17, 18, 36, 19, 37, 19, 38, 39, 40, 41, 42, 43 }, order { single, 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, double, double, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 77623, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 82622, 10, -4 }, { 67622, 10, -4 }, { 87622, 10, -4 }, { 72622, 10, -4 }, { 82622, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 81545, 10, -4 }, { 88448, 10, -4 }, { 62872, 10, -4 }, { 62872, 10, -4 }, { 92371, 10, -4 }, { 92371, 10, -4 }, { 73698, 10, -4 }, { 66796, 10, -4 }, { 88448, 10, -4 }, { 81545, 10, -4 }, { 83822, 10, -4 }, { 74522, 10, -4 }, { 55301, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 6702, 10, -4 }, { -13781, 10, -4 }, { -2199, 10, -4 }, { -1354, 10, -3 }, { 646, 10, -3 }, { 646, 10, -3 }, { 15121, 10, -4 }, { 15121, 10, -4 }, { 23781, 10, -4 }, { 23781, 10, -4 }, { 146, 10, -3 }, { 646, 10, -3 }, { -854, 10, -3 }, { 146, 10, -3 }, { -854, 10, -3 }, { 6807, 10, -4 }, { -13886, 10, -4 }, { 1669, 10, -4 }, { -8748, 10, -4 }, { 16702, 10, -4 }, { -23781, 10, -4 }, { 355, 10, -4 }, { 434, 10, -3 }, { 19106, 10, -4 }, { 11135, 10, -4 }, { 11135, 10, -4 }, { 19106, 10, -4 }, { 29887, 10, -4 }, { 25902, 10, -4 }, { 25902, 10, -4 }, { 29887, 10, -4 }, { -22, 10, -2 }, { -7569, 10, -4 }, { 1266, 10, -3 }, { -1164, 10, -3 }, { 13007, 10, -4 }, { -20086, 10, -4 }, { 16678, 10, -4 }, { 22902, 10, -4 }, { 16726, 10, -4 }, { -23805, 10, -4 }, { -29981, 10, -4 }, { -23757, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 13, 15, 12, 13, 14, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 344, 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 4 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F000001E00100000000C8CC19E063EC6F2481400A003346744008288203122 2000D8203EEC980D26E2C4F19B84302A66D019CAE807B0D0F30EA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(6,7-dimethoxy-3-quinolyl)cyclohexanamine" }, { 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 "1-(6,7-dimethoxy-3-quinolinyl)-1-cyclohexanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(6,7-dimethoxyquinolin-3-yl)cyclohexan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(6,7-dimethoxyquinolin-3-yl)cyclohexan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(6,7-dimethoxyquinolin-3-yl)cyclohexan-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxy-3-quinolyl)cyclohexyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H22N2O2/c1-20-15-9-12-8-13(17(18)6-4-3-5-7-17) 11-19-14(12)10-16(15)21-2/h8-11H,3-7,18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JVPXJHSSDGWYHL-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 { 26, 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 "286.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=CC(=CN=C2C=C1OC)C3(CCCCC3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=CC(=CN=C2C=C1OC)C3(CCCCC3)N" }, { 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 { 574, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.168127949" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }