PC-Compounds ::= { { id { id cid 56840770 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21 }, aid2 { 20, 39, 22, 40, 5, 7, 27, 9, 18, 6, 23, 24, 10, 25, 26, 8, 13, 9, 12, 11, 14, 15, 16, 19, 17, 28, 18, 29, 20, 30, 21, 31, 17, 32, 33, 34, 35, 36, 37, 22, 22, 38 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 29176, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 22977, 10, -4 }, { 29248, 10, -4 }, { 35376, 10, -4 }, { 72641, 10, -4 }, { 95331, 10, -4 }, { 89962, 10, -4 } }, y { { 14573, 10, -4 }, { 34573, 10, -4 }, { -427, 10, -4 }, { -30427, 10, -4 }, { 4573, 10, -4 }, { 14573, 10, -4 }, { -10427, 10, -4 }, { -15427, 10, -4 }, { -25427, 10, -4 }, { 19573, 10, -4 }, { -30774, 10, -4 }, { -1008, 10, -3 }, { -15427, 10, -4 }, { 14573, 10, -4 }, { 29573, 10, -4 }, { -25635, 10, -4 }, { -15219, 10, -4 }, { -25427, 10, -4 }, { -40773, 10, -4 }, { 19573, 10, -4 }, { 34573, 10, -4 }, { 29573, 10, -4 }, { -1253, 10, -4 }, { 565, 10, -3 }, { 20399, 10, -4 }, { 13496, 10, -4 }, { 2673, 10, -4 }, { -3881, 10, -4 }, { -12327, 10, -4 }, { 8373, 10, -4 }, { 32673, 10, -4 }, { -28756, 10, -4 }, { -12098, 10, -4 }, { -28527, 10, -4 }, { -40845, 10, -4 }, { -46973, 10, -4 }, { -40701, 10, -4 }, { 40773, 10, -4 }, { 17673, 10, -4 }, { 40773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 16, 20, 21 }, aid2 { 9, 18, 8, 13, 9, 12, 11, 14, 15, 16, 17, 18, 20, 21, 17, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 352, 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 3 }, { 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 4 }, { 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 80000000000000B1F400001E00100800000C0CC19E043EC6F2C81200A003346744008280203122 2008D8A03EEC980926E2C2D1D384740964D011C9D80790D0F20E20000300000240004000060000 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 "4-[2-[(8-methyl-4-quinolyl)amino]ethyl]benzene-1,2-diol" }, { 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 "4-[2-[(8-methyl-4-quinolinyl)amino]ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(8-methyl-4-quinolyl)amino]ethyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H18N2O2/c1-12-3-2-4-14-15(8-10-20-18(12)14)19- 9-7-13-5-6-16(21)17(22)11-13/h2-6,8,10-11,21-22H,7,9H2,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RBRIINGDKNZXJT-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 "294.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O" }, { 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 { 654, 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 "294.136827821" } }, count { heavy-atom 22, 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 } } }