PC-Compounds ::= { { id { id cid 56840762 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 22, 17, 36, 21, 37, 7, 8, 27, 11, 19, 7, 9, 23, 24, 25, 26, 10, 13, 12, 14, 11, 15, 16, 17, 28, 19, 29, 18, 30, 20, 31, 22, 32, 21, 21, 33, 34, 22, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 61841, 10, -4 }, { 57856, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 49932, 10, -4 }, { 67252, 10, -4 }, { 69331, 10, -4 }, { 81282, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 95312, 10, -4 }, { 69331, 10, -4 }, { 23284, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 } }, y { { -39118, 10, -4 }, { 36123, 10, -4 }, { 26123, 10, -4 }, { -8877, 10, -4 }, { -38877, 10, -4 }, { 6123, 10, -4 }, { -3877, 10, -4 }, { -18877, 10, -4 }, { 11123, 10, -4 }, { -23877, 10, -4 }, { -33877, 10, -4 }, { 21123, 10, -4 }, { -23877, 10, -4 }, { 6123, 10, -4 }, { -1853, 10, -3 }, { -39223, 10, -4 }, { 26123, 10, -4 }, { 11123, 10, -4 }, { -33877, 10, -4 }, { -23668, 10, -4 }, { 21123, 10, -4 }, { -34085, 10, -4 }, { 11949, 10, -4 }, { 5047, 10, -4 }, { -9703, 10, -4 }, { -28, 10, -2 }, { -5777, 10, -4 }, { 24223, 10, -4 }, { -20777, 10, -4 }, { -77, 10, -4 }, { -1233, 10, -3 }, { -45423, 10, -4 }, { 8023, 10, -4 }, { -36977, 10, -4 }, { -20548, 10, -4 }, { 39223, 10, -4 }, { 23023, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 11, 19, 10, 13, 12, 14, 11, 15, 16, 17, 19, 18, 20, 22, 21, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 358, 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 4 }, { 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 3 }, { 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 '00000371C07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E02100800000C0EC19E243CC6F2C81200A003346744008280203127 2008D8A03EEE980926E2C3D3D384740964D011C9D80790D0B20E24000100020240004800020004 048000000000000000'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 "4-[2-[(7-chloro-4-quinolyl)amino]ethyl]benzene-1,2-diol" }, { 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 "4-[2-[(7-chloro-4-quinolinyl)amino]ethyl]benzene-1,2-diol" }, { 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 "4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol" }, { 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 "4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol" }, { 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 "4-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]benzene-1,2-di ol" }, { 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 "4-[2-[(7-chloro-4-quinolyl)amino]ethyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H15ClN2O2/c18-12-2-3-13-14(6-8-20-15(13)10-12) 19-7-5-11-1-4-16(21)17(22)9-11/h1-4,6,8-10,21-22H,5,7H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWSNZLLFABJSRZ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.0822054" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O)O" }, { 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 { 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 "314.0822054" } }, 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 } } }