PC-Compounds ::= { { id { id cid 45270722 }, 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 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 20, 11, 18, 41, 9, 17, 30, 11, 16, 31, 8, 10, 11, 24, 9, 12, 13, 25, 26, 27, 14, 28, 15, 29, 15, 32, 33, 18, 34, 35, 19, 20, 36, 37, 21, 22, 23, 38, 23, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 24, 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 }, conformers { { x { { 85991, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 63301, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 80622, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 2, 10, 0 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -19, 10, -2 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { -231, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 12, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -251, 10, -4 }, { -251, 10, -4 }, { 312, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 12, 13, 14, 17, 17, 19, 20, 21, 22 }, aid2 { 10, 9, 12, 13, 14, 15, 15, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 374, 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 3 }, { 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 6 }, { 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 '00000371E07B30000600000000000000000000000000000000003060 00000000000000014000001E02100800000D0AE1982632C082C002008802255250008200002107 000888810866880A3072C19791C42008609600D8C8071C88C08E80000000008200100000000001 040020000000000000'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 "2-[2-(2,6-dichloroanilino)phenyl]-N-(2-hydroxyethyl)propan amide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-(2-hydroxyethyl)propan amide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-(2-hydroxyethyl )propanamide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-(2-hydroxyethyl)propan amide" }, { 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 "2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-(2-hydroxy ethyl)propanamide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-(2-hydroxyethyl)propio namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18Cl2N2O2/c1-11(17(23)20-9-10-22)12-5-2-3-8-1 5(12)21-16-13(18)6-4-7-14(16)19/h2-8,11,21-22H,9-10H2,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JFKGYWDDZQSVLS-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 { 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 "352.0745332" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18Cl2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCO" }, { 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 { 614, 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 "352.0745332" } }, count { heavy-atom 23, 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 } } }