PC-Compounds ::= { { id { id cid 56591770 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, h, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33 }, aid2 { 74, 24, 73, 22, 24, 18, 19, 20, 22, 23, 57, 8, 10, 11, 34, 9, 35, 36, 14, 15, 37, 38, 39, 40, 41, 42, 13, 16, 17, 21, 24, 43, 16, 44, 17, 45, 46, 47, 22, 48, 49, 25, 50, 51, 26, 52, 53, 54, 55, 56, 27, 28, 58, 59, 60, 61, 62, 63, 29, 31, 30, 32, 33, 64, 33, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 12, top 21, bottom 24, below 43, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 97705, 10, -4 }, { 11405, 10, -3 }, { 4001, 10, -3 }, { 122711, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 9673, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 9673, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 9673, 10, -3 }, { 107511, 10, -4 }, { 111496, 10, -4 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 9117, 10, -3 }, { 827, 10, -2 }, { 8497, 10, -3 }, { 10539, 10, -3 }, { 11942, 10, -3 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 9136, 10, -3 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 9983, 10, -3 }, { 9136, 10, -3 }, { 9363, 10, -3 }, { 1732, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 60431, 10, -4 }, { 627, 10, -2 }, { 54231, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2269, 10, -3 }, { 11942, 10, -3 }, { 107705, 10, -4 } }, y { { 0, 10, 0 }, { 1012, 10, -2 }, { 50065, 10, -4 }, { 862, 10, -2 }, { 70065, 10, -4 }, { 50065, 10, -4 }, { 412, 10, -2 }, { 462, 10, -2 }, { 562, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 862, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 65065, 10, -4 }, { 80065, 10, -4 }, { 65065, 10, -4 }, { 912, 10, -2 }, { 55065, 10, -4 }, { 40065, 10, -4 }, { 912, 10, -2 }, { 85065, 10, -4 }, { 70065, 10, -4 }, { 35065, 10, -4 }, { 35065, 10, -4 }, { 25065, 10, -4 }, { 25065, 10, -4 }, { 40065, 10, -4 }, { 40065, 10, -4 }, { 20065, 10, -4 }, { 474, 10, -2 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 51569, 10, -4 }, { 493, 10, -2 }, { 40831, 10, -4 }, { 924, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 743, 10, -2 }, { 743, 10, -2 }, { 70891, 10, -4 }, { 63989, 10, -4 }, { 85891, 10, -4 }, { 78989, 10, -4 }, { 60316, 10, -4 }, { 60316, 10, -4 }, { 96569, 10, -4 }, { 943, 10, -2 }, { 85831, 10, -4 }, { 53165, 10, -4 }, { 79696, 10, -4 }, { 88165, 10, -4 }, { 90435, 10, -4 }, { 64696, 10, -4 }, { 73165, 10, -4 }, { 75435, 10, -4 }, { 21965, 10, -4 }, { 21965, 10, -4 }, { 45435, 10, -4 }, { 43165, 10, -4 }, { 34696, 10, -4 }, { 34696, 10, -4 }, { 43165, 10, -4 }, { 45435, 10, -4 }, { 13865, 10, -4 }, { 1043, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 12, 13, 14, 15, 23, 23, 27, 28, 29, 30 }, aid2 { 14, 15, 16, 17, 21, 16, 17, 27, 28, 29, 30, 33, 33 } } } } } }, 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 { 431, 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 9 }, { 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 '00000371F07B30000400000000000000000000000000000000003060 00000000000000014000001E00100800000D08C1980432C883C00200880225D258008200002100 00088801884488086032C095B194600864D401C8C80798C8E08EC0000200000200008000040000 040000000000000000'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-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(4-isob utylphenyl)propanoic acid;hydrochloride" }, { 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-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-[4-(2-m ethylpropyl)phenyl]propanoic acid;hydrochloride" }, { 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-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2- [4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride" }, { 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-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-[4-(2-m ethylpropyl)phenyl]propanoic acid;hydrochloride" }, { 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-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide;2-[4-(2- methylpropyl)phenyl]propanoic acid;hydrochloride" }, { 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-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(4-isob utylphenyl)propionic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H22N2O.C13H18O2.ClH/c1-5-16(6-2)10-13(17)15-14 -11(3)8-7-9-12(14)4;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h7-9H,5-6,10H2,1-4 H3,(H,15,17);4-7,9-10H,8H2,1-3H3,(H,14,15);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHHRYERYRYYEQD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.2805709" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H41ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.CC(C)CC1=CC=C(C=C1)C(C)C(=O) O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.CC(C)CC1=CC=C(C=C1)C(C)C(=O) O.Cl" }, { 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 { 696, 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 "476.2805709" } }, count { heavy-atom 33, 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 3, tautomers -1 } } }