PC-Compounds ::= { { id { id cid 11179795 }, 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 }, element { cl, cl, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 34, 35 }, aid2 { 32, 33, 12, 46, 19, 8, 11, 13, 13, 18, 17, 19, 24, 9, 12, 36, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 15, 45, 17, 20, 19, 21, 22, 23, 18, 47, 25, 26, 27, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 29, 30, 31, 57, 33, 58, 32, 59, 34, 60, 61, 62, 63, 34, 64, 35, 35, 65, 66 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 36, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 127328, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 115738, 10, -4 }, { 122429, 10, -4 }, { 117429, 10, -4 }, { 107648, 10, -4 }, { 117817, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 11092, 10, -3 }, { 127445, 10, -4 }, { 126578, 10, -4 }, { 115513, 10, -4 }, { 123093, 10, -4 }, { 101448, 10, -4 }, { 107, 10, -1 }, { 116954, 10, -4 }, { 111621, 10, -4 }, { 103312, 10, -4 }, { 128617, 10, -4 }, { 75252, 10, -4 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 62741, 10, -4 }, { 54272, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 75252, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 } }, y { { 1012, 10, -4 }, { 31012, 10, -4 }, { -2049, 10, -4 }, { -13988, 10, -4 }, { -18988, 10, -4 }, { -18988, 10, -4 }, { 1012, 10, -4 }, { -14921, 10, -4 }, { -22352, 10, -4 }, { -31012, 10, -4 }, { -28933, 10, -4 }, { -5139, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { 1012, 10, -4 }, { 1012, 10, -4 }, { -3988, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 6012, 10, -4 }, { -7648, 10, -4 }, { 9672, 10, -4 }, { 11012, 10, -4 }, { 16012, 10, -4 }, { 16012, 10, -4 }, { 16012, 10, -4 }, { 1012, 10, -4 }, { 26012, 10, -4 }, { 11012, 10, -4 }, { 26012, 10, -4 }, { 6012, 10, -4 }, { 21012, 10, -4 }, { 31012, 10, -4 }, { 16012, 10, -4 }, { -11019, 10, -4 }, { -25996, 10, -4 }, { -17744, 10, -4 }, { -36909, 10, -4 }, { -33534, 10, -4 }, { -28933, 10, -4 }, { -35099, 10, -4 }, { 1001, 10, -4 }, { -4923, 10, -4 }, { -888, 10, -4 }, { 4016, 10, -4 }, { -17088, 10, -4 }, { -4548, 10, -4 }, { -13017, 10, -4 }, { -10748, 10, -4 }, { 6572, 10, -4 }, { 15042, 10, -4 }, { 12772, 10, -4 }, { 11012, 10, -4 }, { 17212, 10, -4 }, { 11012, 10, -4 }, { 12912, 10, -4 }, { 19112, 10, -4 }, { -5188, 10, -4 }, { 29112, 10, -4 }, { 5643, 10, -4 }, { 7912, 10, -4 }, { 16382, 10, -4 }, { 29112, 10, -4 }, { 37212, 10, -4 }, { 19112, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 13, 14, 15, 17, 20, 20, 21, 21, 25, 26, 27, 28, 29, 31, 32, 33 }, aid2 { 13, 18, 12, 14, 15, 17, 18, 25, 26, 27, 28, 29, 31, 33, 32, 34, 34, 35, 35 } } } } } }, 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 { 712, 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 1 }, { 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 '00000371E07B30000600000000000000000000000001600000003C60 8000000000000001D000001E02000800000E2AE19A263FF093081200A802377774008280293117 2009D8213876988A7072C19F919460086C8602D8C8279898C28F80000020009000000000004001 200000000000000000'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-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrrolidin-1 -yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide" }, { 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-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)-1-pyrrolidi nyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide" }, { 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-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrro lidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide" }, { 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-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrrolidin-1 -yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide" }, { 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-[3,5-bis(chloranyl)phenyl]-N-[6-[2-(hydroxymethyl)pyrrol idin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-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-(3,5-dichlorophenyl)-N,2-dimethyl-N-[6-(2-methylolpyrrol idino)-4-(o-tolyl)-3-pyridyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H31Cl2N3O2/c1-18-8-5-6-10-23(18)24-15-26(33-11 -7-9-22(33)17-34)31-16-25(24)32(4)27(35)28(2,3)19-12-20(29)14-21(30)13-19/h5-6 ,8,10,12-16,22,34H,7,9,11,17H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AFOMAUBOSUBLQS-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 { 63, 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 "511.1793326" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H31Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "512.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)Cl)C l)N4CCCC4CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)Cl)C l)N4CCCC4CO" }, { 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 { 567, 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 "511.1793326" } }, count { heavy-atom 35, 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 } } }