PC-Compounds ::= { { id { id cid 104850 }, 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 }, element { cl, cl, cl, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 30, 14, 6, 12, 13, 14, 41, 8, 17, 20, 15, 10, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 17, 19, 18, 21, 22, 42, 43, 44, 23, 24, 25, 45, 26, 46, 27, 28, 47, 29, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 45204, 10, -4 }, { 108656, 10, -4 }, { 62524, 10, -4 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 41701, 10, -4 }, { 62524, 10, -4 }, { 54434, 10, -4 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 51646, 10, -4 }, { 57524, 10, -4 }, { 67524, 10, -4 }, { 70614, 10, -4 }, { 80125, 10, -4 }, { 73402, 10, -4 }, { 62524, 10, -4 }, { 82204, 10, -4 }, { 87556, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 91714, 10, -4 }, { 97067, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 99146, 10, -4 }, { 62524, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 39179, 10, -4 }, { 78418, 10, -4 }, { 77046, 10, -4 }, { 68386, 10, -4 }, { 77596, 10, -4 }, { 86267, 10, -4 }, { 76554, 10, -4 }, { 93004, 10, -4 }, { 101674, 10, -4 }, { 48494, 10, -4 }, { 76554, 10, -4 } }, y { { -13874, 10, -4 }, { -10357, 10, -4 }, { -43874, 10, -4 }, { 28739, 10, -4 }, { 26649, 10, -4 }, { 18559, 10, -4 }, { -3875, 10, -4 }, { 2003, 10, -4 }, { 42829, 10, -4 }, { 43874, 10, -4 }, { 33694, 10, -4 }, { 35784, 10, -4 }, { 25604, 10, -4 }, { 19604, 10, -4 }, { 11514, 10, -4 }, { 11514, 10, -4 }, { 2003, 10, -4 }, { -1087, 10, -4 }, { 19604, 10, -4 }, { -13874, 10, -4 }, { -10868, 10, -4 }, { 5604, 10, -4 }, { -18874, 10, -4 }, { -18874, 10, -4 }, { -13958, 10, -4 }, { 2514, 10, -4 }, { -28874, 10, -4 }, { -28874, 10, -4 }, { -7267, 10, -4 }, { -33874, 10, -4 }, { 49014, 10, -4 }, { 44329, 10, -4 }, { 46592, 10, -4 }, { 49834, 10, -4 }, { 37161, 10, -4 }, { 29234, 10, -4 }, { 32317, 10, -4 }, { 40244, 10, -4 }, { 22886, 10, -4 }, { 19644, 10, -4 }, { 12895, 10, -4 }, { 1596, 10, -3 }, { 2462, 10, -3 }, { 23248, 10, -4 }, { -15017, 10, -4 }, { 11669, 10, -4 }, { -15774, 10, -4 }, { -20023, 10, -4 }, { 6663, 10, -4 }, { -31974, 10, -4 }, { -31974, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 15, 16, 18, 18, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 8, 17, 15, 16, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 583, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BA0000600000000000000000000000001600000003C60 8000000000000001D000001E02180000000C0AC19E2432C0926A0000AA03257254009204202707 001AB821A866D80860F2C1D7D1C4A508608800C8C9071C88C08E04004000008000100800800001 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-pi peridyl)pyrazole-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-pi peridinyl)-3-pyrazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piper idin-1-ylpyrazole-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piper idin-1-yl-pyrazole-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piper idino-pyrazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28) 26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H 2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JZCPYUJPEARBJL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.078094" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21Cl3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "463.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C 4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C 4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 502, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.078094" } }, count { heavy-atom 30, 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 } } }