PC-Compounds ::= { { id { id cid 11316914 }, 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 }, 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, 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, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28 }, aid2 { 22, 26, 29, 18, 7, 12, 13, 8, 14, 19, 18, 43, 16, 10, 11, 30, 31, 12, 32, 33, 13, 34, 35, 37, 38, 39, 40, 15, 17, 36, 16, 41, 42, 18, 20, 21, 22, 23, 24, 44, 25, 45, 27, 28, 46, 26, 47, 26, 48, 29, 49, 29, 50 }, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 17, 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 }, conformers { { x { { 31191, 10, -4 }, { 94644, 10, -4 }, { 48511, 10, -4 }, { 27688, 10, -4 }, { 35823, 10, -4 }, { 48511, 10, -4 }, { 41701, 10, -4 }, { 40421, 10, -4 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 56602, 10, -4 }, { 53511, 10, -4 }, { 43511, 10, -4 }, { 66112, 10, -4 }, { 37634, 10, -4 }, { 48511, 10, -4 }, { 73544, 10, -4 }, { 68191, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 83054, 10, -4 }, { 77702, 10, -4 }, { 85133, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 60986, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 59576, 10, -4 }, { 52863, 10, -4 }, { 47867, 10, -4 }, { 72254, 10, -4 }, { 63584, 10, -4 }, { 62541, 10, -4 }, { 87662, 10, -4 }, { 78991, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 } }, y { { -18965, 10, -4 }, { -15448, 10, -4 }, { -48965, 10, -4 }, { 13468, 10, -4 }, { 31739, 10, -4 }, { -8965, 10, -4 }, { 23649, 10, -4 }, { -3087, 10, -4 }, { 4792, 10, -3 }, { 48965, 10, -4 }, { 38784, 10, -4 }, { 40875, 10, -4 }, { 30694, 10, -4 }, { -3087, 10, -4 }, { 6424, 10, -4 }, { 6424, 10, -4 }, { -6177, 10, -4 }, { 14514, 10, -4 }, { -18965, 10, -4 }, { 514, 10, -4 }, { -15959, 10, -4 }, { -23965, 10, -4 }, { -23965, 10, -4 }, { -2576, 10, -4 }, { -19049, 10, -4 }, { -12358, 10, -4 }, { -33965, 10, -4 }, { -33965, 10, -4 }, { -38965, 10, -4 }, { 54104, 10, -4 }, { 4942, 10, -3 }, { 51683, 10, -4 }, { 54925, 10, -4 }, { 42251, 10, -4 }, { 34324, 10, -4 }, { 1297, 10, -4 }, { 37408, 10, -4 }, { 45335, 10, -4 }, { 27976, 10, -4 }, { 24734, 10, -4 }, { 7713, 10, -4 }, { 1259, 10, -3 }, { 24297, 10, -4 }, { 6579, 10, -4 }, { -20107, 10, -4 }, { -20865, 10, -4 }, { 1573, 10, -4 }, { -25113, 10, -4 }, { -37065, 10, -4 }, { -37065, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 17, 17, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 17, 20, 21, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 605, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07BA0000600000000000000000000000001000000003C60 80000000000000014000001E02180000000C2AC1982430C082620000A803257250009204002107 001AA801386688082032C19391C42008608800C8C8071C88808E04004000008000100800800001 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 "3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(1-piperidyl)- 3,4-dihydropyrazole-5-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 "3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(1-piperidinyl )-3,4-dihydropyrazole-5-carboxamide" }, { 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 "3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperid in-1-yl-3,4-dihydropyrazole-5-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 "3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl -3,4-dihydropyrazole-5-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 "3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl -3,4-dihydropyrazole-5-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)-N-piperidino-2-p yrazoline-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/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29) 26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,1 3H2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMMMJGKFKKBRQR-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 { 57, 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 "450.078094" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21Cl3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)NC(=O)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)C l)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)NC(=O)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)C l)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 { 479, 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 "450.078094" } }, count { heavy-atom 29, 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 } } }