PC-Compounds ::= { { id { id cid 54801 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 22 }, aid2 { 20, 15, 17, 22, 5, 9, 11, 10, 12, 8, 15, 32, 21, 41, 42, 9, 10, 23, 24, 25, 26, 27, 13, 28, 29, 14, 30, 31, 33, 34, 35, 36, 37, 38, 16, 17, 18, 19, 20, 39, 21, 40, 21, 43, 44, 45 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 62731, 10, -4 }, { 43763, 10, -4 }, { 65519, 10, -4 }, { 33818, 10, -4 }, { 75464, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 60165, 10, -4 }, { 40887, 10, -4 }, { 43451, 10, -4 }, { 65831, 10, -4 }, { 68395, 10, -4 }, { 49336, 10, -4 }, { 42054, 10, -4 }, { 67228, 10, -4 }, { 59946, 10, -4 }, { 6001, 10, -3 }, { 3317, 10, -3 }, { 27652, 10, -4 }, { 34466, 10, -4 }, { 74816, 10, -4 }, { 8163, 10, -3 }, { 76112, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -27689, 10, -4 }, { 7311, 10, -4 }, { -7689, 10, -4 }, { 32699, 10, -4 }, { 32699, 10, -4 }, { 7311, 10, -4 }, { -37689, 10, -4 }, { 17311, 10, -4 }, { 23189, 10, -4 }, { 23189, 10, -4 }, { 40789, 10, -4 }, { 40789, 10, -4 }, { 39744, 10, -4 }, { 39744, 10, -4 }, { 2311, 10, -4 }, { -7689, 10, -4 }, { -12689, 10, -4 }, { -12689, 10, -4 }, { -22689, 10, -4 }, { -22689, 10, -4 }, { -27689, 10, -4 }, { -12689, 10, -4 }, { 14496, 10, -4 }, { 2571, 10, -3 }, { 17819, 10, -4 }, { 17819, 10, -4 }, { 2571, 10, -3 }, { 43507, 10, -4 }, { 46749, 10, -4 }, { 46749, 10, -4 }, { 43507, 10, -4 }, { 4211, 10, -4 }, { 4591, 10, -3 }, { 39096, 10, -4 }, { 33578, 10, -4 }, { 33578, 10, -4 }, { 39096, 10, -4 }, { 4591, 10, -3 }, { -9589, 10, -4 }, { -25789, 10, -4 }, { -40789, 10, -4 }, { -40789, 10, -4 }, { -732, 10, -3 }, { -15789, 10, -4 }, { -18059, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20 }, aid2 { 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 373, 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 5 }, { 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 2 }, { 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 5 }, { 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 '00000371E073B0000400000000000000000000000001600000003000 00000000000000010000001E02180000000C2EC1982632C682C004008802255250008208002427 001088810E6EC80C663685F69B94316866F61988E98798D9219E08200022000800101040004400 100020000000000000'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 "4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy -benzamide" }, { 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 "4-amino-5-chloro-N-(1,2-diethyl-4-pyrazolidinyl)-2-methoxy benzamide" }, { 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 "4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2- methoxybenzamide" }, { 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 "4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy benzamide" }, { 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 "4-azanyl-5-chloranyl-N-(1,2-diethylpyrazolidin-4-yl)-2-met hoxy-benzamide" }, { 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 "4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy -benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11 -6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YFXIKEZOBJFVAQ-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.1509537" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H23ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.82" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)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 { 708, 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 "326.1509537" } }, count { heavy-atom 22, 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 } } }