PC-Compounds ::= { { id { id cid 6602942 }, 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 }, element { cl, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 63, 18, 26, 17, 11, 12, 15, 13, 14, 16, 17, 23, 45, 8, 23, 27, 25, 27, 29, 27, 30, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 18, 19, 20, 21, 44, 22, 46, 22, 47, 48, 24, 25, 49, 28, 50, 51, 52, 53, 54, 55, 31, 32, 31, 33, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 51978, 10, -4 }, { 15407, 10, -4 }, { 68312, 10, -4 }, { 49291, 10, -4 }, { 34428, 10, -4 }, { 73665, 10, -4 }, { 91265, 10, -4 }, { 99355, 10, -4 }, { 82605, 10, -4 }, { 99926, 10, -4 }, { 39781, 10, -4 }, { 5137, 10, -3 }, { 32349, 10, -4 }, { 43939, 10, -4 }, { 56723, 10, -4 }, { 26997, 10, -4 }, { 66233, 10, -4 }, { 17486, 10, -4 }, { 29076, 10, -4 }, { 10055, 10, -4 }, { 21644, 10, -4 }, { 12134, 10, -4 }, { 83175, 10, -4 }, { 86265, 10, -4 }, { 96265, 10, -4 }, { 5897, 10, -4 }, { 91265, 10, -4 }, { 102143, 10, -4 }, { 82605, 10, -4 }, { 99926, 10, -4 }, { 91265, 10, -4 }, { 73945, 10, -4 }, { 108586, 10, -4 }, { 42691, 10, -4 }, { 34895, 10, -4 }, { 54656, 10, -4 }, { 57119, 10, -4 }, { 29064, 10, -4 }, { 26601, 10, -4 }, { 41028, 10, -4 }, { 48825, 10, -4 }, { 59633, 10, -4 }, { 51837, 10, -4 }, { 34972, 10, -4 }, { 72376, 10, -4 }, { 4158, 10, -4 }, { 22934, 10, -4 }, { 7526, 10, -4 }, { 82621, 10, -4 }, { 7812, 10, -4 }, { 0, 10, 0 }, { 3981, 10, -4 }, { 97127, 10, -4 }, { 105787, 10, -4 }, { 107159, 10, -4 }, { 91265, 10, -4 }, { 77045, 10, -4 }, { 68576, 10, -4 }, { 70845, 10, -4 }, { 111686, 10, -4 }, { 113955, 10, -4 }, { 105486, 10, -4 }, { 61978, 10, -4 } }, y { { 0, 10, 0 }, { 60409, 10, -4 }, { 61431, 10, -4 }, { 67611, 10, -4 }, { 54229, 10, -4 }, { 77904, 10, -4 }, { 80691, 10, -4 }, { 74814, 10, -4 }, { 95691, 10, -4 }, { 95691, 10, -4 }, { 70701, 10, -4 }, { 5783, 10, -3 }, { 6401, 10, -3 }, { 51138, 10, -4 }, { 74302, 10, -4 }, { 47537, 10, -4 }, { 71212, 10, -4 }, { 50628, 10, -4 }, { 37756, 10, -4 }, { 43936, 10, -4 }, { 31064, 10, -4 }, { 34155, 10, -4 }, { 74814, 10, -4 }, { 65303, 10, -4 }, { 65303, 10, -4 }, { 63499, 10, -4 }, { 90691, 10, -4 }, { 57213, 10, -4 }, { 105691, 10, -4 }, { 105691, 10, -4 }, { 110691, 10, -4 }, { 110691, 10, -4 }, { 110691, 10, -4 }, { 76176, 10, -4 }, { 74518, 10, -4 }, { 52572, 10, -4 }, { 60152, 10, -4 }, { 69268, 10, -4 }, { 61688, 10, -4 }, { 45664, 10, -4 }, { 47321, 10, -4 }, { 79777, 10, -4 }, { 7812, 10, -3 }, { 3584, 10, -3 }, { 83968, 10, -4 }, { 45852, 10, -4 }, { 25, 10, -1 }, { 30006, 10, -4 }, { 60287, 10, -4 }, { 69396, 10, -4 }, { 65415, 10, -4 }, { 57603, 10, -4 }, { 53568, 10, -4 }, { 52197, 10, -4 }, { 60857, 10, -4 }, { 116891, 10, -4 }, { 116061, 10, -4 }, { 113791, 10, -4 }, { 105322, 10, -4 }, { 105322, 10, -4 }, { 113791, 10, -4 }, { 116061, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 9, 10, 10, 16, 16, 18, 19, 20, 21, 23, 24, 29, 30 }, aid2 { 8, 23, 25, 27, 29, 27, 30, 18, 19, 20, 21, 22, 22, 24, 25, 31, 31 } } } } } }, 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 7 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB0000400000000000000000000000001600000003C58 8000000000000001F000001E0018000000080CC1960633F697C81400AA0127727400928C2B2122 A01D9820BF6C988E6E22C4F9FB95B4287CDD13D8E8279040000000000000000010000000000000 002000000000000000'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 "N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2 -[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride" }, { 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 "N-[2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-3-pyrazolyl]-2- [4-(2-methoxyphenyl)-1-piperazinyl]acetamide;hydrochloride" }, { 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 "N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3 -yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride" }, { 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 "N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2- [4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride" }, { 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 "N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2 -[4-(2-methoxyphenyl)piperazin-1-yl]ethanamide;hydrochloride" }, { 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 "N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2 -[4-(2-methoxyphenyl)piperazino]acetamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H29N7O2.ClH/c1-16-13-17(2)25-23(24-16)30-21(14 -18(3)27-30)26-22(31)15-28-9-11-29(12-10-28)19-7-5-6-8-20(19)32-4;/h5-8,13-14H ,9-12,15H2,1-4H3,(H,26,31);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VGOGGCHGCSDMFW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.2149509" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30ClN7O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)CN3CCN(CC3)C4=CC=CC=C4O C)C.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=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)CN3CCN(CC3)C4=CC=CC=C4O C)C.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 { 884, 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 "471.2149509" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }