PC-Compounds ::= { { id { id cid 9956119 }, 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, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 27, 13, 17, 37, 14, 19, 39, 12, 17, 16, 23, 40, 17, 18, 14, 22, 23, 31, 32, 12, 14, 18, 15, 16, 33, 34, 20, 21, 35, 36, 38, 22, 24, 25, 26, 41, 42, 28, 43, 44, 45, 27, 46, 27, 47, 29, 48, 30, 49, 31, 32, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, triple, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 80413, 10, -4 }, { 63092, 10, -4 }, { 80413, 10, -4 }, { 36636, 10, -4 }, { 71753, 10, -4 }, { 89073, 10, -4 }, { 63092, 10, -4 }, { 44727, 10, -4 }, { 97734, 10, -4 }, { 132375, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 80413, 10, -4 }, { 45772, 10, -4 }, { 63092, 10, -4 }, { 89073, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 29945, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 34945, 10, -4 }, { 97734, 10, -4 }, { 2, 10, 0 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 106394, 10, -4 }, { 115054, 10, -4 }, { 115054, 10, -4 }, { 106394, 10, -4 }, { 123714, 10, -4 }, { 74307, 10, -4 }, { 78292, 10, -4 }, { 95179, 10, -4 }, { 91194, 10, -4 }, { 85782, 10, -4 }, { 49063, 10, -4 }, { 35348, 10, -4 }, { 83704, 10, -4 }, { 49063, 10, -4 }, { 32424, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 77122, 10, -4 }, { 49063, 10, -4 }, { 106394, 10, -4 }, { 120423, 10, -4 }, { 106394, 10, -4 } }, y { { 25, 10, -1 }, { 55, 10, -1 }, { -5, 10, -1 }, { 10933, 10, -4 }, { 1, 10, 0 }, { -3, 10, 0 }, { -5, 10, -1 }, { 24945, 10, -4 }, { -45, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 18364, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 27024, 10, -4 }, { -35, 10, -1 }, { 17319, 10, -4 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -3, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -19, 10, -2 }, { -31, 10, -2 }, { 4868, 10, -4 }, { -331, 10, -2 }, { 269, 10, -2 }, { 32688, 10, -4 }, { 23485, 10, -4 }, { 16671, 10, -4 }, { 11153, 10, -4 }, { 431, 10, -2 }, { 431, 10, -2 }, { -238, 10, -2 }, { -319, 10, -2 }, { -562, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 11, 11, 15, 15, 19, 20, 21, 23, 25, 26, 28, 29, 30 }, aid2 { 14, 19, 12, 17, 17, 18, 14, 22, 23, 31, 12, 18, 20, 21, 22, 25, 26, 28, 27, 27, 29, 30, 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 { 645, 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 3 }, { 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 7 }, { 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 '00000371E07BC0000600000000000000000000000001600000003C58 8000000000000001FC00001C02100000000C0AC11F243FB096C99000B00736676400A2802DB117 A009D9A038769888E8E2C1DBD1942408689002C8C82F1080C00E04000000008100000800000001 020000000000000000'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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl )pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile" }, { 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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl )-2-pyrimidinyl]amino]ethylamino]-3-pyridinecarbonitrile" }, { 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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidaz ol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile" }, { 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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl )pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile" }, { 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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl )pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile" }, { 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 "6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl )pyrimidin-2-yl]amino]ethylamino]nicotinonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-2 0(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6 -7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQGNHMOJWBZFQQ-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 { 43, 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 "464.1031480" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H18Cl2N8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C= C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C= C4)C#N" }, { 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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "464.1031480" } }, count { heavy-atom 32, 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 } } }