PC-Compounds ::= { { id { id cid 9865515 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 15, 9, 17, 37, 15, 16, 38, 17, 19, 17, 26, 18, 47, 48, 28, 30, 9, 11, 12, 31, 32, 13, 14, 15, 13, 33, 14, 34, 35, 36, 18, 20, 22, 21, 23, 24, 39, 27, 28, 25, 40, 26, 41, 25, 42, 43, 44, 29, 45, 46, 30, 49, 50 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 115263, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 127214, 10, -4 }, { 155273, 10, -4 }, { 40611, 10, -4 }, { 141244, 10, -4 }, { 155273, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 146613, 10, -4 }, { 135874, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -81, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -12, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { 312, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -81, 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, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 10, 10, 11, 12, 16, 16, 18, 19, 20, 21, 21, 22, 23, 24, 27, 29 }, aid2 { 17, 19, 17, 26, 28, 30, 11, 12, 13, 14, 13, 14, 18, 20, 22, 23, 24, 27, 28, 25, 26, 25, 29, 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 { 538, 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 6 }, { 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 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 '00000371E07BA0000000000000000000000000000000000000003C78 8100000000000001F400001E00100000000C08C19E043DD096C81000A803357774008280293502 A009D8A13874D88868F2C0DDD1942508689402C8C9A71888008E40000000000000208000000000 000040000000000000'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-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]m ethyl]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 "N-(2-aminophenyl)-4-[[[4-(3-pyridinyl)-2-pyrimidinyl]amino ]methyl]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 "N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl )amino]methyl]benzamide" }, { 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-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino] methyl]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 "N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino] methyl]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 "N-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]m ethyl]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/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16 (8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28 ,30)(H,26,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HRNLUBSXIHFDHP-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 { 28, 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 "396.16985928" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20N6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC =C4" }, { 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 { 106, 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 "396.16985928" } }, 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 } } }