PC-Compounds ::= { { id { id cid 69378581 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 44, 10, 15, 33, 14, 18, 19, 14, 15, 18, 21, 15, 24, 21, 25, 9, 10, 11, 13, 31, 12, 16, 32, 17, 34, 35, 36, 37, 20, 17, 38, 39, 22, 40, 41, 42, 24, 43, 23, 25, 45, 26, 27, 46, 47, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 13, bottom 8, below 31, parity counterclockwise, 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, 51, 52 }, conformers { { x { { 132583, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 106603, 10, -4 }, { 109893, 10, -4 }, { 112163, 10, -4 }, { 109893, 10, -4 }, { 118363, 10, -4 }, { 137953, 10, -4 }, { 123923, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 75252, 10, -4 }, { 132583, 10, -4 }, { 68671, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -144, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -156, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { 187, 10, -2 }, { -9031, 10, -4 }, { -175, 10, -2 }, { -19769, 10, -4 }, { 187, 10, -2 }, { 268, 10, -2 }, { -94, 10, -2 }, { -156, 10, -2 }, { -94, 10, -2 }, { 187, 10, -2 }, { -206, 10, -2 }, { 187, 10, -2 }, { 268, 10, -2 }, { 268, 10, -2 }, { -125, 10, -2 }, { 118, 10, -2 }, { -206, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 14, 16, 18, 20, 22, 23, 23, 26, 27, 28, 29 }, aid2 { 14, 15, 18, 21, 15, 24, 21, 25, 10, 11, 1, 12, 16, 17, 20, 17, 22, 24, 25, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 516, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000000000000003C78 8100000000000001F400001E00100800000C1CE19B063FF097C81200A002366764008280293102 A009D820386C98883EE2C0D9D18474086ED003C8D82790C0A00E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimi din-2-yl]amino]phenyl]ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenyl-4-pyrimidinyl)amino]-2-pyr imidinyl]amino]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino ]pyrimidin-2-yl]amino]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimi din-2-yl]amino]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimi din-2-yl]amino]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimi din-2-yl]amino]phenyl]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N6O/c1-16(30)18-10-6-7-11-19(18)26-23-25-15 -13-21(28-23)29(2)20-12-14-24-22(27-20)17-8-4-3-5-9-17/h3-16,30H,1-2H3,(H,25,2 6,28)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JXBQDCUNHBPAOF-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.18550935" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1NC2=NC=CC(=N2)N(C)C3=NC(=NC=C3)C4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C1=CC=CC=C1NC2=NC=CC(=N2)N(C)C3=NC(=NC=C3)C4=CC=CC =C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 871, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.18550935" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }