PC-Compounds ::= { { id { id cid 24822683 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 19, 54, 8, 9, 12, 10, 11, 13, 16, 21, 46, 20, 23, 50, 21, 23, 21, 29, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 18, 44, 45, 20, 22, 47, 48, 49, 24, 25, 26, 27, 51, 28, 52, 29, 53, 30, 55, 30, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 20, bottom 22, below 47, parity any, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 89282, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 75252, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 } }, y { { 4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -55, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 5, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { -5, 10, -1 }, { 5, 10, 0 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { -5975, 10, -3 }, { -5975, 10, -3 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { -219, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 }, { -219, 10, -2 }, { -69, 10, -2 }, { 412, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 231, 10, -2 }, { 531, 10, -2 }, { 288, 10, -2 }, { 81, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 369, 10, -2 }, { -81, 10, -2 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 12, 14, 15, 16, 17, 19, 22, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 21, 23, 21, 29, 14, 15, 16, 17, 18, 18, 1, 24, 25, 26, 27, 28, 29, 30, 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 { 494, 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 '00000371E07BA0000000000000000000000000000000000000003C78 8100000000000001D000001E00100800000C1CE19A063FF097C81200A002366764008280293102 A009D8A0386C988A7EA2C0D9D19474086CD003D8D82790C0A00E00000000040000000000000008 000000000000000000'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 "2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]am ino]-1-phenyl-ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-[3-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]am ino]-1-phenylethanol" }, { 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 "2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]am ino]-1-phenylethanol" }, { 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 "2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]am ino]-1-phenylethanol" }, { 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 "2-[[2-[[3-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4 -yl]amino]-1-phenyl-ethanol" }, { 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 "2-[[2-[3-(4-methylpiperazino)anilino]pyrimidin-4-yl]amino] -1-phenyl-ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H28N6O/c1-28-12-14-29(15-13-28)20-9-5-8-19(16- 20)26-23-24-11-10-22(27-23)25-17-21(30)18-6-3-2-4-7-18/h2-11,16,21,30H,12-15,1 7H2,1H3,(H2,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OFDLGRPPOCHPST-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 { 32, 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 "404.23245954" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28N6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=CC(=C2)NC3=NC=CC(=N3)NCC(C4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=CC(=C2)NC3=NC=CC(=N3)NCC(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 "2021.10.14" }, value fval { 766, 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 "404.23245954" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }