PC-Compounds ::= { { id { id cid 57918537 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 7, 33, 8, 10, 29, 16, 24, 25, 10, 23, 13, 23, 16, 21, 8, 9, 26, 27, 28, 11, 12, 15, 17, 30, 18, 31, 14, 15, 19, 21, 32, 20, 22, 34, 22, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 26, parity clockwise, 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 }, conformers { { x { { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 5445, 10, -3 }, { 45981, 10, -4 }, { 4825, 10, -3 } }, y { { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { -55, 10, -1 }, { -5, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { -188, 10, -2 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -69, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 81, 10, -2 }, { -231, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { -612, 10, -2 }, { -81, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 11, 12, 13, 14, 14, 16, 17, 18, 19 }, aid2 { 10, 23, 13, 23, 16, 21, 1, 11, 12, 15, 17, 18, 15, 19, 21, 20, 22, 22, 20 } } } } } }, 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 { 388, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BA0000000000000000000000000000000000000003C58 8000000000000001F000001E00100800000C1CE19E063FB097C81200A003366764008280293102 A009D8A0386C988A3EE2C0D9D18474086CD003D8D82790C0A00E00000000000000000000000000 000000000000000000'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 "(1R)-2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]ami no]-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 "2021.05.07" }, value sval "(1R)-2-[[6-[6-(dimethylamino)-3-pyridinyl]-4-pyrimidinyl]a mino]-1-phenylethanol" }, { 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 "(1R)-2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin -4-yl]amino]-1-phenylethanol" }, { 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 "(1R)-2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]a mino]-1-phenylethanol" }, { 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 "(1R)-2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]a mino]-1-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 "(1R)-2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]ami no]-1-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/C19H21N5O/c1-24(2)19-9-8-15(11-21-19)16-10-18(23- 13-22-16)20-12-17(25)14-6-4-3-5-7-14/h3-11,13,17,25H,12H2,1-2H3,(H,20,22,23)/t 17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FWPWFAHUOAJOHF-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "335.17461031" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NCC(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NC[C@@H](C3=CC=CC=C3)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 { 742, 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 "335.17461031" } }, count { heavy-atom 25, 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 } } }