PC-Compounds ::= { { id { id cid 58448973 }, 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, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 14, 22, 10, 15, 14, 15, 19, 12, 21, 15, 43, 44, 24, 25, 26, 23, 28, 25, 27, 11, 12, 13, 14, 30, 31, 16, 32, 33, 34, 17, 35, 18, 20, 22, 36, 37, 38, 39, 40, 21, 41, 42, 23, 24, 45, 28, 27, 46, 29, 47, 48, 49, 50 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 13, 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 }, conformers { { x { { 2, 10, 0 }, { 88301, 10, -4 }, { 5, 10, 0 }, { 35, 10, -1 }, { 5366, 10, -3 }, { 5, 10, 0 }, { 114282, 10, -4 }, { 96962, 10, -4 }, { 123744, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 6232, 10, -3 }, { 70981, 10, -4 }, { 79641, 10, -4 }, { 3, 10, 0 }, { 70981, 10, -4 }, { 6232, 10, -3 }, { 88301, 10, -4 }, { 96962, 10, -4 }, { 105622, 10, -4 }, { 114282, 10, -4 }, { 123744, 10, -4 }, { 12958, 10, -3 }, { 105622, 10, -4 }, { 13958, 10, -3 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 512, 10, -2 }, { 45, 10, -1 }, { 388, 10, -2 }, { 6232, 10, -3 }, { 75656, 10, -4 }, { 83626, 10, -4 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 7635, 10, -3 }, { 6232, 10, -3 }, { 469, 10, -2 }, { 562, 10, -2 }, { 105622, 10, -4 }, { 12567, 10, -3 }, { 105622, 10, -4 }, { 13958, 10, -3 }, { 14578, 10, -3 }, { 13958, 10, -3 } }, y { { -2985, 10, -4 }, { 20675, 10, -4 }, { -2985, 10, -4 }, { -11645, 10, -4 }, { 20675, 10, -4 }, { -20306, 10, -4 }, { 5675, 10, -4 }, { -4325, 10, -4 }, { -7372, 10, -4 }, { 5675, 10, -4 }, { 5675, 10, -4 }, { 10675, 10, -4 }, { 15675, 10, -4 }, { -2985, 10, -4 }, { -11645, 10, -4 }, { 5675, 10, -4 }, { 10675, 10, -4 }, { 5675, 10, -4 }, { -20306, 10, -4 }, { 20675, 10, -4 }, { 25675, 10, -4 }, { 10675, 10, -4 }, { 5675, 10, -4 }, { 10675, 10, -4 }, { -4325, 10, -4 }, { 8722, 10, -4 }, { 675, 10, -4 }, { -9325, 10, -4 }, { 675, 10, -4 }, { 11781, 10, -4 }, { 7796, 10, -4 }, { 15675, 10, -4 }, { 21875, 10, -4 }, { 15675, 10, -4 }, { -525, 10, -4 }, { 926, 10, -4 }, { 926, 10, -4 }, { -17206, 10, -4 }, { -25675, 10, -4 }, { -23406, 10, -4 }, { 23775, 10, -4 }, { 31875, 10, -4 }, { -25675, 10, -4 }, { -20306, 10, -4 }, { 16875, 10, -4 }, { 14616, 10, -4 }, { -15525, 10, -4 }, { -5525, 10, -4 }, { 675, 10, -4 }, { 6875, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 7, 8, 8, 9, 9, 10, 12, 16, 17, 20, 23, 25, 26 }, aid2 { 12, 21, 24, 25, 26, 23, 28, 25, 27, 13, 16, 17, 20, 21, 24, 28, 27 } } } } } }, 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 { 698, 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 1 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000001600000002C58 8000000000005801F800001E00100000000C8CC19F043FB09F4C1800A803B777740082802D3712 A009D821B874D888687AC0DDB1942088688302C8C8E71C89C09E00000000000000000000000000 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 "2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazi n-6-yl)-2-oxo-ethyl]-2-pyridyl]-5H-pyrimidin-4-one" }, { 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 "2-amino-3,6-dimethyl-6-[4-[2-(2-methyl-6-imidazo[1,2-a]pyr azinyl)-2-oxoethyl]-2-pyridinyl]-5H-pyrimidin-4-one" }, { 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 "2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazi n-6-yl)-2-oxoethyl]pyridin-2-yl]-5H-pyrimidin-4-one" }, { 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 "2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazi n-6-yl)-2-oxoethyl]pyridin-2-yl]-5H-pyrimidin-4-one" }, { 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 "2-azanyl-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyraz in-6-yl)-2-oxidanylidene-ethyl]pyridin-2-yl]-5H-pyrimidin-4-one" }, { 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 "2-amino-6-[4-[2-keto-2-(2-methylimidazo[1,2-a]pyrazin-6-yl )ethyl]-2-pyridyl]-3,6-dimethyl-5H-pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N7O2/c1-12-10-27-11-14(23-9-17(27)24-12)15( 28)6-13-4-5-22-16(7-13)20(2)8-18(29)26(3)19(21)25-20/h4-5,7,9-11H,6,8H2,1-3H3, (H2,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZETJTYPEIUDKNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 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 "391.17567294" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN2C=C(N=CC2=N1)C(=O)CC3=CC(=NC=C3)C4(CC(=O)N(C(=N4)N) C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN2C=C(N=CC2=N1)C(=O)CC3=CC(=NC=C3)C4(CC(=O)N(C(=N4)N) C)C" }, { 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 { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.17567294" } }, count { heavy-atom 29, 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 -1 } } }