PC-Compounds ::= { { id { id cid 58448949 }, 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 }, element { f, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 13, 22, 9, 15, 13, 15, 21, 15, 43, 44, 24, 26, 28, 23, 26, 10, 11, 12, 13, 30, 31, 14, 16, 32, 33, 34, 17, 35, 19, 18, 20, 22, 36, 37, 20, 38, 39, 40, 41, 42, 23, 25, 25, 27, 45, 46, 29, 47, 29, 48, 49 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 12, 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 }, conformers { { x { { 2, 10, 0 }, { 3232, 10, -3 }, { 63301, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 6232, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 5232, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5232, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 27571, 10, -4 }, { 27571, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 5135, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 5769, 10, -3 }, { 5542, 10, -3 }, { 46951, 10, -4 }, { 6542, 10, -3 }, { 6542, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 10067, 10, -3 }, { 10067, 10, -3 }, { 11078, 10, -3 } }, y { { -49, 10, -3 }, { 3549, 10, -3 }, { -549, 10, -3 }, { 951, 10, -3 }, { 2683, 10, -3 }, { 1817, 10, -3 }, { -3049, 10, -3 }, { -3049, 10, -3 }, { 951, 10, -3 }, { 1817, 10, -3 }, { -49, 10, -3 }, { 451, 10, -3 }, { 2683, 10, -3 }, { -549, 10, -3 }, { 1817, 10, -3 }, { -549, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { 3549, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { -2049, 10, -3 }, { -1549, 10, -3 }, { -3549, 10, -3 }, { -17443, 10, -4 }, { -33538, 10, -4 }, { -2549, 10, -3 }, { 22155, 10, -4 }, { 14185, 10, -4 }, { 9879, 10, -4 }, { 141, 10, -3 }, { -86, 10, -3 }, { -239, 10, -3 }, { -2524, 10, -3 }, { -2524, 10, -3 }, { -1859, 10, -3 }, { -2669, 10, -3 }, { 3239, 10, -3 }, { 4086, 10, -3 }, { 3859, 10, -3 }, { 23539, 10, -4 }, { 128, 10, -2 }, { -929, 10, -3 }, { -4169, 10, -3 }, { -1155, 10, -3 }, { -39431, 10, -4 }, { -2549, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 11, 11, 14, 16, 17, 19, 23, 24, 24, 27, 28 }, aid2 { 24, 26, 28, 23, 26, 12, 14, 16, 17, 19, 20, 20, 25, 25, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 701, 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 5 }, { 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 '00000371E07BB1000000000000000000000000000001600000003C40 8000000000005801F000001F00100000000C8CC19E0C3FD0B74C1800A803B57774008280293702 A009D821B864D88828FAC0DDF1842508688302C8C9A71C88C08E80000200000000000000040000 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-6-[2-fluoro-5-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-y l-ethyl)phenyl]-3,6-dimethyl-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-6-[2-fluoro-5-[2-oxo-2-(3-pyrrolo[1,2-c]pyrimidiny l)ethyl]phenyl]-3,6-dimethyl-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-6-[2-fluoro-5-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-y lethyl)phenyl]-3,6-dimethyl-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-6-[2-fluoro-5-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-y lethyl)phenyl]-3,6-dimethyl-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-6-[2-fluoranyl-5-(2-oxidanylidene-2-pyrrolo[1,2-c ]pyrimidin-3-yl-ethyl)phenyl]-3,6-dimethyl-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-[2-fluoro-5-(2-keto-2-pyrrolo[1,2-c]pyrimidin-3- yl-ethyl)phenyl]-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/C21H20FN5O2/c1-21(11-19(29)26(2)20(23)25-21)15-8- 13(5-6-16(15)22)9-18(28)17-10-14-4-3-7-27(14)12-24-17/h3-8,10,12H,9,11H2,1-2H3 ,(H2,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "REMGWYPZPSMUHU-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 { 21, 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 "393.16010306" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N 3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N 3)F" }, { 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 { 931, 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 "393.16010306" } }, 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 } } }