PC-Compounds ::= { { id { id cid 15949746 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31 }, aid2 { 12, 20, 13, 15, 17, 12, 16, 21, 9, 16, 16, 48, 49, 29, 31, 30, 31, 10, 11, 12, 13, 14, 18, 19, 32, 15, 33, 20, 24, 34, 35, 22, 36, 23, 37, 26, 38, 39, 40, 25, 27, 25, 41, 42, 43, 44, 45, 28, 46, 47, 29, 30, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 38763, 10, -4 }, { 94908, 10, -4 }, { 80514, 10, -4 }, { 41551, 10, -4 }, { 57731, 10, -4 }, { 49641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 64422, 10, -4 }, { 54641, 10, -4 }, { 44641, 10, -4 }, { 71854, 10, -4 }, { 6849, 10, -3 }, { 78435, 10, -4 }, { 49641, 10, -4 }, { 8965, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 85126, 10, -4 }, { 3204, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 9774, 10, -3 }, { 54641, 10, -4 }, { 82036, 10, -4 }, { 3732, 10, -3 }, { 88728, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71206, 10, -4 }, { 6539, 10, -3 }, { 86183, 10, -4 }, { 9411, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 33956, 10, -4 }, { 26144, 10, -4 }, { 30124, 10, -4 }, { 68671, 10, -4 }, { 101384, 10, -4 }, { 102756, 10, -4 }, { 94096, 10, -4 }, { 54641, 10, -4 }, { 78219, 10, -4 }, { 76562, 10, -4 }, { 44272, 10, -4 }, { 5501, 10, -3 }, { 93335, 10, -4 }, { 92876, 10, -4 }, { 8412, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -2862, 10, -4 }, { 2075, 10, -3 }, { 5616, 10, -4 }, { 14739, 10, -4 }, { 14739, 10, -4 }, { 30617, 10, -4 }, { -39771, 10, -4 }, { -24771, 10, -4 }, { 5229, 10, -4 }, { 7308, 10, -4 }, { -4771, 10, -4 }, { 5229, 10, -4 }, { 616, 10, -4 }, { 16443, 10, -4 }, { 15398, 10, -4 }, { 20617, 10, -4 }, { 1549, 10, -4 }, { -9771, 10, -4 }, { -9771, 10, -4 }, { 22829, 10, -4 }, { 17829, 10, -4 }, { -19771, 10, -4 }, { -19771, 10, -4 }, { 7427, 10, -4 }, { -24771, 10, -4 }, { 3234, 10, -3 }, { -24771, 10, -4 }, { 39771, 10, -4 }, { -34771, 10, -4 }, { -19771, 10, -4 }, { -34771, 10, -4 }, { -555, 10, -3 }, { 21813, 10, -4 }, { -3591, 10, -4 }, { -2758, 10, -4 }, { -6671, 10, -4 }, { -6671, 10, -4 }, { 23726, 10, -4 }, { 19745, 10, -4 }, { 11933, 10, -4 }, { -22871, 10, -4 }, { 2411, 10, -4 }, { 11071, 10, -4 }, { 12443, 10, -4 }, { -30971, 10, -4 }, { 37226, 10, -4 }, { 29429, 10, -4 }, { 33717, 10, -4 }, { 33717, 10, -4 }, { 35623, 10, -4 }, { 44379, 10, -4 }, { 4392, 10, -3 }, { -37871, 10, -4 }, { -13571, 10, -4 }, { -37871, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 8, 9, 10, 10, 11, 11, 14, 18, 19, 22, 23, 27, 27 }, aid2 { 13, 15, 29, 31, 30, 31, 11, 13, 14, 18, 19, 15, 22, 23, 25, 25, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 721, 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 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 '00000371E07BB0000000000000000000000000000001620000003C40 0000000000000001F000001E00100000000C8CC19E043F90974C1000A803B57774008280293702 A009D821B864D88868F2C0DDF1942508688302C8C9A71C89C09E80000200000000000000040000 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-5-(1-ethyl-5-propanoyl-pyrrol-3-yl)-3-methyl-5-(3- pyrimidin-5-ylphenyl)imidazol-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-5-[1-ethyl-5-(1-oxopropyl)-3-pyrrolyl]-3-methyl-5- [3-(5-pyrimidinyl)phenyl]-4-imidazolone" }, { 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-5-(1-ethyl-5-propanoylpyrrol-3-yl)-3-methyl-5-(3-p yrimidin-5-ylphenyl)imidazol-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-5-(1-ethyl-5-propanoylpyrrol-3-yl)-3-methyl-5-(3-p yrimidin-5-ylphenyl)imidazol-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-5-(1-ethyl-5-propanoyl-pyrrol-3-yl)-3-methyl-5-(3 -pyrimidin-5-ylphenyl)imidazol-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-5-(1-ethyl-5-propionyl-pyrrol-3-yl)-3-methyl-5-[3- (5-pyrimidyl)phenyl]-2-imidazolin-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/C23H24N6O2/c1-4-20(30)19-10-18(13-29(19)5-2)23(21 (31)28(3)22(24)27-23)17-8-6-7-15(9-17)16-11-25-14-26-12-16/h6-14H,4-5H2,1-3H3, (H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MMIKRUBWWZOLGG-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 { 14, 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 "416.19607403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)C1=CC(=CN1CC)C2(C(=O)N(C(=N2)N)C)C3=CC=CC(=C3)C4=CN =CN=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)C1=CC(=CN1CC)C2(C(=O)N(C(=N2)N)C)C3=CC=CC(=C3)C4=CN =CN=C4" }, { 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 { 107, 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 "416.19607403" } }, count { heavy-atom 31, 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 } } }