PC-Compounds ::= { { id { id cid 58448733 }, 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 }, element { cl, 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, 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, 7, 7, 7, 8, 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, 24, 25, 26, 26, 27, 28, 28 }, aid2 { 29, 14, 22, 10, 15, 14, 15, 19, 12, 21, 15, 43, 44, 24, 27, 28, 23, 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, 25, 25, 26, 45, 29, 46, 47, 29, 48 }, order { single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 4, 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 }, conformers { { x { { 10592, 10, -3 }, { 2366, 10, -3 }, { 54641, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 5366, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 4366, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 4366, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 18911, 10, -4 }, { 18911, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4269, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4903, 10, -3 }, { 4676, 10, -3 }, { 38291, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 5676, 10, -3 }, { 5676, 10, -3 }, { 71962, 10, -4 }, { 9201, 10, -3 }, { 71962, 10, -4 }, { 9201, 10, -3 } }, y { { -2549, 10, -3 }, { 3549, 10, -3 }, { -549, 10, -3 }, { 951, 10, -3 }, { 2683, 10, -3 }, { -549, 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 }, { 1817, 10, -3 }, { -549, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { 3549, 10, -3 }, { -2049, 10, -3 }, { -1549, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { -2049, 10, -3 }, { -1549, 10, -3 }, { -17443, 10, -4 }, { -3549, 10, -3 }, { -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 }, { 3239, 10, -3 }, { 4086, 10, -3 }, { 3859, 10, -3 }, { -2669, 10, -3 }, { -1859, 10, -3 }, { 23539, 10, -4 }, { 128, 10, -2 }, { -929, 10, -3 }, { -1155, 10, -3 }, { -4169, 10, -3 }, { -39431, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 8, 9, 9, 10, 12, 16, 17, 20, 23, 24, 24, 26, 28 }, aid2 { 12, 21, 24, 27, 28, 23, 27, 13, 16, 17, 20, 21, 25, 25, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 703, 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 '00000371E07BB0000400000000000000000000000001600000002C58 8000000000005801F800001E02100000000C8EC19E243FD0B74C1800A803B57774008280293707 A009D821B866D88868FAC1DFF1D42508688302C8C9A71C89C09E00000000000000000000000000 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-[4-[2-(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)-2-o xo-ethyl]-2-pyridyl]-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-[4-[2-(6-chloro-3-pyrrolo[1,2-c]pyrimidinyl)-2-o xoethyl]-2-pyridinyl]-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-[4-[2-(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)-2-o xoethyl]pyridin-2-yl]-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-[4-[2-(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)-2-o xoethyl]pyridin-2-yl]-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-[4-[2-(6-chloranylpyrrolo[1,2-c]pyrimidin-3-yl) -2-oxidanylidene-ethyl]pyridin-2-yl]-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-[4-[2-(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)-2-k eto-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/C20H19ClN6O2/c1-20(9-18(29)26(2)19(22)25-20)17-6- 12(3-4-23-17)5-16(28)15-8-14-7-13(21)10-27(14)11-24-15/h3-4,6-8,10-11H,5,9H2,1 -2H3,(H2,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGOKVOYEJYYMDJ-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 { 16, 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 "410.1258016" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.9" }, { 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=NC=CC(=C2)CC(=O)C3=CC4=CC(=CN4C=N 3)Cl" }, { 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=NC=CC(=C2)CC(=O)C3=CC4=CC(=CN4C=N 3)Cl" }, { 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 { 106, 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 "410.1258016" } }, 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 } } }