PC-Compounds ::= { { id { id cid 213043 }, 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 { o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 13, 17, 23, 20, 25, 22, 26, 24, 26, 22, 45, 46, 26, 47, 48, 9, 10, 11, 27, 10, 28, 29, 30, 31, 12, 32, 14, 33, 15, 17, 15, 34, 16, 18, 19, 20, 21, 35, 36, 20, 37, 22, 24, 39, 40, 41, 38, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 12, below 32, 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 { { 7761, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 95312, 10, -4 }, { 100278, 10, -4 }, { 105312, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 68671, 10, -4 }, { 7761, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 90911, 10, -4 }, { 95513, 10, -4 }, { 105012, 10, -4 }, { 111129, 10, -4 }, { 106412, 10, -4 }, { 86635, 10, -4 }, { 92028, 10, -4 }, { 77538, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 4825, 10, -3 }, { 45981, 10, -4 }, { 5445, 10, -3 }, { 3713, 10, -3 }, { 2866, 10, -3 }, { 3093, 10, -3 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -20947, 10, -4 }, { -306, 10, -2 }, { -206, 10, -2 }, { 294, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -20842, 10, -4 }, { -29521, 10, -4 }, { -2088, 10, -3 }, { -15808, 10, -4 }, { -5392, 10, -4 }, { -156, 10, -2 }, { -253, 10, -4 }, { -56, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { 244, 10, -2 }, { -25209, 10, -4 }, { -33488, 10, -4 }, { -33524, 10, -4 }, { -23023, 10, -4 }, { -14778, 10, -4 }, { -22008, 10, -4 }, { -2271, 10, -4 }, { 5946, 10, -4 }, { 8323, 10, -4 }, { 15226, 10, -4 }, { -25, 10, -2 }, { 32, 10, -2 }, { -30231, 10, -4 }, { -387, 10, -2 }, { -40969, 10, -4 }, { -10231, 10, -4 }, { -125, 10, -2 }, { -20969, 10, -4 }, { 356, 10, -2 }, { 263, 10, -2 }, { 263, 10, -2 }, { 356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 13, 13, 15, 16, 17, 19, 21, 21 }, aid2 { 22, 26, 24, 26, 8, 15, 17, 16, 19, 20, 20, 22, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 515, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000018000000000000003C40 8000000000000081C000001E00100000000D14E19A063FB696481400A002326764008288293120 A009D8202ECC988D2FA2C4F95A863C2AADC0174AE82790E0FC0EA0000108001840004000021000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyr imidine-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2-cyclopropyl-7,8-dimethoxy-2H-1-benzopyran-5-yl)methy l]pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)met hyl]pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyr imidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyr imidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-amino-5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)m ethyl]pyrimidin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12 )20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20 ,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HWJPWWYTGBZDEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.16919058" } }, count { heavy-atom 26, 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 } } }