PC-Compounds ::= { { id { id cid 69738383 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 29, 19, 30, 27, 31, 10, 21, 34, 15, 23, 20, 21, 21, 24, 20, 44, 45, 13, 14, 23, 12, 16, 14, 15, 22, 17, 26, 20, 24, 32, 25, 18, 33, 19, 35, 19, 27, 36, 37, 38, 28, 39, 40, 41, 42, 28, 43, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 141923, 10, -4 }, { 141923, 10, -4 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 115942, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 124602, 10, -4 }, { 124602, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 46381, 10, -4 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 124602, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 89962, 10, -4 }, { 46453, 10, -4 }, { 104182, 10, -4 }, { 101913, 10, -4 }, { 110382, 10, -4 }, { 31963, 10, -4 }, { 72641, 10, -4 }, { 67272, 10, -4 }, { 148123, 10, -4 }, { 141923, 10, -4 }, { 135723, 10, -4 }, { 135723, 10, -4 }, { 141923, 10, -4 }, { 148123, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 } }, y { { 12673, 10, -4 }, { -7327, 10, -4 }, { -2085, 10, -4 }, { 12673, 10, -4 }, { -22327, 10, -4 }, { 12673, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { -7327, 10, -4 }, { 7673, 10, -4 }, { -7327, 10, -4 }, { -2327, 10, -4 }, { -2327, 10, -4 }, { -2327, 10, -4 }, { -17327, 10, -4 }, { 12673, 10, -4 }, { -7327, 10, -4 }, { 7673, 10, -4 }, { -2327, 10, -4 }, { 7673, 10, -4 }, { 7673, 10, -4 }, { -198, 10, -3 }, { -17327, 10, -4 }, { -7327, 10, -4 }, { -22673, 10, -4 }, { -7327, 10, -4 }, { -7119, 10, -4 }, { -17535, 10, -4 }, { 22673, 10, -4 }, { -17327, 10, -4 }, { -7052, 10, -4 }, { 3873, 10, -4 }, { 18873, 10, -4 }, { 18873, 10, -4 }, { -13527, 10, -4 }, { 422, 10, -3 }, { -20427, 10, -4 }, { -13527, 10, -4 }, { -28873, 10, -4 }, { -1957, 10, -4 }, { -10427, 10, -4 }, { -12696, 10, -4 }, { -20656, 10, -4 }, { 18873, 10, -4 }, { 9573, 10, -4 }, { 22673, 10, -4 }, { 28873, 10, -4 }, { 22673, 10, -4 }, { -17327, 10, -4 }, { -23527, 10, -4 }, { -17327, 10, -4 }, { -1671, 10, -4 }, { -10131, 10, -4 }, { -12433, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 15, 16, 17, 18, 22, 25, 27 }, aid2 { 15, 23, 20, 21, 21, 24, 14, 23, 12, 16, 14, 15, 22, 17, 20, 24, 25, 18, 19, 19, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 569, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1FC00001E00100000000C0CC19E063FF6F6C81400A003366764008288293122 A009D8203EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0F30EA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxy-3-quinolyl )pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxy-3-quinoliny l)pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquin olin-3-yl)pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquinolin-3- yl)pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxyquinolin-3- yl)pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-amino-5-(6-methoxy-3-quinolyl)pyrimidin-2-yl]-(4,5-dime thoxy-2-methyl-phenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H23N5O3/c1-13-7-20(30-3)21(31-4)10-19(13)27-23 -26-12-17(22(24)28-23)15-8-14-9-16(29-2)5-6-18(14)25-11-15/h5-12H,1-4H3,(H3,24 ,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZEPRFJMWDOEZKO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "417.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 104, 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 "417.18008961" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }