PC-Compounds ::= { { id { id cid 58706894 }, 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 }, element { s, o, n, n, n, n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 12, 13, 10, 11, 8, 9, 12, 12, 14, 15, 17, 17, 20, 38, 20, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 15, 34, 16, 18, 35, 19, 19, 36, 37, 21, 22, 39, 23, 24, 25, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 56527, 10, -4 }, { 2, 10, 0 }, { 3989, 10, -3 }, { 54836, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 108964, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 49836, 10, -4 }, { 65662, 10, -4 }, { 64617, 10, -4 }, { 74323, 10, -4 }, { 74323, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 108964, 10, -4 }, { 117624, 10, -4 }, { 126284, 10, -4 }, { 126284, 10, -4 }, { 134944, 10, -4 }, { 117624, 10, -4 }, { 41839, 10, -4 }, { 35391, 10, -4 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 69225, 10, -4 }, { 68953, 10, -4 }, { 82983, 10, -4 }, { 97012, 10, -4 }, { 100303, 10, -4 }, { 117624, 10, -4 }, { 131654, 10, -4 }, { 131844, 10, -4 }, { 140314, 10, -4 }, { 138044, 10, -4 }, { 117624, 10, -4 } }, y { { 8, 10, -3 }, { -4216, 10, -4 }, { -6307, 10, -4 }, { -16012, 10, -4 }, { -3988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 2829, 10, -4 }, { -14397, 10, -4 }, { 3874, 10, -4 }, { -13352, 10, -4 }, { -7352, 10, -4 }, { -3988, 10, -4 }, { -13933, 10, -4 }, { 1012, 10, -4 }, { 11012, 10, -4 }, { 1012, 10, -4 }, { 16012, 10, -4 }, { 11012, 10, -4 }, { 1012, 10, -4 }, { -3988, 10, -4 }, { 1012, 10, -4 }, { 11012, 10, -4 }, { -3988, 10, -4 }, { 16012, 10, -4 }, { 4329, 10, -4 }, { 9014, 10, -4 }, { -20357, 10, -4 }, { -17115, 10, -4 }, { 9834, 10, -4 }, { 6592, 10, -4 }, { -14851, 10, -4 }, { -19536, 10, -4 }, { -18082, 10, -4 }, { 14112, 10, -4 }, { 22212, 10, -4 }, { 14112, 10, -4 }, { -10188, 10, -4 }, { -10188, 10, -4 }, { 14112, 10, -4 }, { -9357, 10, -4 }, { -7088, 10, -4 }, { 1382, 10, -4 }, { 22212, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 13, 15, 16, 17, 18, 20, 21, 22, 23 }, aid2 { 12, 13, 12, 14, 15, 17, 20, 25, 14, 16, 18, 19, 19, 21, 22, 23, 25 } } } } } }, 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 { 422, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0004000000000000000000000000001600000002C58 B000000000000001F800001E04100000000C08E1DE063FB193C81408A4033667640082F0A9710A 3849D82C3864988A20E2E0D991872008689002D8C8271080000A00000000000000000000000000 000000000000000000'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 "N-(4-methyl-2-pyridyl)-6-(2-morpholinothiazol-5-yl)pyridin -2-amine" }, { 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 "N-(4-methyl-2-pyridinyl)-6-[2-(4-morpholinyl)-5-thiazolyl] -2-pyridinamine" }, { 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 "N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-th iazol-5-yl)pyridin-2-amine" }, { 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 "N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-thiazol-5 -yl)pyridin-2-amine" }, { 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 "N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-thiazol-5 -yl)pyridin-2-amine" }, { 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 "(4-methyl-2-pyridyl)-[6-(2-morpholinothiazol-5-yl)-2-pyrid 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/C18H19N5OS/c1-13-5-6-19-17(11-13)22-16-4-2-3-14(2 1-16)15-12-20-18(25-15)23-7-9-24-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,19,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WGAPBAZGNVECOZ-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 { 32, 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 "353.13103142" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H19N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "353.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)N4CCOCC4" }, { 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 { 914, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "353.13103142" } }, count { heavy-atom 25, 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 } } }