PC-Compounds ::= { { id { id cid 57867442 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value 1 }, { aid 26, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25 }, aid2 { 18, 19, 11, 12, 9, 10, 13, 16, 18, 38, 16, 17, 18, 21, 23, 25, 24, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 14, 15, 16, 35, 17, 36, 37, 20, 21, 22, 23, 39, 24, 40, 41, 25, 42 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 64347, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 92208, 10, -4 }, { 70507, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 74128, 10, -4 }, { 78195, 10, -4 }, { 79128, 10, -4 }, { 72318, 10, -4 }, { 88141, 10, -4 }, { 76385, 10, -4 }, { 8633, 10, -3 }, { 64629, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 85294, 10, -4 }, { 66152, 10, -4 }, { 91785, 10, -4 }, { 88852, 10, -4 } }, y { { -7662, 10, -4 }, { 47283, 10, -4 }, { 37283, 10, -4 }, { 7283, 10, -4 }, { 22283, 10, -4 }, { 635, 10, -3 }, { -29058, 10, -4 }, { -44193, 10, -4 }, { 32283, 10, -4 }, { 47283, 10, -4 }, { 37283, 10, -4 }, { 52283, 10, -4 }, { 32283, 10, -4 }, { 22283, 10, -4 }, { 37283, 10, -4 }, { 17283, 10, -4 }, { 32283, 10, -4 }, { 2283, 10, -4 }, { -9741, 10, -4 }, { -18877, 10, -4 }, { -1081, 10, -4 }, { -26967, 10, -4 }, { -19922, 10, -4 }, { -36102, 10, -4 }, { -37148, 10, -4 }, { -52283, 10, -4 }, { 27533, 10, -4 }, { 27533, 10, -4 }, { 46206, 10, -4 }, { 53109, 10, -4 }, { 3836, 10, -3 }, { 31457, 10, -4 }, { 57032, 10, -4 }, { 57032, 10, -4 }, { 19183, 10, -4 }, { 43483, 10, -4 }, { 35383, 10, -4 }, { 4183, 10, -4 }, { -433, 10, -4 }, { -26319, 10, -4 }, { -14906, 10, -4 }, { -42812, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 13, 13, 14, 15, 19, 20, 20, 22, 24 }, aid2 { 18, 19, 16, 17, 18, 21, 23, 25, 14, 15, 16, 17, 21, 22, 23, 24, 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 { 507, 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 8 }, { 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 B000000000000001F800001E04100000000C08E1DA063DF193C81408B4023667640082F0A9711A 3949D82C3874988A60E2E0D9D1972408689002D8C8271000000E00000000000000000000000000 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 "5-(5-isocyano-3-pyridyl)-N-(4-morpholino-2-pyridyl)thiazol -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 "5-(5-isocyano-3-pyridinyl)-N-[4-(4-morpholinyl)-2-pyridiny l]-2-thiazolamine" }, { 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-(5-isocyanopyridin-3-yl)-N-(4-morpholin-4-ylpyrid in-2-yl)-1,3-thiazol-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 "5-(5-isocyanopyridin-3-yl)-N-(4-morpholin-4-ylpyridin-2-yl )-1,3-thiazol-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 "5-(5-isocyanopyridin-3-yl)-N-(4-morpholin-4-ylpyridin-2-yl )-1,3-thiazol-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 "[5-(5-isocyano-3-pyridyl)thiazol-2-yl]-(4-morpholino-2-pyr idyl)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/C18H16N6OS/c1-19-14-8-13(10-20-11-14)16-12-22-18( 26-16)23-17-9-15(2-3-21-17)24-4-6-25-7-5-24/h2-3,8-12H,4-7H2,(H,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 "OOQIZEPTRBBFKR-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 { 22, 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 "364.11063033" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16N6OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[C-]#[N+]C1=CN=CC(=C1)C2=CN=C(S2)NC3=NC=CC(=C3)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[C-]#[N+]C1=CN=CC(=C1)C2=CN=C(S2)NC3=NC=CC(=C3)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 { 958, 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 "364.11063033" } }, count { heavy-atom 26, 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 } } }