PC-Compounds ::= { { id { id cid 58242810 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 17, 18, 9, 10, 7, 8, 11, 11, 16, 14, 18, 18, 19, 38, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 13, 34, 14, 15, 17, 16, 35, 36, 37, 20, 22, 21, 39, 23, 25, 24, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, 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, 45 }, conformers { { x { { 59641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 43763, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 62731, 10, -4 }, { 49641, 10, -4 }, { 4783, 10, -3 }, { 57776, 10, -4 }, { 61843, 10, -4 }, { 41953, 10, -4 }, { 55965, 10, -4 }, { 4602, 10, -3 }, { 71788, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68628, 10, -4 }, { 37597, 10, -4 }, { 6142, 10, -3 }, { 35787, 10, -4 }, { 58487, 10, -4 }, { 42376, 10, -4 }, { 72436, 10, -4 }, { 77954, 10, -4 }, { 7114, 10, -3 } }, y { { 12446, 10, -4 }, { -42942, 10, -4 }, { -32942, 10, -4 }, { -32942, 10, -4 }, { 2935, 10, -4 }, { 20536, 10, -4 }, { -42942, 10, -4 }, { -27942, 10, -4 }, { -47942, 10, -4 }, { -32942, 10, -4 }, { -27942, 10, -4 }, { -17942, 10, -4 }, { -12942, 10, -4 }, { -2942, 10, -4 }, { -17942, 10, -4 }, { -27942, 10, -4 }, { 2935, 10, -4 }, { 12446, 10, -4 }, { 29672, 10, -4 }, { 30717, 10, -4 }, { 39852, 10, -4 }, { 37762, 10, -4 }, { 47942, 10, -4 }, { 46897, 10, -4 }, { 40898, 10, -4 }, { -48769, 10, -4 }, { -41866, 10, -4 }, { -23193, 10, -4 }, { -23193, 10, -4 }, { -52692, 10, -4 }, { -52692, 10, -4 }, { -27116, 10, -4 }, { -34019, 10, -4 }, { -14842, 10, -4 }, { -14842, 10, -4 }, { -31042, 10, -4 }, { 1019, 10, -4 }, { 19888, 10, -4 }, { 25701, 10, -4 }, { 37114, 10, -4 }, { 53606, 10, -4 }, { 51913, 10, -4 }, { 34732, 10, -4 }, { 41546, 10, -4 }, { 47064, 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, 11, 12, 13, 14, 15, 19, 19, 20, 21, 22, 23 }, aid2 { 17, 18, 11, 16, 14, 18, 12, 13, 15, 17, 16, 20, 22, 21, 23, 24, 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 { 42, 10, 1 } }, { 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 6 }, { 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 '00000371E07BA0004000000000000000000000000001600000003C58 8000000000000001F000001E04100000000C08E5DE06BFF193C81408A4033667640082F0A9710A 3909D8343864988A20E2E09991872008689002D8C8271080000E00000040000000000000008000 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 "4-(2-morpholino-4-pyridyl)-N-(m-tolyl)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 "N-(3-methylphenyl)-4-[2-(4-morpholinyl)-4-pyridinyl]-2-thi azolamine" }, { 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-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-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 "N-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-yl)-1,3-th iazol-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-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-yl)-1,3-th iazol-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-(2-morpholino-4-pyridyl)thiazol-2-yl]-(m-tolyl)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/C19H20N4OS/c1-14-3-2-4-16(11-14)21-19-22-17(13-25 -19)15-5-6-20-18(12-15)23-7-9-24-10-8-23/h2-6,11-13H,7-10H2,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OAJWIUGSIZQFQH-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 { 39, 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 "352.13578245" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H20N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "352.5" }, { 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(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=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 "CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=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 { 785, 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 "352.13578245" } }, 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 } } }