PC-Compounds ::= { { id { id cid 58706448 }, 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 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 15, 16, 12, 13, 9, 10, 11, 14, 15, 41, 15, 17, 18, 20, 20, 23, 46, 23, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 17, 18, 42, 19, 22, 43, 21, 22, 44, 45, 24, 25, 47, 26, 27, 28, 48, 49, 50, 51, 52 }, order { single, single, single, 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, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 7416, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 57524, 10, -4 }, { 72469, 10, -4 }, { 100616, 10, -4 }, { 117937, 10, -4 }, { 126597, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 41701, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 51646, 10, -4 }, { 67469, 10, -4 }, { 83296, 10, -4 }, { 82251, 10, -4 }, { 91956, 10, -4 }, { 91956, 10, -4 }, { 109277, 10, -4 }, { 109277, 10, -4 }, { 100616, 10, -4 }, { 126597, 10, -4 }, { 135258, 10, -4 }, { 143918, 10, -4 }, { 143918, 10, -4 }, { 152578, 10, -4 }, { 135258, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 44197, 10, -4 }, { 4503, 10, -3 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 49937, 10, -4 }, { 57219, 10, -4 }, { 55002, 10, -4 }, { 86858, 10, -4 }, { 86587, 10, -4 }, { 114646, 10, -4 }, { 100616, 10, -4 }, { 117937, 10, -4 }, { 135258, 10, -4 }, { 149287, 10, -4 }, { 149478, 10, -4 }, { 157947, 10, -4 }, { 155678, 10, -4 }, { 135258, 10, -4 } }, y { { 11407, 10, -4 }, { -26294, 10, -4 }, { -10114, 10, -4 }, { 5021, 10, -4 }, { -4685, 10, -4 }, { 734, 10, -3 }, { 734, 10, -3 }, { 2234, 10, -3 }, { -9069, 10, -4 }, { -1925, 10, -3 }, { -2024, 10, -4 }, { -17159, 10, -4 }, { -2734, 10, -3 }, { -3069, 10, -4 }, { 3976, 10, -4 }, { 734, 10, -3 }, { -2605, 10, -4 }, { 1234, 10, -3 }, { 2234, 10, -3 }, { 1234, 10, -3 }, { 2234, 10, -3 }, { 2734, 10, -3 }, { 1234, 10, -3 }, { 734, 10, -3 }, { 1234, 10, -3 }, { 2234, 10, -3 }, { 734, 10, -3 }, { 2734, 10, -3 }, { -3109, 10, -4 }, { -6351, 10, -4 }, { -2371, 10, -3 }, { -15783, 10, -4 }, { 3936, 10, -4 }, { 694, 10, -4 }, { -12699, 10, -4 }, { -20626, 10, -4 }, { -333, 10, -2 }, { -30058, 10, -4 }, { -9029, 10, -4 }, { -5787, 10, -4 }, { 10685, 10, -4 }, { -6754, 10, -4 }, { 2544, 10, -3 }, { 2544, 10, -3 }, { 3354, 10, -3 }, { 114, 10, -3 }, { 114, 10, -3 }, { 2544, 10, -3 }, { 197, 10, -3 }, { 424, 10, -3 }, { 12709, 10, -4 }, { 3354, 10, -3 } }, 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, 8, 8, 16, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 15, 16, 15, 17, 18, 20, 23, 28, 17, 19, 22, 21, 22, 24, 25, 26, 28 } } } } } }, 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 { 466, 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 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 7 }, { 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 3949D8AC3864988A60E2E0D991972008689002D8C8271080000A00000000000000000000000000 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-[6-[(4-methyl-2-pyridyl)amino]-2-pyridyl]-N-(2-morpholin oethyl)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-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-N-[2-(4-mo rpholinyl)ethyl]-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-[6-[(4-methylpyridin-2-yl)amino]pyridin-2-yl]-N-( 2-morpholin-4-ylethyl)-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-[6-[(4-methylpyridin-2-yl)amino]pyridin-2-yl]-N-(2-morph olin-4-ylethyl)-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-[6-[(4-methylpyridin-2-yl)amino]pyridin-2-yl]-N-(2-morph olin-4-ylethyl)-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 "(4-methyl-2-pyridyl)-[6-[2-(2-morpholinoethylamino)thiazol -5-yl]-2-pyridyl]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/C20H24N6OS/c1-15-5-6-21-19(13-15)25-18-4-2-3-16(2 4-18)17-14-23-20(28-17)22-7-8-26-9-11-27-12-10-26/h2-6,13-14H,7-12H2,1H3,(H,22 ,23)(H,21,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PGIOJDATEVMCCV-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 { 31, 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 "396.17323058" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24N6OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.5" }, { 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(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)NCCN4CCOCC4" }, { 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)NCCN4CCOCC4" }, { 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 { 103, 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 "396.17323058" } }, count { heavy-atom 28, 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 } } }