PC-Compounds ::= { { id { id cid 59507660 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, f, f, f, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 32, 32, 33, 34, 34 }, aid2 { 30, 31, 35, 35, 35, 16, 17, 14, 15, 19, 18, 21, 22, 19, 24, 19, 25, 25, 30, 60, 23, 30, 33, 36, 36, 64, 65, 16, 37, 38, 17, 39, 40, 41, 42, 43, 44, 20, 45, 46, 23, 47, 48, 27, 49, 50, 28, 51, 52, 31, 26, 29, 26, 53, 54, 55, 56, 57, 58, 59, 32, 33, 61, 34, 35, 62, 36, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 78376, 10, -4 }, { 4269, 10, -3 }, { 3269, 10, -3 }, { 5269, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 118926, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 86466, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 108981, 10, -4 }, { 77331, 10, -4 }, { 103103, 10, -4 }, { 124804, 10, -4 }, { 122993, 10, -4 }, { 93158, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 134749, 10, -4 }, { 132939, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 88158, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 109417, 10, -4 }, { 105432, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 11069, 10, -3 }, { 103408, 10, -4 }, { 101394, 10, -4 }, { 108675, 10, -4 }, { 126513, 10, -4 }, { 119231, 10, -4 }, { 116977, 10, -4 }, { 123426, 10, -4 }, { 54641, 10, -4 }, { 134101, 10, -4 }, { 140915, 10, -4 }, { 135397, 10, -4 }, { 13229, 10, -3 }, { 139105, 10, -4 }, { 133587, 10, -4 }, { 63301, 10, -4 }, { 90679, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 29318, 10, -4 }, { 9373, 10, -4 }, { -627, 10, -4 }, { -627, 10, -4 }, { -25627, 10, -4 }, { -15627, 10, -4 }, { 28737, 10, -4 }, { -15627, 10, -4 }, { -627, 10, -4 }, { 14373, 10, -4 }, { 15306, 10, -4 }, { -30627, 10, -4 }, { -30627, 10, -4 }, { -10627, 10, -4 }, { -25627, 10, -4 }, { -15627, 10, -4 }, { -30627, 10, -4 }, { 29782, 10, -4 }, { -10627, 10, -4 }, { 21692, 10, -4 }, { 36827, 10, -4 }, { 19601, 10, -4 }, { 22737, 10, -4 }, { -10627, 10, -4 }, { 4373, 10, -4 }, { -627, 10, -4 }, { 35782, 10, -4 }, { 18556, 10, -4 }, { -15627, 10, -4 }, { 19373, 10, -4 }, { 31397, 10, -4 }, { -10627, 10, -4 }, { -25627, 10, -4 }, { -15627, 10, -4 }, { -627, 10, -4 }, { -25627, 10, -4 }, { -5877, 10, -4 }, { -5877, 10, -4 }, { -2455, 10, -3 }, { -31453, 10, -4 }, { -16704, 10, -4 }, { -9801, 10, -4 }, { -35376, 10, -4 }, { -35376, 10, -4 }, { 35742, 10, -4 }, { 325, 10, -2 }, { 15732, 10, -4 }, { 18974, 10, -4 }, { 42787, 10, -4 }, { 39545, 10, -4 }, { 18101, 10, -4 }, { 13416, 10, -4 }, { 2473, 10, -4 }, { 29616, 10, -4 }, { 35134, 10, -4 }, { 41948, 10, -4 }, { 1239, 10, -3 }, { 17908, 10, -4 }, { 24722, 10, -4 }, { 17473, 10, -4 }, { 37061, 10, -4 }, { -28727, 10, -4 }, { -12527, 10, -4 }, { -36827, 10, -4 }, { -27527, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 9, 11, 11, 12, 12, 23, 24, 25, 29, 29, 32, 34 }, aid2 { 30, 31, 19, 24, 19, 25, 23, 30, 33, 36, 31, 26, 26, 32, 33, 34, 36 } } } } } }, 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 { 67, 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 13 }, { 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 9 }, { 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 '00000371E07BE1804000000000000000000000000001600000002C58 B000000000000001F800001F04100000000C08E5DE16BFB197C81408A4033667640082F0A9710A B901D8343864988A28E2E0D9D1872408689002D8C8271080000E80000000000000000000000000 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-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino- pyrimidin-4-yl]-4-[2-(diethylamino)ethyl]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-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(4-morpho linyl)-4-pyrimidinyl]-4-[2-(diethylamino)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 "N-[6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-mo rpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-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-[6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin -4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-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 "N-[6-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-2-morpholi n-4-yl-pyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-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 "2-[2-[[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morphol ino-pyrimidin-4-yl]amino]thiazol-4-yl]ethyl-diethyl-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/C23H29F3N8OS/c1-3-33(4-2)6-5-15-14-36-22(29-15)32 -20-12-18(30-21(31-20)34-7-9-35-10-8-34)16-13-28-19(27)11-17(16)23(24,25)26/h1 1-14H,3-10H2,1-2H3,(H2,27,28)(H,29,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NHIATJMNLHUPCB-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 { 37, 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 "522.21371324" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H29F3N8OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "522.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N) N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N) 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 { 134, 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 "522.21371324" } }, count { heavy-atom 36, 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 } } }