PC-Compounds ::= { { id { id cid 59507631 }, 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 }, element { s, f, f, f, o, 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, c, 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, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 27, 30, 26, 26, 26, 15, 16, 13, 14, 17, 17, 18, 17, 20, 20, 27, 48, 24, 28, 27, 29, 28, 52, 53, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 19, 21, 20, 23, 22, 24, 25, 26, 45, 46, 47, 49, 28, 50, 30, 31, 51, 32, 33, 34, 54, 35, 55, 36, 56, 36, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 67731, 10, -4 }, { 71391, 10, -4 }, { 57731, 10, -4 }, { 80052, 10, -4 }, { 62731, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 3618, 10, -3 }, { 45411, 10, -4 }, { 71391, 10, -4 }, { 62731, 10, -4 }, { 80052, 10, -4 }, { 71391, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 38968, 10, -4 }, { 48913, 10, -4 }, { 34901, 10, -4 }, { 54791, 10, -4 }, { 40778, 10, -4 }, { 50724, 10, -4 }, { 75377, 10, -4 }, { 67406, 10, -4 }, { 56625, 10, -4 }, { 60611, 10, -4 }, { 86158, 10, -4 }, { 82172, 10, -4 }, { 67406, 10, -4 }, { 75377, 10, -4 }, { 3119, 10, -3 }, { 22721, 10, -4 }, { 2499, 10, -3 }, { 22721, 10, -4 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 19446, 10, -4 }, { 40041, 10, -4 }, { 5078, 10, -3 }, { 51435, 10, -4 }, { 28735, 10, -4 }, { 60957, 10, -4 }, { 38257, 10, -4 }, { 54368, 10, -4 } }, y { { -22076, 10, -4 }, { 32462, 10, -4 }, { 18802, 10, -4 }, { 15142, 10, -4 }, { -16198, 10, -4 }, { -6198, 10, -4 }, { 8802, 10, -4 }, { -6198, 10, -4 }, { -6198, 10, -4 }, { 38802, 10, -4 }, { -22076, 10, -4 }, { 53802, 10, -4 }, { -1198, 10, -4 }, { -16198, 10, -4 }, { -6198, 10, -4 }, { -21198, 10, -4 }, { -1198, 10, -4 }, { 13802, 10, -4 }, { 8802, 10, -4 }, { -1198, 10, -4 }, { 23802, 10, -4 }, { 28802, 10, -4 }, { 13802, 10, -4 }, { 28802, 10, -4 }, { 38802, 10, -4 }, { 23802, 10, -4 }, { -16198, 10, -4 }, { 43802, 10, -4 }, { -31586, 10, -4 }, { -31586, 10, -4 }, { -39676, 10, -4 }, { -38631, 10, -4 }, { -48812, 10, -4 }, { -46721, 10, -4 }, { -56902, 10, -4 }, { -55857, 10, -4 }, { 3552, 10, -4 }, { 3552, 10, -4 }, { -15121, 10, -4 }, { -22024, 10, -4 }, { -7275, 10, -4 }, { -372, 10, -4 }, { -25947, 10, -4 }, { -25947, 10, -4 }, { 19172, 10, -4 }, { 16902, 10, -4 }, { 8433, 10, -4 }, { -3098, 10, -4 }, { 25702, 10, -4 }, { 41902, 10, -4 }, { -36602, 10, -4 }, { 56902, 10, -4 }, { 56902, 10, -4 }, { -32967, 10, -4 }, { -4946, 10, -3 }, { -46073, 10, -4 }, { -62566, 10, -4 }, { -60873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 10, 10, 11, 11, 18, 19, 21, 21, 22, 25, 29, 31, 31, 32, 33, 34, 35 }, aid2 { 27, 30, 17, 18, 17, 20, 24, 28, 27, 29, 19, 20, 22, 24, 25, 28, 30, 32, 33, 34, 35, 36, 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 { 71, 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 12 }, { 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 5 }, { 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 '00000371E07BA1804000000000000000000000000001600000003C58 B100000000000001FC00001F04100000000C08E5DE16BFB197C81408A4033667640082F0A9710A B909D8343864988A28E2E0D9D1872408689002D8C8271080C00E80000000000000000000000000 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]-5-methyl-2-mo rpholino-pyrimidin-4-yl]-4-phenyl-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]-5-methyl-2- (4-morpholinyl)-4-pyrimidinyl]-4-phenyl-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]-5-me thyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-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]-5-methyl-2- morpholin-4-ylpyrimidin-4-yl]-4-phenyl-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]-5-methyl-2 -morpholin-4-yl-pyrimidin-4-yl]-4-phenyl-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 "[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-5-methyl-2-morp holino-pyrimidin-4-yl]-(4-phenylthiazol-2-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/C24H22F3N7OS/c1-14-20(16-12-29-19(28)11-17(16)24( 25,26)27)31-22(34-7-9-35-10-8-34)32-21(14)33-23-30-18(13-36-23)15-5-3-2-4-6-15 /h2-6,11-13H,7-10H2,1H3,(H2,28,29)(H,30,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MFWHRPHYUREIFE-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 { 47, 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 "513.15586401" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H22F3N7OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "513.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1NC2=NC(=CS2)C3=CC=CC=C3)N4CCOCC4)C5=CN=C(C=C 5C(F)(F)F)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1NC2=NC(=CS2)C3=CC=CC=C3)N4CCOCC4)C5=CN=C(C=C 5C(F)(F)F)N" }, { 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 { 13, 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 "513.15586401" } }, 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 } } }