PC-Compounds ::= { { id { id cid 10173796 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 23, 23, 23, 12, 13, 16, 14, 15, 17, 21, 24, 48, 24, 26, 10, 11, 27, 24, 31, 29, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 19, 42, 43, 44, 20, 23, 22, 45, 21, 46, 22, 47, 26, 27, 29, 28, 30, 31, 49, 50, 32, 51, 52, 33, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 53, 54 }, conformers { { x { { 39938, 10, -4 }, { 25817, 10, -4 }, { 25052, 10, -4 }, { 52066, 10, -4 }, { 58279, 10, -4 }, { 39639, 10, -4 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 45387, 10, -4 }, { 61851, 10, -4 }, { 48494, 10, -4 }, { 64957, 10, -4 }, { 48959, 10, -4 }, { 61385, 10, -4 }, { 39174, 10, -4 }, { 55637, 10, -4 }, { 36067, 10, -4 }, { 42746, 10, -4 }, { 52531, 10, -4 }, { 32496, 10, -4 }, { 46318, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 39918, 10, -4 }, { 41562, 10, -4 }, { 62056, 10, -4 }, { 67989, 10, -4 }, { 48288, 10, -4 }, { 42356, 10, -4 }, { 70426, 10, -4 }, { 68783, 10, -4 }, { 67279, 10, -4 }, { 63312, 10, -4 }, { 55492, 10, -4 }, { 61704, 10, -4 }, { 3, 10, 0 }, { 56671, 10, -4 }, { 33572, 10, -4 }, { 63815, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 68848, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 33278, 10, -4 }, { 34043, 10, -4 }, { 19922, 10, -4 }, { 30724, 10, -4 }, { 49735, 10, -4 }, { -7296, 10, -4 }, { -24245, 10, -4 }, { -5424, 10, -3 }, { -12677, 10, -4 }, { -57287, 10, -4 }, { -5924, 10, -3 }, { 38168, 10, -4 }, { 32787, 10, -4 }, { 47673, 10, -4 }, { 42292, 10, -4 }, { 21219, 10, -4 }, { 5924, 10, -3 }, { 19157, 10, -4 }, { 13776, 10, -4 }, { 9652, 10, -4 }, { 2209, 10, -4 }, { 4271, 10, -4 }, { 266, 10, -2 }, { -14739, 10, -4 }, { -41193, 10, -4 }, { -31688, 10, -4 }, { -4424, 10, -3 }, { -29625, 10, -4 }, { -4924, 10, -3 }, { -3924, 10, -3 }, { -2012, 10, -3 }, { -4424, 10, -3 }, { -5424, 10, -3 }, { 41088, 10, -4 }, { 33288, 10, -4 }, { 2659, 10, -3 }, { 31913, 10, -4 }, { 53869, 10, -4 }, { 48546, 10, -4 }, { 39372, 10, -4 }, { 47171, 10, -4 }, { 57314, 10, -4 }, { 65133, 10, -4 }, { 61166, 10, -4 }, { 15055, 10, -4 }, { 8373, 10, -4 }, { -344, 10, -4 }, { -8575, 10, -4 }, { -3424, 10, -3 }, { -4924, 10, -3 }, { -3304, 10, -3 }, { -18842, 10, -4 }, { -4114, 10, -3 }, { -5734, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 8, 9, 9, 10, 11, 16, 16, 18, 19, 20, 21, 25, 25, 26, 27, 28, 30, 32 }, aid2 { 24, 26, 10, 11, 27, 24, 31, 29, 33, 18, 19, 20, 22, 21, 22, 27, 29, 28, 30, 31, 32, 33 } } } } } }, 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 { 644, 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 10 }, { 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 '00000371E07BC1800000000000000000000000000001600000003C58 B100000000005801FC00001D00180000000C08C11E143FD0B7C81000A203346764009284293182 A019D8203864988868A2C0D9D194A408689802C8C8271080800E00008040000200000001008000 040000000000000000'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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4 -pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-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-[4-(4-methyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-4 -(3-pyrazolo[1,5-b]pyridazinyl)-2-pyrimidinamine" }, { 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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)ph enyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4 -pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4 -pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-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-(4-methylpiperazino)-3-(trifluoromethyl)phenyl]-(4-pyra zolo[1,5-b]pyridazin-3-ylpyrimidin-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/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17 (20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14 H,9-12H2,1H3,(H,26,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZOTNSCLLJKXGSD-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 { 33, 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 "454.18412719" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21F3N8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C (F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C (F)(F)F" }, { 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 { 745, 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 "454.18412719" } }, count { heavy-atom 33, 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 3 } } }