PC-Compound ::= { id { id cid 1013051 }, 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 }, element { br, f, f, f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 26, 26, 26, 17, 12, 17, 23, 9, 15, 18, 11, 14, 27, 16, 15, 20, 21, 13, 33, 34, 14, 21, 24, 19, 17, 19, 22, 26, 35, 22, 25, 36, 37, 38, 39, 40, 41, 42, 43, 28, 29, 44, 45, 46, 30, 47, 31, 48, 32, 49, 32, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 10226, 10, -3 }, { 10226, 10, -3 }, { 71962, 10, -4 }, { 129284, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 120624, 10, -4 }, { 11226, 10, -3 }, { 11726, 10, -3 }, { 127205, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 9726, 10, -3 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 54641, 10, -4 }, { 113192, 10, -4 }, { 54641, 10, -4 }, { 9726, 10, -3 }, { 133896, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 13842, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 118086, 10, -4 }, { 111183, 10, -4 }, { 8335, 10, -3 }, { 107128, 10, -4 }, { 49272, 10, -4 }, { 9189, 10, -3 }, { 9416, 10, -3 }, { 102629, 10, -4 }, { 138504, 10, -4 }, { 138045, 10, -4 }, { 129289, 10, -4 }, { 135898, 10, -4 }, { 144084, 10, -4 }, { 140941, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -23426, 10, -4 }, { 31574, 10, -4 }, { 21574, 10, -4 }, { 21574, 10, -4 }, { 10234, 10, -4 }, { -7087, 10, -4 }, { 6574, 10, -4 }, { -26574, 10, -4 }, { 9621, 10, -4 }, { -8426, 10, -4 }, { -31574, 10, -4 }, { -7087, 10, -4 }, { -15747, 10, -4 }, { -16792, 10, -4 }, { -3426, 10, -4 }, { 1574, 10, -4 }, { 1574, 10, -4 }, { 11574, 10, -4 }, { -6474, 10, -4 }, { -3426, 10, -4 }, { -24882, 10, -4 }, { 6574, 10, -4 }, { -15747, 10, -4 }, { -9361, 10, -4 }, { -8426, 10, -4 }, { 21574, 10, -4 }, { -30641, 10, -4 }, { -3426, 10, -4 }, { -18426, 10, -4 }, { -8426, 10, -4 }, { -23426, 10, -4 }, { -18426, 10, -4 }, { -4966, 10, -4 }, { -981, 10, -4 }, { -12367, 10, -4 }, { -26171, 10, -4 }, { 9674, 10, -4 }, { -12647, 10, -4 }, { -21116, 10, -4 }, { -18847, 10, -4 }, { -13509, 10, -4 }, { -4753, 10, -4 }, { -5212, 10, -4 }, { -36305, 10, -4 }, { -33163, 10, -4 }, { -24977, 10, -4 }, { 2774, 10, -4 }, { -21526, 10, -4 }, { -5326, 10, -4 }, { -29626, 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 }, aid1 { 7, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 15, 16, 18, 20, 25, 25, 28, 29, 30, 31 }, aid2 { 9, 15, 18, 11, 14, 16, 15, 20, 21, 14, 21, 19, 19, 22, 22, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 676, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BA180001000000000000000000000000162C000003C4000 00000000005801FC00001F0048000001AC08C19F143FB09F081000AA033777740092842B2782A4 1DD821B864F88868F2C0DDD194A508688E02C8CBB71480800E0200000000000000040000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-met hyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-bromophenyl)-N-[(1,5-dimethyl-4-pyrazolyl)methyl]-N-met hyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-met hyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-met hyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-met hyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H18BrF3N6O/c1-12-14(10-26-30(12)3)11-29(2)20(32) 17-9-19-27-16(13-4-6-15(22)7-5-13)8-18(21(23,24)25)31(19)28-17/h4-10H,11H2,1-3 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HGYOBYLPSCAROW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 506067756, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H18BrF3N6O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50730643, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Br)C (F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Br)C (F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 683, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 506067756, 10, -6 } } }, count { heavy-atom 32, 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 } }