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4-chloro-3-isopropyl-1-methyl-1H-pyrazolo[3,4-b]quinoline
4-chloro-3-isopropyl-1-methyl-1H-pyrazolo[3,4-b]quinoline
ID: BP-12006
Supplier:BroadPharm

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SMILES:c12c(n(nc1C(C)C)C)nc1c(c2Cl)cccc1	
FORMULA: C14H14ClN3
MASS: 259.7341
EXACT MASS: 259.0876251
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    0.9684     0.9684     0.0000 
   C   4    0.6008     0.9726     0.6001     0.0000 
   N   5    0.9726     0.6008     0.6001     0.9750     0.0000 
   N   6    1.0399     0.6011     1.5616     1.5409     1.0975     0.0000 
   C   7    0.6011     1.0399     1.5616     1.0975     1.5409     1.2000 
   C   8    1.0417     1.2021     1.9853     1.6234     1.7945     1.0398 
   C   9    1.2021     1.0417     1.9853     1.7945     1.6234     0.6010 
   C  10    1.0665     1.5500     1.0673     0.5956     1.5526     2.0885 
  Cl  11    1.0399     1.5879     1.8758     1.3036     2.0098     1.8000 
   C  12    1.5470     1.0551     1.0844     1.5617     0.5993     1.3304 
   C  13    1.5870     1.7996     2.5508     2.1322     2.3908     1.5863 
   C  14    1.7996     1.5870     2.5508     2.3908     2.1322     1.0375 
   C  15    1.2512     1.8345     1.6035     1.0354     1.9993     2.2750 
   C  16    1.6040     1.9970     1.2520     1.0357     1.8363     2.5757 
   C  17    2.0792     2.1640     3.0150     2.6566     2.7645     1.7995 
   C  18    2.1640     2.0792     3.0150     2.7645     2.6566     1.5869 

              C   7      C   8      C   9      C  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6010     0.0000 
   C   9    1.0398     0.6000     0.0000 
   C  10    1.3535     1.9477     2.2492     0.0000 
  Cl  11    0.6000     1.0398     1.5878     1.2833     0.0000 
   C  12    2.0808     2.2336     1.9259     2.1210     2.5865     0.0000 
   C  13    1.0375     0.5975     1.0378     2.3567     1.1985     2.8269 
   C  14    1.5863     1.0378     0.5975     2.8432     2.0776     2.3306 
   C  15    1.2552     1.8407     2.2778     0.5989     0.9250     2.5933 
   C  16    1.9505     2.5403     2.8050     0.6007     1.8626     2.3289 
   C  17    1.5869     1.0375     1.1985     2.9320     1.7995     3.1195 
   C  18    1.7995     1.1985     1.0375     3.1403     2.1629     2.9071 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2000     0.0000 
   C  15    2.1137     2.8404     0.0000 
   C  16    2.9573     3.4023     1.0383     0.0000 
   C  17    0.6010     1.0398     2.7131     3.5320     0.0000 
   C  18    1.0398     0.6010     3.0267     3.7269     0.6000     0.0000 




ATOMIC CHARGES
   C   1    0.0612878057
   C   2    0.1613198343
   N   3   -0.1722927616
   C   4    0.0819654165
   N   5   -0.2322737381
   N   6   -0.2268014856
   C   7    0.0632104607
   C   8    0.0284138196
   C   9    0.0837514001
   C  10    0.0421479685
  Cl  11   -0.0820544110
   C  12    0.1554107146
   C  13    0.0023413952
   C  14    0.0191801116
   C  15    0.0063614749
   C  16    0.0063614749
   C  17    0.0001245176
   C  18    0.0015460019


BOND ANGLES
   2    1    4  Car  Car  Car    108.185
   2    1    7  Car  Car  Car    119.939
   4    1    7  Car  Car  Car    131.877
   1    2    5  Car  Car  Nar    108.185
   1    2    6  Car  Car  Nar    119.939
   5    2    6  Nar  Car  Nar    131.877
   4    3    5  Car  Nar  Nar    108.647
   1    4    3  Car  Car  Nar    107.492
   3    4   10  Nar  Car   C3    126.400
   1    4   10  Car  Car   C3    126.109
   2    5   12  Car  Nar   C3    123.095
   2    5    3  Car  Nar  Nar    107.492
   3    5   12  Nar  Nar   C3    129.413
   2    6    9  Car  Nar  Car    120.118
   1    7    8  Car  Car  Car    120.118
   1    7   11  Car  Car   Cl    119.939
   8    7   11  Car  Car   Cl    119.944
   7    8    9  Car  Car  Car    119.944
   7    8   13  Car  Car  Car    119.917
   9    8   13  Car  Car  Car    120.140
   8    9   14  Car  Car  Car    120.140
   6    9    8  Nar  Car  Car    119.944
   6    9   14  Nar  Car  Car    119.917
   4   10   15  Car   C3   C3    120.176
   4   10   16  Car   C3   C3    119.935
  15   10   16   C3   C3   C3    119.889
   8   13   17  Car  Car  Car    119.917
   9   14   18  Car  Car  Car    119.917
  13   17   18  Car  Car  Car    119.944
  14   18   17  Car  Car  Car    119.944


TORSION ANGLES
   5    2    1    4      0.026
   5    2    1    7    179.974
   6    2    1    4    179.974
   6    2    1    7      0.026
   5    3    4    1      0.026
   5    3    4   10    179.974
   3    4    1    2      0.026
   3    4    1    7    179.974
  10    4    1    2    179.974
  10    4    1    7      0.026
  12    5    2    1    179.974
  12    5    2    6      0.026
   3    5    2    1      0.026
   3    5    2    6    179.974
   9    6    2    1      0.026
   9    6    2    5    179.974
   8    7    1    2      0.026
   8    7    1    4    179.974
  11    7    1    2    179.974
  11    7    1    4      0.026
   9    8    7    1      0.026
   9    8    7   11    179.974
  13    8    7    1    179.974
  13    8    7   11      0.026
  14    9    8    7    179.974
  14    9    8   13      0.026
   6    9    8    7      0.026
   6    9    8   13    179.974
  15   10    4    3    179.974
  15   10    4    1      0.026
  16   10    4    3      0.026
  16   10    4    1    179.974
  17   13    8    7    179.974
  17   13    8    9      0.026
  18   14    9    8      0.026
  18   14    9    6    179.974
  18   17   13    8      0.026
  14   18   17   13      0.026
   4    3    5    2      0.026
   4    3    5   12    179.974
   2    6    9    8      0.026
   2    6    9   14    179.974
   9   14   18   17      0.026