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2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-2-phenylacetic acid
2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-2-phenylacetic acid
ID: BP-11577
Supplier:BroadPharm

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SMILES:c1ccc2c(n1)C(=O)N(C2)C(c1ccccc1)C(=O)O	
FORMULA: C15H12N2O3
MASS: 268.2674
EXACT MASS: 268.0847923
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   N   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.7913     1.6206     1.0962     0.6000     0.9709     1.5385 
   N   8    1.9854     1.9854     1.5627     0.9708     0.9708     1.5627 
   C   9    1.6205     1.7913     1.5384     0.9708     0.6000     1.0962 
   C  10    2.5780     2.5780     2.1272     1.5505     1.5505     2.1272 
   C  11    2.9742     2.8678     2.3412     1.8332     1.9955     2.5931 
   O  12    1.9467     2.2482     2.0884     1.5505     1.0673     1.3534 
   C  13    2.8879     2.6636     2.0862     1.6896     2.0248     2.6158 
   C  14    3.4096     3.1236     2.5280     2.2121     2.6004     3.1824 
   C  15    3.9264     3.6808     3.0917     2.7272     3.0506     3.6463 
   C  16    3.9903     3.8312     3.2692     2.8184     3.0312     3.6301 
   C  17    3.5549     3.4664     2.9409     2.4300     2.5547     3.1452 
   C  18    2.8709     2.9771     2.5959     1.9983     1.8363     2.3443 
   O  19    3.1757     3.1757     2.7091     2.1433     2.1433     2.7091 
   O  20    2.2751     2.4078     2.0723     1.4732     1.2446     1.7469 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6001     0.0000 
   C   9    0.9709     0.6000     0.0000 
   C  10    1.0674     0.5979     1.0674     0.0000 
   C  11    1.2500     1.0357     1.6025     0.5980     0.0000 
   O  12    1.5506     1.0673     0.5979     1.3028     1.8986     0.0000 
   C  13    1.0984     1.1970     1.7947     1.0375     0.6000     2.2269 
   C  14    1.6462     1.7969     2.3944     1.5855     1.0392     2.8199 
   C  15    2.1376     2.1599     2.7555     1.7980     1.2000     3.0967 
   C  16    2.2193     2.0749     2.6344     1.5856     1.0392     2.8696 
   C  17    1.8499     1.5840     2.1042     1.0375     0.6000     2.2896 
   C  18    1.6050     1.0383     1.2531     0.5995     1.0357     1.1950 
   O  19    1.6258     1.1989     1.6258     0.6010     0.5995     1.7260 
   O  20    1.1981     0.5995     0.6556     0.5963     1.1943     0.7130 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   C  16    1.2000     1.0392     0.6000     0.0000 
   C  17    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  18    1.5846     2.0749     2.1591     1.7954     1.1954     0.0000 
   O  19    1.1995     1.5861     1.5854     1.1975     0.5975     0.5979 
   O  20    1.5830     2.1585     2.3943     2.1572     1.5812     0.5979 

              O  19      O  20
              ----------------------
   O  19    0.0000 
   O  20    1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0989783347
   C   2    0.0204141663
   C   3    0.0006247387
   C   4    0.0198881917
   C   5    0.1323211598
   N   6   -0.2395187596
   C   7    0.1228988115
   N   8   -0.2589602737
   C   9    0.2673338196
   C  10    0.2025228589
   C  11    0.0066609972
   O  12   -0.2682372798
   C  13   -0.0021287292
   C  14   -0.0002566882
   C  15   -0.0000184014
   C  16   -0.0002566882
   C  17   -0.0021287292
   C  18    0.3867251321
   O  19   -0.2434313306
   O  20   -0.2434313306


BOND ANGLES
   2    1    6  Car  Car  Nar    119.996
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car   C3    131.990
   5    4    7  Car  Car   C3    108.009
   4    5    6  Car  Car  Nar    120.001
   4    5    9  Car  Car   C2    108.000
   6    5    9  Nar  Car   C2    131.999
   1    6    5  Car  Nar  Car    120.003
   4    7    8  Car   C3  Nam    107.988
   7    8    9   C3  Nam   C2    108.000
   7    8   10   C3  Nam   C3    125.997
   9    8   10   C2  Nam   C3    126.003
   5    9    8  Car   C2  Nam    108.003
   8    9   12  Nam   C2   O2    125.993
   5    9   12  Car   C2   O2    126.005
   8   10   18  Nam   C3  Cac    120.261
   8   10   11  Nam   C3  Car    119.999
  11   10   18  Car   C3  Cac    119.740
  10   11   13   C3  Car  Car    120.000
  10   11   17   C3  Car  Car    119.999
  13   11   17  Car  Car  Car    120.001
  11   13   14  Car  Car  Car    119.999
  13   14   15  Car  Car  Car    120.001
  14   15   16  Car  Car  Car    120.001
  15   16   17  Car  Car  Car    119.999
  11   17   16  Car  Car  Car    120.001
  10   18   19   C3  Cac O.co2     60.256
  10   18   20   C3  Cac O.co2     59.739
  19   18   20 O.co2  Cac O.co2    119.996


TORSION ANGLES
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   3    4    5    9    179.974
   7    4    5    6    179.974
   7    4    5    9      0.026
   4    5    6    1      0.026
   9    5    6    1    179.974
   5    6    1    2      0.026
   3    4    7    8    179.974
   5    4    7    8      0.026
   4    7    8    9      0.026
   4    7    8   10    179.974
   7    8    9    5      0.026
   7    8    9   12    179.974
  10    8    9    5    179.974
  10    8    9   12      0.026
   8    9    5    4      0.026
   8    9    5    6    179.974
  12    9    5    4    179.974
  12    9    5    6      0.026
   7    8   10   18    179.974
   7    8   10   11      0.026
   9    8   10   18      0.026
   9    8   10   11    179.974
   8   10   18   19    179.974
   8   10   18   20      0.026
  11   10   18   19      0.026
  11   10   18   20    179.974
   8   10   11   13      0.026
   8   10   11   17    179.974
  18   10   11   13    179.974
  18   10   11   17      0.026
  10   11   13   14    179.974
  17   11   13   14      0.026
  11   13   14   15      0.026
  13   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   11      0.026
  16   17   11   10    179.974
  16   17   11   13      0.026
   6    1    2    3      0.026
   1    2    3    4      0.026


CHIRAL ATOMS
   1    2    3    4      0.026