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(8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-1-yl)-carbamic acid benzyl ester 1HCl salt
(8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-1-yl)-carbamic acid benzyl ester 1HCl salt ID: B204045
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1ccc2c(c1NC(=O)OCc1ccccc1)C(C(CCC2)N)O	
FORMULA: C19H22N2O3
MASS: 326.3896
EXACT MASS: 326.1630426
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5551     0.0000 
   C   3    0.9615     0.5552     0.0000 
   C   4    1.1102     0.9615     0.5551     0.0000 
   C   5    0.9615     1.1102     0.9615     0.5551     0.0000 
   C   6    0.5552     0.9615     1.1103     0.9615     0.5551     0.0000 
   C   7    1.6612     1.4378     0.9173     0.5551     1.0003     1.4921 
   C   8    2.0870     1.9495     1.4569     1.0003     1.2473     1.7981 
   C   9    2.1952     2.1952     1.7853     1.2474     1.2474     1.7853 
   C  10    1.9495     2.0870     1.7981     1.2473     1.0003     1.4569 
   C  11    1.4378     1.6612     1.4921     1.0003     0.5551     0.9173 
   N  12    2.3754     2.5845     2.3378     1.7928     1.4755     1.8414 
   N  13    0.9409     1.4462     1.6415     1.4461     0.9409     0.5312 
   O  14    1.6485     2.0000     1.9395     1.4970     0.9790     1.0939 
   C  15    2.2272     2.4824     2.2868     1.7590     1.3754     1.6807 
   C  16    2.3675     2.5093     2.2028     1.6483     1.4232     1.8626 
   C  17    2.0797     2.1227     1.7498     1.1988     1.1209     1.6432 
   C  18    1.5496     1.6068     1.2840     0.7312     0.5950     1.1345 
   C  19    1.3254     1.5647     1.4233     0.9549     0.4695     0.8018 
   C  20    1.7425     2.0588     1.9535     1.4804     0.9947     1.1881 
   C  21    0.8242     1.1707     1.2079     0.9252     0.4057     0.2760 
   O  22    0.9389     1.4435     1.6380     1.4422     0.9368     0.5277 
   C  23    0.8068     1.3613     1.7214     1.6943     1.2917     0.7474 
   O  24    0.4667     0.9535     1.4210     1.5613     1.3215     0.7978 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5551     0.0000 
   C   9    1.0003     0.5552     0.0000 
   C  10    1.2473     1.0003     0.5551     0.0000 
   C  11    1.2473     1.2473     1.0003     0.5551     0.0000 
   N  12    1.7928     1.4755     0.9400     0.5551     0.9401     0.0000 
   N  13    1.9393     2.1533     2.0147     1.5695     1.0251     1.8084 
   O  14    1.7788     1.7415     1.3950     0.8497     0.5315     0.9144 
   C  15    1.8374     1.5892     1.0875     0.5992     0.8214     0.2543 
   C  16    1.5652     1.1939     0.6441     0.4236     0.9467     0.3170 
   C  17    1.0403     0.6775     0.1916     0.3652     0.8223     0.7985 
   C  18    0.8005     0.7698     0.6529     0.5168     0.4846     1.0672 
   C  19    1.2518     1.3010     1.0927     0.6683     0.1158     1.0503 
   C  20    1.7131     1.6307     1.2539     0.7019     0.4830     0.7523 
   C  21    1.4044     1.6349     1.5590     1.1946     0.6471     1.5657 
   O  22    1.9352     2.1494     2.0112     1.5663     1.0217     1.8061 
   C  23    2.2355     2.5391     2.4755     2.0690     1.5153     2.3360 
   O  24    2.1157     2.5154     2.5683     2.2541     1.7096     2.6155 

              N  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   O  14    0.9173     0.0000 
   C  15    1.5957     0.6848     0.0000 
   C  16    1.9183     1.0861     0.5313     0.0000 
   C  17    1.8437     1.2036     0.9201     0.5312     0.0000 
   C  18    1.4093     1.0036     1.0624     0.9201     0.5312     0.0000 
   C  19    0.9237     0.5448     0.9201     1.0625     0.9200     0.5312 
   C  20    1.0645     0.1663     0.5312     0.9202     1.0624     0.9201 
   C  21    0.5353     0.8380     1.4055     1.5938     1.4055     0.9201 
   O  22    0.0040     0.9156     1.5937     1.9155     1.8402     1.4055 
   C  23    0.5293     1.4458     2.1250     2.4346     2.3156     1.8403 
   O  24    0.9202     1.7906     2.4345     2.6563     2.4345     1.9155 

              C  19      C  20      C  21      O  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.5313     0.0000 
   C  21    0.5313     0.9202     0.0000 
   O  22    0.9202     1.0625     0.5313     0.0000 
   C  23    1.4056     1.5938     0.9202     0.5313     0.0000 
   O  24    1.5938     1.9155     1.0625     0.9202     0.5313     0.0000 




ATOMIC CHARGES
   C   1    0.0164476137
   C   2    0.0009955560
   C   3   -0.0044166482
   C   4   -0.0224879912
   C   5    0.0206429367
   C   6    0.0748107095
   C   7    0.0262036043
   C   8    0.0062485080
   C   9    0.0223269692
   C  10    0.1263526315
   C  11    0.1925769949
   N  12   -0.1298637279
   N  13   -0.1426807738
   O  14   -0.2166983445
   C  15   -0.0002074756
   C  16   -0.0000171340
   C  17   -0.0002074756
   C  18   -0.0006876068
   C  19    0.0213209917
   C  20   -0.0006876068
   C  21    0.2367724974
   O  22   -0.4283074028
   C  23    0.4257336857
   O  24   -0.2241705113


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.993
   3    4    5  Car  Car  Car    120.006
   3    4    7  Car  Car   C3    111.423
   5    4    7  Car  Car   C3    128.571
   4    5    6  Car  Car  Car    120.006
   4    5   11  Car  Car   C3    128.571
   6    5   11  Car  Car   C3    111.423
   1    6    5  Car  Car  Car    119.993
   5    6   13  Car  Car  Nam    120.006
   1    6   13  Car  Car  Nam    120.001
   4    7    8  Car   C3   C3    128.574
   7    8    9   C3   C3   C3    128.570
   8    9   10   C3   C3   C3    128.564
   9   10   11   C3   C3   C3    128.575
   9   10   12   C3   C3   N3    115.709
  11   10   12   C3   C3   N3    115.717
   5   11   10  Car   C3   C3    128.574
  10   11   14   C3   C3   O3    102.855
   5   11   14  Car   C3   O3    128.571
   6   13   23  Car  Nam   C2     89.621
  16   15   20  Car  Car  Car    120.006
  15   16   17  Car  Car  Car    119.983
  16   17   18  Car  Car  Car    120.011
  17   18   19  Car  Car  Car    120.002
  18   19   20  Car  Car  Car    120.002
  18   19   21  Car  Car   C3    120.002
  20   19   21  Car  Car   C3    119.996
  15   20   19  Car  Car  Car    119.996
  19   21   22  Car   C3   O3    119.996
  21   22   23   C3   O3   C2    119.996
  13   23   22  Nam   C2   O3      0.379
  13   23   24  Nam   C2   O2    120.375
  22   23   24   O3   C2   O2    119.996


TORSION ANGLES
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   3    4    5   11    179.974
   7    4    5    6    179.974
   7    4    5   11      0.026
   4    5    6    1      0.026
   4    5    6   13    179.974
  11    5    6    1    179.974
  11    5    6   13      0.026
   5    6    1    2      0.026
  13    6    1    2    179.974
   3    4    7    8    179.974
   5    4    7    8      0.026
   4    7    8    9      0.026
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   12    179.974
   9   10   11    5      0.026
   9   10   11   14    179.974
  12   10   11    5    179.974
  12   10   11   14      0.026
  10   11    5    4      0.026
  10   11    5    6    179.974
  14   11    5    4    179.974
  14   11    5    6      0.026
   5    6   13   23    179.974
   1    6   13   23      0.026
   6   13   23   22      0.026
   6   13   23   24      0.026
   6    1    2    3      0.026
  20   15   16   17      0.026
  15   16   17   18      0.026
  16   17   18   19      0.026
  17   18   19   20      0.026
  17   18   19   21    179.974
  18   19   20   15      0.026
  21   19   20   15    179.974
  16   15   20   19      0.026
  18   19   21   22    179.974
  20   19   21   22      0.026
  19   21   22   23    179.974
  21   22   23   13    179.974
  21   22   23   24      0.026


CHIRAL ATOMS
  21   22   23   24      0.026
  21   22   23   24      0.026