# compounds

entry: C15892
name: --- - Chloroxanthin - Hydroxyneurosporene
formula: C40H60O
kcf:
ATOM        41
            1   C1a C    12.3673  -20.4891
            2   C1d C    13.5810  -19.7889
            3   C1b C    14.7946  -20.4891
            4   C1b C    16.0084  -19.7889
            5   C1b C    17.2220  -20.4891
            6   C2c C    18.4357  -19.7889
            7   C2b C    19.6495  -20.4891
            8   C2b C    20.8631  -19.7889
            9   C2b C    22.0768  -20.4891
            10  C2c C    23.2905  -19.7889
            11  C2b C    24.5042  -20.4891
            12  C2b C    25.7178  -19.7889
            13  C2b C    26.9316  -20.4891
            14  C2c C    28.1453  -19.7889
            15  C2b C    29.3589  -20.4891
            16  C2b C    30.5727  -19.7889
            17  C2b C    31.7863  -20.4891
            18  C2b C    33.0000  -19.7889
            19  C2c C    34.2138  -20.4891
            20  C2b C    35.4274  -19.7889
            21  C2b C    36.6411  -20.4891
            22  C2b C    37.8548  -19.7889
            23  C2c C    39.0685  -20.4891
            24  C1b C    40.2822  -19.7889
            25  C1b C    41.4959  -20.4891
            26  C2b C    42.7096  -19.7889
            27  C2c C    43.9232  -20.4891
            28  C1b C    45.0903  -19.7889
            29  C1b C    46.3039  -20.4891
            30  C2b C    47.5177  -19.7889
            31  C2c C    48.7314  -20.4891
            32  C1a C    49.9450  -19.7889
            33  O1a O    13.5810  -18.3885
            34  C1a C    18.4357  -18.3885
            35  C1a C    23.2905  -18.3885
            36  C1a C    28.1453  -18.3885
            37  C1a C    34.2138  -21.8895
            38  C1a C    39.0685  -21.8895
            39  C1a C    43.9232  -21.8895
            40  C1a C    48.7314  -21.8895
            41  C1a C    12.3685  -19.0889
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1


entry: C15898
name: --- - Demethylspheroidene
formula: C40H58O
kcf:
ATOM        41
            1   C1a C    12.3673  -20.4892
            2   C1d C    13.5811  -19.7890
            3   C1b C    14.7947  -20.4892
            4   C2b C    16.0085  -19.7890
            5   C2b C    17.2221  -20.4892
            6   C2c C    18.4358  -19.7890
            7   C2b C    19.6496  -20.4892
            8   C2b C    20.8632  -19.7890
            9   C2b C    22.0769  -20.4892
            10  C2c C    23.2906  -19.7890
            11  C2b C    24.5043  -20.4892
            12  C2b C    25.7179  -19.7890
            13  C2b C    26.9317  -20.4892
            14  C2c C    28.1454  -19.7890
            15  C2b C    29.3590  -20.4892
            16  C2b C    30.5728  -19.7890
            17  C2b C    31.7864  -20.4892
            18  C2b C    33.0001  -19.7890
            19  C2c C    34.2139  -20.4892
            20  C2b C    35.4275  -19.7890
            21  C2b C    36.6412  -20.4892
            22  C2b C    37.8549  -19.7890
            23  C2c C    39.0686  -20.4892
            24  C1b C    40.2823  -19.7890
            25  C1b C    41.4961  -20.4892
            26  C2b C    42.7098  -19.7890
            27  C2c C    43.9234  -20.4892
            28  C1b C    45.0905  -19.7890
            29  C1b C    46.3041  -20.4892
            30  C2b C    47.5179  -19.7890
            31  C2c C    48.7316  -20.4892
            32  C1a C    49.9452  -19.7890
            33  O1a O    13.5811  -18.3886
            34  C1a C    18.4358  -18.3886
            35  C1a C    23.2906  -18.3886
            36  C1a C    28.1454  -18.3886
            37  C1a C    34.2139  -21.8896
            38  C1a C    39.0686  -21.8896
            39  C1a C    43.9234  -21.8896
            40  C1a C    48.7316  -21.8896
            41  C1a C    12.3685  -19.0890
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1


entry: C15900
name: --- - Spheroidene
formula: C41H60O
kcf:
ATOM        42
            1   C1a C    12.3673  -20.4892
            2   C1d C    13.5811  -19.7890
            3   C1b C    14.7947  -20.4892
            4   C2b C    16.0085  -19.7890
            5   C2b C    17.2221  -20.4892
            6   C2c C    18.4358  -19.7890
            7   C2b C    19.6496  -20.4892
            8   C2b C    20.8632  -19.7890
            9   C2b C    22.0769  -20.4892
            10  C2c C    23.2906  -19.7890
            11  C2b C    24.5043  -20.4892
            12  C2b C    25.7179  -19.7890
            13  C2b C    26.9317  -20.4892
            14  C2c C    28.1454  -19.7890
            15  C2b C    29.3590  -20.4892
            16  C2b C    30.5728  -19.7890
            17  C2b C    31.7864  -20.4892
            18  C2b C    33.0001  -19.7890
            19  C2c C    34.2139  -20.4892
            20  C2b C    35.4275  -19.7890
            21  C2b C    36.6412  -20.4892
            22  C2b C    37.8549  -19.7890
            23  C2c C    39.0686  -20.4892
            24  C1b C    40.2823  -19.7890
            25  C1b C    41.4961  -20.4892
            26  C2b C    42.7098  -19.7890
            27  C2c C    43.9234  -20.4892
            28  C1b C    45.0905  -19.7890
            29  C1b C    46.3041  -20.4892
            30  C2b C    47.5179  -19.7890
            31  C2c C    48.7316  -20.4892
            32  C1a C    49.9452  -19.7890
            33  O2a O    13.5811  -18.3886
            34  C1a C    18.4358  -18.3886
            35  C1a C    23.2906  -18.3886
            36  C1a C    28.1454  -18.3886
            37  C1a C    34.2139  -21.8896
            38  C1a C    39.0686  -21.8896
            39  C1a C    43.9234  -21.8896
            40  C1a C    48.7316  -21.8896
            41  C1a C    12.3685  -19.0890
            42  C1a C    12.3687  -17.6886
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1
            41   33  42 1


entry: C15902
name: --- - Hydroxyspheroidene
formula: C41H62O2
kcf:
ATOM        43
            1   C1a C    12.3673  -20.8392
            2   C1d C    13.5811  -20.1390
            3   C1b C    14.7947  -20.8392
            4   C2b C    16.0085  -20.1390
            5   C2b C    17.2221  -20.8392
            6   C2c C    18.4358  -20.1390
            7   C2b C    19.6496  -20.8392
            8   C2b C    20.8632  -20.1390
            9   C2b C    22.0769  -20.8392
            10  C2c C    23.2906  -20.1390
            11  C2b C    24.5043  -20.8392
            12  C2b C    25.7179  -20.1390
            13  C2b C    26.9317  -20.8392
            14  C2c C    28.1454  -20.1390
            15  C2b C    29.3590  -20.8392
            16  C2b C    30.5728  -20.1390
            17  C2b C    31.7864  -20.8392
            18  C2b C    33.0001  -20.1390
            19  C2c C    34.2139  -20.8392
            20  C2b C    35.4275  -20.1390
            21  C2b C    36.6412  -20.8392
            22  C2b C    37.8549  -20.1390
            23  C2c C    39.0686  -20.8392
            24  C1b C    40.2823  -20.1390
            25  C1b C    41.4961  -20.8392
            26  C2b C    42.7098  -20.1390
            27  C2c C    43.9234  -20.8392
            28  C1b C    45.0905  -20.1390
            29  C1b C    46.3041  -20.8392
            30  C1b C    47.5179  -20.1390
            31  C1d C    48.7316  -20.8392
            32  C1a C    49.9452  -20.1390
            33  O2a O    13.5811  -18.7386
            34  C1a C    18.4358  -18.7386
            35  C1a C    23.2906  -18.7386
            36  C1a C    28.1454  -18.7386
            37  C1a C    34.2139  -22.2396
            38  C1a C    39.0686  -22.2396
            39  C1a C    43.9234  -22.2396
            40  O1a O    48.7316  -22.2396
            41  C1a C    12.3685  -19.4390
            42  C1a C    12.3687  -18.0386
            43  C1a C    50.0839  -21.2015
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1
            41   33  42 1
            42   31  43 1


entry: C15903
name: --- - Spheroidenone
formula: C41H58O2
kcf:
ATOM        43
            1   C1a C    12.3673  -20.8392
            2   C1d C    13.5811  -20.1390
            3   C5a C    14.7947  -20.8392
            4   C2b C    16.0085  -20.1390
            5   C2b C    17.2221  -20.8392
            6   C2c C    18.4358  -20.1390
            7   C2b C    19.6496  -20.8392
            8   C2b C    20.8632  -20.1390
            9   C2b C    22.0769  -20.8392
            10  C2c C    23.2906  -20.1390
            11  C2b C    24.5043  -20.8392
            12  C2b C    25.7179  -20.1390
            13  C2b C    26.9317  -20.8392
            14  C2c C    28.1454  -20.1390
            15  C2b C    29.3590  -20.8392
            16  C2b C    30.5728  -20.1390
            17  C2b C    31.7864  -20.8392
            18  C2b C    33.0001  -20.1390
            19  C2c C    34.2139  -20.8392
            20  C2b C    35.4275  -20.1390
            21  C2b C    36.6412  -20.8392
            22  C2b C    37.8549  -20.1390
            23  C2c C    39.0686  -20.8392
            24  C1b C    40.2823  -20.1390
            25  C1b C    41.4961  -20.8392
            26  C2b C    42.7098  -20.1390
            27  C2c C    43.9234  -20.8392
            28  C1b C    45.0905  -20.1390
            29  C1b C    46.3041  -20.8392
            30  C2b C    47.5179  -20.1390
            31  C2c C    48.7316  -20.8392
            32  C1a C    49.9452  -20.1390
            33  O2a O    13.5811  -18.7386
            34  C1a C    18.4358  -18.7386
            35  C1a C    23.2906  -18.7386
            36  C1a C    28.1454  -18.7386
            37  C1a C    34.2139  -22.2396
            38  C1a C    39.0686  -22.2396
            39  C1a C    43.9234  -22.2396
            40  C1a C    48.7316  -22.2396
            41  C1a C    12.3685  -19.4390
            42  C1a C    12.3687  -18.0386
            43  O5a O    14.7950  -22.2598
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1
            41   33  42 1
            42    3  43 2


entry: C15905
name: --- - Hydroxyspheroidenone
formula: C41H60O3
kcf:
ATOM        44
            1   C1a C    12.3630  -20.8319
            2   C1d C    13.5763  -20.1319
            3   C5a C    14.7895  -20.8319
            4   C2b C    16.0029  -20.1319
            5   C2b C    17.2161  -20.8319
            6   C2c C    18.4293  -20.1319
            7   C2b C    19.6427  -20.8319
            8   C2b C    20.8559  -20.1319
            9   C2b C    22.0692  -20.8319
            10  C2c C    23.2824  -20.1319
            11  C2b C    24.4957  -20.8319
            12  C2b C    25.7089  -20.1319
            13  C2b C    26.9223  -20.8319
            14  C2c C    28.1355  -20.1319
            15  C2b C    29.3487  -20.8319
            16  C2b C    30.5621  -20.1319
            17  C2b C    31.7753  -20.8319
            18  C2b C    32.9885  -20.1319
            19  C2c C    34.2019  -20.8319
            20  C2b C    35.4151  -20.1319
            21  C2b C    36.6284  -20.8319
            22  C2b C    37.8416  -20.1319
            23  C2c C    39.0549  -20.8319
            24  C1b C    40.2682  -20.1319
            25  C1b C    41.4816  -20.8319
            26  C2b C    42.6948  -20.1319
            27  C2c C    43.9080  -20.8319
            28  C1b C    45.0747  -20.1319
            29  C1b C    46.2879  -20.8319
            30  C1b C    47.5012  -20.1319
            31  C1d C    48.7145  -20.8319
            32  C1a C    49.9277  -20.1319
            33  O2a O    13.5763  -18.7320
            34  C1a C    18.4293  -18.7320
            35  C1a C    23.2824  -18.7320
            36  C1a C    28.1355  -18.7320
            37  C1a C    34.2019  -22.2318
            38  C1a C    39.0549  -22.2318
            39  C1a C    43.9080  -22.2318
            40  O1a O    48.7145  -22.2318
            41  C1a C    12.3642  -19.4322
            42  C1a C    12.3644  -18.0323
            43  O5a O    14.7898  -22.2520
            44  C1a C    50.0668  -21.1942
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
            40    2  41 1
            41   33  42 1
            42    3  43 2
            43   31  44 1


entry: C15907
name: --- - 1',2'-Dihydro-gamma-carotene
formula: C40H58
kcf:
ATOM        40
            1   C2y C    17.2010  -20.1791
            2   C2b C    18.4155  -19.4785
            3   C2b C    19.6298  -20.1791
            4   C2c C    20.8442  -19.4785
            5   C2b C    22.0588  -20.1791
            6   C2b C    23.2731  -19.4785
            7   C2b C    24.4875  -20.1791
            8   C2c C    25.7019  -19.4785
            9   C2b C    26.9163  -20.1791
            10  C2b C    28.1307  -19.4785
            11  C2b C    29.3452  -20.1791
            12  C2b C    30.5596  -19.4785
            13  C2c C    31.7739  -20.1791
            14  C2b C    32.9884  -19.4785
            15  C2b C    34.2028  -20.1791
            16  C2b C    35.4171  -19.4785
            17  C2c C    36.6316  -20.1791
            18  C2b C    37.8460  -19.4785
            19  C2b C    39.0604  -20.1791
            20  C2b C    40.2749  -19.4785
            21  C2c C    41.4892  -20.1791
            22  C1b C    42.7036  -19.4785
            23  C1b C    43.9180  -20.1791
            24  C1b C    45.1324  -19.4785
            25  C1c C    46.3469  -20.1791
            26  C1a C    47.5146  -19.4785
            27  C1a C    20.8442  -18.0773
            28  C1a C    25.7019  -18.0773
            29  C1a C    36.6316  -21.5805
            30  C1a C    41.4892  -21.5805
            31  C1a C    46.3469  -21.5805
            32  C1z C    15.9856  -19.4726
            33  C1x C    14.7704  -20.1694
            34  C1x C    14.7662  -21.5703
            35  C1x C    15.9816  -22.2768
            36  C2y C    17.1969  -21.5800
            37  C1a C    16.9662  -18.4920
            38  C1a C    15.0050  -18.4920
            39  C1a C    18.4073  -22.2837
            40  C1a C    31.7683  -21.5739
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1


entry: C15908
name: --- - Chlorobactene
formula: C40H52
kcf:
ATOM        40
            1   C8y C    17.2010  -20.1791
            2   C2b C    18.4155  -19.4785
            3   C2b C    19.6298  -20.1791
            4   C2c C    20.8442  -19.4785
            5   C2b C    22.0588  -20.1791
            6   C2b C    23.2731  -19.4785
            7   C2b C    24.4875  -20.1791
            8   C2c C    25.7019  -19.4785
            9   C2b C    26.9163  -20.1791
            10  C2b C    28.1307  -19.4785
            11  C2b C    29.3452  -20.1791
            12  C2b C    30.5596  -19.4785
            13  C2c C    31.7739  -20.1791
            14  C2b C    32.9884  -19.4785
            15  C2b C    34.2028  -20.1791
            16  C2b C    35.4171  -19.4785
            17  C2c C    36.6316  -20.1791
            18  C2b C    37.8460  -19.4785
            19  C2b C    39.0604  -20.1791
            20  C2b C    40.2749  -19.4785
            21  C2c C    41.4892  -20.1791
            22  C1b C    42.7036  -19.4785
            23  C1b C    43.9180  -20.1791
            24  C2b C    45.1324  -19.4785
            25  C2c C    46.3469  -20.1791
            26  C1a C    47.5146  -19.4785
            27  C1a C    20.8442  -18.0773
            28  C1a C    25.7019  -18.0773
            29  C1a C    36.6316  -21.5805
            30  C1a C    41.4892  -21.5805
            31  C1a C    46.3469  -21.5805
            32  C8y C    15.9856  -19.4726
            33  C8y C    14.7704  -20.1694
            34  C8x C    14.7662  -21.5703
            35  C8x C    15.9816  -22.2768
            36  C8y C    17.1969  -21.5800
            37  C1a C    18.4073  -22.2837
            38  C1a C    31.7683  -21.5739
            39  C1a C    15.9856  -18.0726
            40  C1a C    13.5557  -19.4633
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36    1  36 2
            37   36  37 1
            38   13  38 1
            39   32  39 1
            40   33  40 1


entry: C15910
name: --- - 1',2'-Dihydrochlorobactene
formula: C40H54
kcf:
ATOM        40
            1   C8y C    17.8213  -20.1677
            2   C2b C    19.0351  -19.4675
            3   C2b C    20.2487  -20.1677
            4   C2c C    21.4624  -19.4675
            5   C2b C    22.6763  -20.1677
            6   C2b C    23.8899  -19.4675
            7   C2b C    25.1036  -20.1677
            8   C2c C    26.3174  -19.4675
            9   C2b C    27.5311  -20.1677
            10  C2b C    28.7448  -19.4675
            11  C2b C    29.9586  -20.1677
            12  C2b C    31.1723  -19.4675
            13  C2c C    32.3859  -20.1677
            14  C2b C    33.5997  -19.4675
            15  C2b C    34.8134  -20.1677
            16  C2b C    36.0271  -19.4675
            17  C2c C    37.2409  -20.1677
            18  C2b C    38.4546  -19.4675
            19  C2b C    39.6683  -20.1677
            20  C2b C    40.8821  -19.4675
            21  C2c C    42.0957  -20.1677
            22  C1b C    43.3094  -19.4675
            23  C1b C    44.5231  -20.1677
            24  C1b C    45.7369  -19.4675
            25  C1c C    46.9507  -20.1677
            26  C1a C    48.1177  -19.4675
            27  C1a C    21.4624  -18.0671
            28  C1a C    26.3174  -18.0671
            29  C1a C    37.2409  -21.5683
            30  C1a C    42.0957  -21.5683
            31  C1a C    46.9507  -21.5683
            32  C8y C    16.6066  -19.4616
            33  C8y C    15.3920  -20.1580
            34  C8x C    15.3878  -21.5581
            35  C8x C    16.6026  -22.2642
            36  C8y C    17.8172  -21.5678
            37  C1a C    19.0269  -22.2711
            38  C1a C    32.3803  -21.5617
            39  C1a C    16.6066  -18.0624
            40  C1a C    14.1780  -19.4523
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36    1  36 2
            37   36  37 1
            38   13  38 1
            39   32  39 1
            40   33  40 1


entry: C15911
name: --- - Hydroxychlorobactene
formula: C40H54O
kcf:
ATOM        41
            1   C8y C    17.8213  -20.1677
            2   C2b C    19.0351  -19.4675
            3   C2b C    20.2487  -20.1677
            4   C2c C    21.4624  -19.4675
            5   C2b C    22.6763  -20.1677
            6   C2b C    23.8899  -19.4675
            7   C2b C    25.1036  -20.1677
            8   C2c C    26.3174  -19.4675
            9   C2b C    27.5311  -20.1677
            10  C2b C    28.7448  -19.4675
            11  C2b C    29.9586  -20.1677
            12  C2b C    31.1723  -19.4675
            13  C2c C    32.3859  -20.1677
            14  C2b C    33.5997  -19.4675
            15  C2b C    34.8134  -20.1677
            16  C2b C    36.0271  -19.4675
            17  C2c C    37.2409  -20.1677
            18  C2b C    38.4546  -19.4675
            19  C2b C    39.6683  -20.1677
            20  C2b C    40.8821  -19.4675
            21  C2c C    42.0957  -20.1677
            22  C1b C    43.3094  -19.4675
            23  C1b C    44.5231  -20.1677
            24  C1b C    45.7369  -19.4675
            25  C1d C    46.9507  -20.1677
            26  C1a C    48.1177  -19.4675
            27  C1a C    21.4624  -18.0671
            28  C1a C    26.3174  -18.0671
            29  C1a C    37.2409  -21.5683
            30  C1a C    42.0957  -21.5683
            31  O1a O    46.9507  -21.5683
            32  C8y C    16.6066  -19.4616
            33  C8y C    15.3920  -20.1580
            34  C8x C    15.3878  -21.5581
            35  C8x C    16.6026  -22.2642
            36  C8y C    17.8172  -21.5678
            37  C1a C    19.0269  -22.2711
            38  C1a C    32.3803  -21.5617
            39  C1a C    16.6066  -18.0624
            40  C1a C    14.1780  -19.4523
            41  C1a C    48.3030  -20.5300
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36    1  36 2
            37   36  37 1
            38   13  38 1
            39   32  39 1
            40   33  40 1
            41   25  41 1


entry: C15914
name: --- - Hydroxychlorobactene glucoside
formula: C46H64O6
kcf:
ATOM        52
            1   C8y C    17.7800  -20.1600
            2   C2b C    18.9700  -19.4600
            3   C2b C    20.1600  -20.1600
            4   C2c C    21.4200  -19.4600
            5   C2b C    22.6100  -20.1600
            6   C2b C    23.8000  -19.4600
            7   C2b C    25.0600  -20.1600
            8   C2c C    26.2500  -19.4600
            9   C2b C    27.4400  -20.1600
            10  C2b C    28.7000  -19.4600
            11  C2b C    29.8900  -20.1600
            12  C2b C    31.0800  -19.4600
            13  C2c C    32.3400  -20.1600
            14  C2b C    33.5300  -19.4600
            15  C2b C    34.7200  -20.1600
            16  C2b C    35.9800  -19.4600
            17  C2c C    37.1700  -20.1600
            18  C2b C    38.3600  -19.4600
            19  C2b C    39.6200  -20.1600
            20  C2b C    40.8100  -19.4600
            21  C2c C    42.0000  -20.1600
            22  C1b C    43.2600  -19.4600
            23  C1b C    44.4500  -20.1600
            24  C1b C    45.6400  -19.4600
            25  C1d C    46.9000  -20.1600
            26  C1a C    48.0200  -19.4600
            27  C1a C    21.4200  -18.0600
            28  C1a C    26.2500  -18.0600
            29  C1a C    37.1700  -21.5600
            30  C1a C    42.0000  -21.5600
            31  C8y C    16.5200  -19.4600
            32  C8y C    15.3300  -20.1600
            33  C8x C    15.3300  -21.5600
            34  C8x C    16.5200  -22.2600
            35  C8y C    17.7800  -21.5600
            36  C1a C    18.9700  -22.2600
            37  C1a C    32.3400  -21.5600
            38  C1a C    16.5200  -18.0600
            39  C1a C    14.1400  -19.4600
            40  C1a C    48.2300  -20.5100
            41  O2a O    47.6000  -21.3500
            42  C1y C    49.0700  -22.9600
            43  O2x O    48.4046  -24.1116
            44  C1y C    49.0849  -25.3130
            45  C1y C    50.5260  -25.3373
            46  C1y C    51.1914  -24.1856
            47  C1y C    50.4506  -22.9492
            48  O1a O    51.2062  -26.5387
            49  O1a O    52.5720  -24.1748
            50  O1a O    51.1860  -21.6764
            51  C1b C    48.3495  -26.5859
            52  O1a O    46.9689  -26.5967
BOND        53
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30    1  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35    1  35 2
            36   35  36 1
            37   13  37 1
            38   31  38 1
            39   32  39 1
            40   25  40 1
            41   25  41 1
            42   42  41 1 #Up
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   42  47 1
            49   45  48 1 #Down
            50   46  49 1 #Up
            51   47  50 1 #Down
            52   51  52 1
            53   44  51 1 #Up


entry: C15915
name: --- - 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol
formula: C29H50O
kcf:
ATOM        30
            1   C2y C    19.7101  -16.6445
            2   C2y C    20.8686  -17.3028
            3   C1z C    18.5771  -17.3090
            4   C1x C    19.6974  -15.3277
            5   C1y C    21.9763  -16.6065
            6   C1x C    20.8686  -18.6257
            7   C1y C    18.5518  -18.5813
            8   C1x C    17.4188  -16.6570
            9   C1a C    18.4758  -15.5746
            10  C1x C    20.8560  -14.6568
            11  C1z C    21.9954  -15.3151
            12  C1x C    24.2867  -16.6065
            13  C1x C    19.7228  -19.2967
            14  C1z C    17.4313  -19.3094
            15  C1x C    16.2729  -17.3217
            16  C1y C    23.1473  -14.6377
            17  C1a C    21.9067  -13.9541
            18  C1x C    24.2994  -15.3024
            19  C1y C    16.2794  -18.6511
            20  C1a C    16.4376  -20.8095
            21  C1a C    18.1857  -20.7979
            22  C1c C    23.1410  -13.2578
            23  O1a O    15.0893  -19.3474
            24  C1b C    24.3247  -12.5615
            25  C1a C    21.9447  -12.5742
            26  C1b C    25.5210  -13.2451
            27  C1b C    26.7111  -12.5553
            28  C1c C    27.9074  -13.2389
            29  C1a C    29.0975  -12.5426
            30  C1a C    27.9139  -14.6125
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   15  19 1
            33   16  18 1


entry: C15919
name: --- - Myxol
formula: C40H56O3
kcf:
ATOM        43
            1   C2y C    18.3233  -21.5818
            2   C2b C    19.5380  -20.8811
            3   C2b C    20.7525  -21.5818
            4   C2c C    21.9670  -20.8811
            5   C2b C    23.1818  -21.5818
            6   C2b C    24.3963  -20.8811
            7   C2b C    25.6108  -21.5818
            8   C2c C    26.8254  -20.8811
            9   C2b C    28.0400  -21.5818
            10  C2b C    29.2545  -20.8811
            11  C2b C    30.4692  -21.5818
            12  C2b C    31.6838  -20.8811
            13  C2c C    32.8982  -21.5818
            14  C2b C    34.1129  -20.8811
            15  C2b C    35.3275  -21.5818
            16  C2b C    36.5419  -20.8811
            17  C2c C    37.7566  -21.5818
            18  C2b C    38.9711  -20.8811
            19  C2b C    40.1857  -21.5818
            20  C2b C    41.4004  -20.8811
            21  C2c C    42.6148  -21.5818
            22  C2b C    43.8294  -20.8811
            23  C2b C    45.0440  -21.5818
            24  C1c C    46.2585  -20.8811
            25  C1d C    47.4732  -21.5818
            26  C1a C    48.6411  -20.8811
            27  C1a C    21.9670  -19.4798
            28  C1a C    26.8254  -19.4798
            29  C1a C    37.7566  -22.9834
            30  C1a C    42.6148  -22.9834
            31  O1a O    47.4732  -22.9834
            32  C1z C    17.1078  -20.8752
            33  C1x C    15.8924  -21.5721
            34  C1y C    15.8882  -22.9732
            35  C1x C    17.1038  -23.6798
            36  C2y C    18.3192  -22.9829
            37  C1a C    18.0885  -19.8945
            38  C1a C    16.1270  -19.8945
            39  C1a C    19.5298  -23.6867
            40  C1a C    32.8926  -22.9768
            41  C1a C    48.8257  -21.9442
            42  O1a O    46.2585  -19.4810
            43  O1a O    14.6808  -23.6655
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1
            41   25  41 1
            42   24  42 1 #Down
            43   34  43 1 #Up


entry: C15923
name: --- - L-Gulose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    25.0255  -24.9612
            2   C1y C    25.0255  -26.3315
            3   O2x O    26.2674  -24.2791
            4   C1b C    23.7893  -24.2791
            5   C1y C    26.2674  -27.0019
            6   O1a O    23.7893  -27.0019
            7   C1y C    27.5092  -24.9612
            8   O1a O    22.7050  -25.1594
            9   C1y C    27.5092  -26.3315
            10  O1a O    26.2615  -28.3722
            11  O1a O    28.7454  -24.2791
            12  O1a O    28.7454  -27.0019
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1


entry: C15924
name: --- - L-Gulose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    25.0600  -24.9900
            2   C1y C    25.0600  -26.3200
            3   O2x O    26.2500  -24.2900
            4   C1b C    23.8000  -24.2900
            5   C1y C    26.2500  -27.0200
            6   O1a O    23.8000  -27.0200
            7   C1y C    27.5100  -24.9900
            8   O1a O    22.6800  -25.1300
            9   C1y C    27.5100  -26.3200
            10  O1a O    26.2500  -28.3500
            11  O2b O    28.7700  -24.2900
            12  O1a O    28.7700  -27.0200
            13  P1b P    30.1700  -24.2900
            14  O1c O    30.1700  -22.8900
            15  O3b O    31.5700  -24.2900
            16  O1c O    30.1700  -25.6900
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Up
            12    7   9 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1


entry: C15925
name: --- - GDP-L-gulose
formula: C16H25N5O16P2
kcf:
ATOM        39
            1   N4y N    33.2992  -24.6120
            2   C8y C    31.9889  -24.1983
            3   C1y C    33.2867  -27.3265
            4   C8x C    34.1017  -23.5148
            5   C8y C    31.9889  -22.8191
            6   N5x N    30.7916  -24.8942
            7   O2x O    32.1644  -26.5114
            8   C1y C    32.8790  -28.6117
            9   N5x N    33.2992  -22.3928
            10  C8y C    30.7916  -22.1357
            11  C8y C    29.6129  -24.1983
            12  C1y C    31.0674  -27.3077
            13  C1y C    31.5063  -28.6117
            14  O1a O    33.6816  -29.7088
            15  N4x N    29.6129  -22.8191
            16  O5x O    30.7916  -20.9794
            17  N1a N    28.4983  -24.7990
            18  C1b C    29.7697  -26.8940
            19  O1a O    30.7225  -29.7212
            20  O2b O    28.5785  -27.5646
            21  P1b P    27.2183  -27.5646
            22  O2c O    25.8515  -27.5646
            23  O1c O    27.2496  -28.9752
            24  O3b O    27.2245  -26.1343
            25  P1b P    24.4913  -27.5646
            26  O2b O    23.1308  -27.5710
            27  O1c O    24.5225  -29.0379
            28  O3b O    24.4274  -26.1343
            29  C1y C    21.9461  -28.2480
            30  O2x O    20.7549  -27.5710
            31  C1y C    21.9461  -29.6147
            32  C1y C    19.5762  -28.2480
            33  C1y C    20.7549  -30.2980
            34  O1a O    23.1308  -30.2980
            35  C1y C    19.5762  -29.6147
            36  C1b C    18.4039  -27.5710
            37  O1a O    20.7549  -31.6585
            38  O1a O    18.4039  -30.4382
            39  O1a O    17.3634  -28.4485
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1


entry: C15926
name: --- - L-Galactose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    25.0428  -24.9350
            2   C1y C    25.0428  -26.3323
            3   O2x O    26.2534  -24.2397
            4   C1b C    23.8453  -24.2397
            5   C1y C    26.2534  -27.0406
            6   O1a O    23.8453  -27.0406
            7   C1y C    27.4769  -24.9350
            8   O1a O    22.7700  -25.1410
            9   C1y C    27.4769  -26.3323
            10  O1a O    26.2534  -28.4379
            11  O2b O    28.6937  -24.2397
            12  O1a O    28.6937  -27.0406
            13  P1b P    30.0937  -24.2397
            14  O1c O    30.0937  -22.8397
            15  O3b O    31.4937  -24.2397
            16  O1c O    30.0937  -25.6397
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1


entry: C15928
name: --- - 4-Ketomyxol
formula: C40H54O4
kcf:
ATOM        44
            1   C2y C    18.3290  -20.8883
            2   C2b C    19.5441  -20.1874
            3   C2b C    20.7590  -20.8883
            4   C2c C    21.9739  -20.1874
            5   C2b C    23.1891  -20.8883
            6   C2b C    24.4040  -20.1874
            7   C2b C    25.6189  -20.8883
            8   C2c C    26.8339  -20.1874
            9   C2b C    28.0489  -20.8883
            10  C2b C    29.2638  -20.1874
            11  C2b C    30.4789  -20.8883
            12  C2b C    31.6939  -20.1874
            13  C2c C    32.9087  -20.8883
            14  C2b C    34.1238  -20.1874
            15  C2b C    35.3387  -20.8883
            16  C2b C    36.5535  -20.1874
            17  C2c C    37.7686  -20.8883
            18  C2b C    38.9835  -20.1874
            19  C2b C    40.1985  -20.8883
            20  C2b C    41.4136  -20.1874
            21  C2c C    42.6284  -20.8883
            22  C2b C    43.8434  -20.1874
            23  C2b C    45.0584  -20.8883
            24  C1c C    46.2733  -20.1874
            25  C1d C    47.4884  -20.8883
            26  C1a C    48.6567  -20.1874
            27  C1a C    21.9739  -18.7857
            28  C1a C    26.8339  -18.7857
            29  C1a C    37.7686  -22.2904
            30  C1a C    42.6284  -22.2904
            31  O1a O    47.4884  -22.2904
            32  C1z C    17.1131  -20.1815
            33  C1x C    15.8973  -20.8786
            34  C1y C    15.8931  -22.2802
            35  C5x C    17.1091  -22.9870
            36  C2y C    18.3249  -22.2899
            37  C1a C    18.0942  -19.2005
            38  C1a C    16.1320  -19.2005
            39  C1a C    19.5359  -22.9939
            40  C1a C    32.9031  -22.2838
            41  C1a C    48.8413  -21.2509
            42  O1a O    46.2733  -18.7869
            43  O1a O    14.6854  -22.9727
            44  O5x O    17.1047  -24.3676
BOND        44
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1
            41   25  41 1
            42   24  42 1 #Down
            43   34  43 1 #Up
            44   35  44 2


entry: C15930
name: --- - L-Galactonate - L-Galactonic acid
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C    25.7100  -25.5901
            2   C1c C    25.7100  -26.9934
            3   C1c C    25.7100  -24.1933
            4   C1c C    25.7100  -28.3903
            5   C6a C    25.7100  -22.7898
            6   C1b C    25.7100  -29.7936
            7   O6a O    26.9266  -22.0946
            8   O6a O    24.4997  -22.0946
            9   O1a O    24.4997  -30.4951
            10  O1a O    24.3100  -24.1933
            11  O1a O    27.0897  -25.5906
            12  O1a O    27.1100  -26.9934
            13  O1a O    24.3100  -28.3903
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     3  10 1
            10    1  11 1
            11    2  12 1
            12    4  13 1


entry: C15932
name: --- - 4-Hydroxymyxol
formula: C40H56O4
kcf:
ATOM        44
            1   C2y C    17.6933  -20.1818
            2   C2b C    18.9080  -19.4811
            3   C2b C    20.1225  -20.1818
            4   C2c C    21.3370  -19.4811
            5   C2b C    22.5518  -20.1818
            6   C2b C    23.7663  -19.4811
            7   C2b C    24.9808  -20.1818
            8   C2c C    26.1954  -19.4811
            9   C2b C    27.4100  -20.1818
            10  C2b C    28.6245  -19.4811
            11  C2b C    29.8392  -20.1818
            12  C2b C    31.0538  -19.4811
            13  C2c C    32.2682  -20.1818
            14  C2b C    33.4829  -19.4811
            15  C2b C    34.6975  -20.1818
            16  C2b C    35.9119  -19.4811
            17  C2c C    37.1266  -20.1818
            18  C2b C    38.3411  -19.4811
            19  C2b C    39.5557  -20.1818
            20  C2b C    40.7704  -19.4811
            21  C2c C    41.9848  -20.1818
            22  C2b C    43.1994  -19.4811
            23  C2b C    44.4140  -20.1818
            24  C1c C    45.6285  -19.4811
            25  C1d C    46.8432  -20.1818
            26  C1a C    48.0111  -19.4811
            27  C1a C    21.3370  -18.0798
            28  C1a C    26.1954  -18.0798
            29  C1a C    37.1266  -21.5834
            30  C1a C    41.9848  -21.5834
            31  O1a O    46.8432  -21.5834
            32  C1z C    16.4778  -19.4752
            33  C1x C    15.2624  -20.1721
            34  C1y C    15.2582  -21.5732
            35  C1y C    16.4738  -22.2798
            36  C2y C    17.6892  -21.5829
            37  C1a C    17.4585  -18.4945
            38  C1a C    15.4970  -18.4945
            39  C1a C    18.8998  -22.2867
            40  C1a C    32.2626  -21.5768
            41  C1a C    48.1957  -20.5442
            42  O1a O    45.6285  -18.0810
            43  O1a O    14.0508  -22.2655
            44  O1a O    16.4694  -23.6599
BOND        44
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1
            41   25  41 1
            42   24  42 1 #Down
            43   34  43 1 #Up
            44   35  44 1


entry: C15965
name: --- - 3'-Hydroxyechinenone
formula: C40H54O2
kcf:
ATOM        42
            1   C2y C    29.6218  -21.9969
            2   C1z C    28.4168  -21.2928
            3   C2y C    29.6218  -23.3973
            4   C2b C    30.8343  -21.2928
            5   C1x C    27.1963  -21.9969
            6   C1a C    27.6971  -20.0721
            7   C1a C    29.0975  -20.0721
            8   C5x C    28.4168  -24.0936
            9   C1a C    30.8423  -24.0936
            10  C2b C    32.0314  -22.0046
            11  C1x C    27.1963  -23.3973
            12  O5x O    28.4168  -25.4943
            13  C2c C    33.2442  -21.3006
            14  C2b C    34.4569  -22.0046
            15  C1a C    33.2521  -19.9002
            16  C2b C    35.6697  -21.3085
            17  C2b C    36.8824  -22.0126
            18  C2c C    38.0950  -21.3162
            19  C2b C    39.3077  -22.0203
            20  C1a C    38.0950  -19.9158
            21  C2b C    40.5128  -21.3239
            22  C2b C    41.7253  -22.0282
            23  C2b C    42.9380  -21.3319
            24  C2c C    44.1431  -22.0359
            25  C2b C    45.3558  -21.3396
            26  C1a C    44.1431  -23.4365
            27  C2b C    46.5684  -22.0439
            28  C2b C    47.7811  -21.3475
            29  C2c C    48.9939  -22.0516
            30  C2b C    50.1987  -21.3552
            31  C1a C    48.9939  -23.4522
            32  C2b C    51.4114  -22.0595
            33  C2y C    52.6242  -21.3632
            34  C1z C    53.8369  -22.0672
            35  C2y C    52.6242  -19.9626
            36  C1x C    55.0497  -21.3632
            37  C1a C    54.5253  -23.2723
            38  C1a C    53.1250  -23.2723
            39  C1x C    53.8369  -19.2662
            40  C1a C    51.4114  -19.2585
            41  C1y C    55.0497  -19.9626
            42  O1a O    56.2441  -19.2706
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
            43   41  42 1 #Up


entry: C15966
name: --- - 3-Hydroxyechinenone
formula: C40H54O2
kcf:
ATOM        42
            1   C2y C    29.6218  -21.9969
            2   C1z C    28.4168  -21.2928
            3   C2y C    29.6218  -23.3973
            4   C2b C    30.8343  -21.2928
            5   C1x C    27.1963  -21.9969
            6   C1a C    27.6971  -20.0721
            7   C1a C    29.0975  -20.0721
            8   C5x C    28.4168  -24.0936
            9   C1a C    30.8423  -24.0936
            10  C2b C    32.0314  -22.0046
            11  C1y C    27.1963  -23.3973
            12  O5x O    28.4168  -25.4943
            13  C2c C    33.2442  -21.3006
            14  C2b C    34.4569  -22.0046
            15  C1a C    33.2521  -19.9002
            16  C2b C    35.6697  -21.3085
            17  C2b C    36.8824  -22.0126
            18  C2c C    38.0950  -21.3162
            19  C2b C    39.3077  -22.0203
            20  C1a C    38.0950  -19.9158
            21  C2b C    40.5128  -21.3239
            22  C2b C    41.7253  -22.0282
            23  C2b C    42.9380  -21.3319
            24  C2c C    44.1431  -22.0359
            25  C2b C    45.3558  -21.3396
            26  C1a C    44.1431  -23.4365
            27  C2b C    46.5684  -22.0439
            28  C2b C    47.7811  -21.3475
            29  C2c C    48.9939  -22.0516
            30  C2b C    50.1987  -21.3552
            31  C1a C    48.9939  -23.4522
            32  C2b C    51.4114  -22.0595
            33  C2y C    52.6242  -21.3632
            34  C1z C    53.8369  -22.0672
            35  C2y C    52.6242  -19.9626
            36  C1x C    55.0497  -21.3632
            37  C1a C    54.5253  -23.2723
            38  C1a C    53.1250  -23.2723
            39  C1x C    53.8369  -19.2662
            40  C1a C    51.4114  -19.2585
            41  C1x C    55.0497  -19.9626
            42  O1a O    26.0184  -24.0814
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
            43   11  42 1 #Up


entry: C15967
name: --- - Phoenicoxanthin - Adonirubin
formula: C40H52O3
kcf:
ATOM        43
            1   C2y C    29.6218  -21.9969
            2   C1z C    28.4168  -21.2928
            3   C2y C    29.6218  -23.3973
            4   C2b C    30.8343  -21.2928
            5   C1x C    27.1963  -21.9969
            6   C1a C    27.6971  -20.0721
            7   C1a C    29.0975  -20.0721
            8   C5x C    28.4168  -24.0936
            9   C1a C    30.8423  -24.0936
            10  C2b C    32.0314  -22.0046
            11  C1y C    27.1963  -23.3973
            12  O5x O    28.4168  -25.4943
            13  C2c C    33.2442  -21.3006
            14  C2b C    34.4569  -22.0046
            15  C1a C    33.2521  -19.9002
            16  C2b C    35.6697  -21.3085
            17  C2b C    36.8824  -22.0126
            18  C2c C    38.0950  -21.3162
            19  C2b C    39.3077  -22.0203
            20  C1a C    38.0950  -19.9158
            21  C2b C    40.5128  -21.3239
            22  C2b C    41.7253  -22.0282
            23  C2b C    42.9380  -21.3319
            24  C2c C    44.1431  -22.0359
            25  C2b C    45.3558  -21.3396
            26  C1a C    44.1431  -23.4365
            27  C2b C    46.5684  -22.0439
            28  C2b C    47.7811  -21.3475
            29  C2c C    48.9939  -22.0516
            30  C2b C    50.1987  -21.3552
            31  C1a C    48.9939  -23.4522
            32  C2b C    51.4114  -22.0595
            33  C2y C    52.6242  -21.3632
            34  C1z C    53.8369  -22.0672
            35  C2y C    52.6242  -19.9626
            36  C1x C    55.0497  -21.3632
            37  C1a C    54.5253  -23.2723
            38  C1a C    53.1250  -23.2723
            39  C5x C    53.8369  -19.2662
            40  C1a C    51.4114  -19.2585
            41  C1x C    55.0497  -19.9626
            42  O1a O    26.0184  -24.0814
            43  O5x O    53.8370  -17.8500
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
            43   11  42 1 #Up
            44   39  43 2


entry: C15968
name: --- - Adonixanthin - 4-Ketozeaxanthin
formula: C40H54O3
kcf:
ATOM        43
            1   C2y C    29.6218  -21.9969
            2   C1z C    28.4168  -21.2928
            3   C2y C    29.6218  -23.3973
            4   C2b C    30.8343  -21.2928
            5   C1x C    27.1963  -21.9969
            6   C1a C    27.6971  -20.0721
            7   C1a C    29.0975  -20.0721
            8   C5x C    28.4168  -24.0936
            9   C1a C    30.8423  -24.0936
            10  C2b C    32.0314  -22.0046
            11  C1y C    27.1963  -23.3973
            12  O5x O    28.4168  -25.4943
            13  C2c C    33.2442  -21.3006
            14  C2b C    34.4569  -22.0046
            15  C1a C    33.2521  -19.9002
            16  C2b C    35.6697  -21.3085
            17  C2b C    36.8824  -22.0126
            18  C2c C    38.0950  -21.3162
            19  C2b C    39.3077  -22.0203
            20  C1a C    38.0950  -19.9158
            21  C2b C    40.5128  -21.3239
            22  C2b C    41.7253  -22.0282
            23  C2b C    42.9380  -21.3319
            24  C2c C    44.1431  -22.0359
            25  C2b C    45.3558  -21.3396
            26  C1a C    44.1431  -23.4365
            27  C2b C    46.5684  -22.0439
            28  C2b C    47.7811  -21.3475
            29  C2c C    48.9939  -22.0516
            30  C2b C    50.1987  -21.3552
            31  C1a C    48.9939  -23.4522
            32  C2b C    51.4114  -22.0595
            33  C2y C    52.6242  -21.3632
            34  C1z C    53.8369  -22.0672
            35  C2y C    52.6242  -19.9626
            36  C1x C    55.0497  -21.3632
            37  C1a C    54.5253  -23.2723
            38  C1a C    53.1250  -23.2723
            39  C1x C    53.8369  -19.2662
            40  C1a C    51.4114  -19.2585
            41  C1y C    55.0497  -19.9626
            42  O1a O    26.0184  -24.0814
            43  O1a O    56.2441  -19.2706
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
            43   11  42 1 #Up
            44   41  43 1 #Up


# drugs

entry: D00001
formula: H2O
activity: Pharmaceutic aid [solvent]
remark: Same as: C00001 Therapeutic category: 7131
comment: Component of Absorptive ointment [DR:D05354], Tham Set (TN)
kcf: ATOM 1 1 O0 O 22.1250 -16.2017 BOND 0
name:
--- 
- Water (JP15/USP)
- Water, purified (JAN/USP)
- Purified water (JP15)
- Sterile purified water (JP15)
- Water for injection (JP15)
- Sterile water (TN)


entry: D00002
name: --- - Nadide (JAN/USAN)
formula: C21H28N7O14P2
activity: Antagonist [to alcohol and narcotics]
remark: Same as: C00003 Therapeutic category: 3132
kcf:
ATOM        44
            1   N4y N    31.6790  -15.7532
            2   C8y C    30.4168  -15.3568
            3   C1y C    30.0253  -17.9031
            4   C8x C    32.5103  -14.6740
            5   C8y C    30.4046  -14.0339
            6   N5x N    29.2583  -16.0337
            7   O2x O    28.9280  -17.1106
            8   C1y C    29.6231  -19.1469
            9   N5x N    31.6607  -13.6193
            10  C8y C    29.2461  -13.3631
            11  C8x C    28.0939  -15.3875
            12  C1y C    27.8550  -17.8787
            13  C1y C    28.2756  -19.1469
            14  O1a O    30.4095  -20.2201
            15  N5x N    28.0878  -14.0400
            16  N1a N    29.2402  -12.0402
            17  C1b C    26.6050  -17.4887
            18  O1a O    27.5136  -20.2201
            19  O2b O    25.5379  -17.4399
            20  P1b P    24.1053  -17.4336
            21  O2c O    22.3127  -17.4399
            22  O1c O    24.1053  -18.9824
            23  O3b O    24.1053  -15.9522
            24  P1b P    20.6542  -17.4336
            25  O2b O    19.2275  -17.4458
            26  O1c O    20.6605  -18.9153
            27  O3b O    20.6542  -15.9460
            28  C1b C    17.8436  -17.4278
            29  C1y C    16.6060  -17.8605
            30  O2x O    15.5022  -17.1289
            31  C1y C    16.2583  -19.2140
            32  C1y C    14.4354  -17.9581
            33  C1y C    14.8866  -19.2446
            34  O1a O    17.0450  -20.2590
            35  N5y N    13.1245  -16.6776 #+
            36  O1a O    14.1366  -20.3566
            37  C8x C    14.1427  -15.9278
            38  C8x C    11.8564  -15.9826
            39  C8y C    14.1488  -14.5925
            40  C8x C    11.8380  -14.7327
            41  C8x C    12.9599  -14.0011
            42  C5a C    15.2525  -13.8609
            43  N1a N    15.2525  -12.6841
            44  O5a O    16.4414  -14.4584
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 2


entry: D00003
name: --- - Oxygen (JP15/USP)
formula: O2
activity: Gas, medicinal
remark: Same as: C00007 Therapeutic category: 7990
comment: Component of Anesoxyn (TN)
kcf:
ATOM        2
            1   O0  O    24.4255  -17.2137
            2   O0  O    26.1055  -17.2137
BOND        1
            1     1   2 2


entry: D00005
name: --- - Flavin adenine dinucleotide (JAN) - Adeflavin (TN)
formula: C27H33N9O15P2
remark: Same as: C00016 Therapeutic category: 1319 3131
comment: Component of Adelavin (TN)
kcf:
ATOM        53
            1   N4x N     5.3900   -8.0500
            2   C8y C     5.3900   -9.4500
            3   N5x N     6.6024  -10.1500
            4   C8y C     7.8149   -9.4500
            5   C8y C     7.8149   -8.0500
            6   C8y C     6.6024   -7.3500
            7   N4y N     9.0273  -10.1500
            8   C8y C    10.2397   -9.4500
            9   C8y C    10.2397   -8.0500
            10  N5x N     9.0273   -7.3500
            11  C8x C    11.4522  -10.1500
            12  C8y C    12.6646   -9.4500
            13  C8y C    12.6646   -8.0500
            14  C8x C    11.4522   -7.3500
            15  O5x O     6.6024   -5.9502
            16  O5x O     4.1776  -10.1500
            17  C1a C    13.8811   -7.3477
            18  C1a C    13.8811  -10.1523
            19  C1b C     9.0273  -12.4600
            20  C1c C    10.2418  -13.1612
            21  C1c C    11.4383  -12.4702
            22  C1c C    12.6251  -13.1554
            23  C1b C    13.8166  -12.4672
            24  O2b O    15.0060  -13.1539
            25  O1a O    10.2418  -14.5598
            26  O1a O    12.6253  -14.5598
            27  O1a O    11.4384  -11.0603
            28  P1b P    16.4060  -13.1539
            29  O2c O    17.8060  -13.1539
            30  O3b O    16.4060  -11.7539
            31  O1c O    16.4060  -14.5539
            32  P1b P    19.2060  -13.1539
            33  O2b O    20.6060  -13.1539
            34  O3b O    19.2059  -11.7602
            35  O1c O    19.2061  -14.5598
            36  C1y C    23.0309  -13.1539
            37  C1b C    21.8184  -12.4539
            38  C1y C    23.4423  -14.4920
            39  C1y C    24.8422  -14.5139
            40  C1y C    25.2956  -13.1894
            41  O2x O    24.1761  -12.3488
            42  O1a O    22.6054  -15.6065
            43  O1a O    25.6386  -15.6468
            44  N5x N    23.1000   -9.1000
            45  C8x C    23.1000  -10.5000
            46  N5x N    24.3124  -11.2000
            47  C8y C    25.5249  -10.5000
            48  C8y C    25.5249   -9.1000
            49  C8y C    24.3124   -8.4000
            50  N4y N    26.8564  -10.9326
            51  C8x C    27.6793   -9.8000
            52  N5x N    26.8564   -8.6674
            53  N1a N    24.3124   -7.0002
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    6  15 2
            18    2  16 2
            19   13  17 1
            20   12  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1 #Up
            28   22  26 1 #Up
            29   21  27 1 #Down
            30   24  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 1
            34   29  32 1
            35   32  33 1
            36   32  34 2
            37   32  35 1
            38   36  37 1 #Up
            39   33  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   36  41 1
            45   38  42 1 #Down
            46   39  43 1 #Down
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   40  50 1 #Up
            58   49  53 1


entry: D00006
name: --- - Pyridoxal phosphate (JAN) - Hipyridoxin (TN)
formula: C8H10NO6P
remark: Same as: C00018 Therapeutic category: 3134
comment: Component of Ribomin S (TN), Vitadan (TN), Vitaneurin (TN)
kcf:
ATOM        16
            1   C8y C    21.3604  -16.5137
            2   C8y C    20.1343  -15.8139
            3   C8x C    21.3604  -17.9260
            4   C1b C    22.5672  -15.8073
            5   C8y C    18.9274  -16.5137
            6   C4a C    20.1278  -14.4208
            7   N5x N    20.1343  -18.6384
            8   O2b O    23.7741  -16.5072
            9   C8y C    18.9274  -17.9260
            10  O1a O    17.7141  -15.8139
            11  O4a O    21.3347  -13.7146
            12  P1b P    25.1544  -16.5263
            13  C1a C    17.7141  -18.6192
            14  O1c O    26.5475  -16.5263
            15  O1c O    25.1480  -17.9260
            16  O3b O    25.1544  -15.1334
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2


entry: D00008
name: --- - Oxydol (JP15) - Hydrogen peroxide (USP) - Oxyfull (TN)
formula: H2O2
activity: Anti-infective, topical
remark: Same as: C00027 Therapeutic category: 2614
kcf:
ATOM        2
            1   O1a O    18.3400   -7.5600
            2   O1a O    19.8800   -7.5600
BOND        1
            1     1   2 1


entry: D00010
formula: C2H4O2
activity: Pharmaceutic aid [acidifying agent]
remark: Same as: C00033 Therapeutic category: 2661 7149 7190
comment: Component of Acetasol (TN), Tham Set (TN)
name:
--- 
- Acetic acid (JP15/NF)
- Glacial acetic acid (JP15)
- Acetic acid, glacial (USP)
- Acetasol (TN)

kcf:
ATOM        4
            1   C6a C    24.5700  -15.7500
            2   C1a C    25.7840  -16.4527
            3   O6a O    23.3619  -16.4527
            4   O6a O    24.5700  -14.3503
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: D00011
name: --- - Glycine (JP15/USP)
formula: C2H5NO2
remark: Same as: C00037 Therapeutic category: 2341
comment: Component of Glycyron (TN), Paraprost (TN), Stronger neo minophagen C (TN)
kcf:
ATOM        5
            1   O6a O    23.7309  -18.2709
            2   C6a C    24.9434  -17.5708
            3   C1b C    26.1560  -18.2709
            4   O6a O    24.9434  -16.1709
            5   N1a N    27.3867  -17.5601
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1


entry: D00012
name: --- - L-Alanine (JAN) - Alanine (USP)
formula: C3H7NO2
activity: Amino acid
remark: Same as: C00041
comment: Component of Paraprost (TN)
kcf:
ATOM        6
            1   O6a O     4.6200  -11.8300
            2   C6a C     5.8324  -11.1300
            3   C1c C     7.0449  -11.8300
            4   C1a C     8.2573  -11.1300
            5   O6a O     5.8324   -9.7302
            6   N1a N     7.0449  -13.2298
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Down


entry: D00013
name: --- - L-Aspartic acid (JP15) - Aspartic acid (USP)
formula: C4H7NO4
activity: Amino acid
remark: Same as: C00049
kcf:
ATOM        9
            1   C1c C    22.6266  -16.4325
            2   C1b C    23.8886  -15.8191
            3   C6a C    21.3996  -15.7840
            4   N1a N    22.6149  -17.9518
            5   C6a C    25.0282  -16.6137
            6   O6a O    20.2075  -16.4969
            7   O6a O    21.4230  -14.4049
            8   O6a O    26.3254  -16.0003
            9   O6a O    25.0806  -17.9108
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: D00014
name: --- - Glutathione (Reduced type) (JP15) - Tathion (TN)
formula: C10H17N3O6S
remark: Same as: C00051 Therapeutic category: 1319 3922
kcf:
ATOM        20
            1   O6a O     9.3800   -7.8400
            2   C6a C    10.5924   -7.1400
            3   C1c C    11.8049   -7.8400
            4   C1b C    13.0173   -7.1400
            5   C1b C    14.2297   -7.8400
            6   C5a C    15.4422   -7.1400
            7   N1b N    16.6546   -7.8400
            8   C1c C    17.8670   -7.1400
            9   C5a C    19.0795   -7.8400
            10  N1b N    20.2919   -7.1400
            11  C1b C    21.5044   -7.8400
            12  C6a C    22.7168   -7.1400
            13  O6a O    23.9292   -7.8400
            14  O6a O    10.5924   -5.7402
            15  N1a N    11.8049   -9.2398
            16  O5a O    15.4422   -5.7403
            17  C1b C    17.8670   -5.7401
            18  S1a S    19.0667   -5.0474
            19  O5a O    19.0795   -9.2397
            20  O6a O    22.7168   -5.7404
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2


entry: D00017
name: --- - Formalin (JP15) - Formalin water (JP15) - Formaldehyde (USP)
formula: CH2O
activity: Disinfectant
remark: Same as: C00067 Therapeutic category: 2619 2730 7321
comment: Component of Formalin cresol (TN), Formalin-guaiacol FG (TN), Palpack V (TN)
kcf:
ATOM        2
            1   C2a C    22.4108  -16.0439
            2   O0  O    21.0101  -16.0313
BOND        1
            1     1   2 2


entry: D00018
name: --- - Ascorbic acid (JP15/USP) - Ascorbicap (TN) - Ascoltin (TN)
formula: C6H8O6
activity: Vitamin [antiscorbutic]; Acidifier [urinary]
remark: Same as: C00072 Therapeutic category: 3140
comment: Component of Cinal (TN), E.A.C (TN), Ophthalm K (TN)
kcf:
ATOM        12
            1   C1y C    27.5097  -17.8669
            2   C2y C    27.9596  -19.1932
            3   O7x O    28.6491  -17.0487
            4   C2y C    29.3678  -19.1932
            5   C7x C    29.7886  -17.8843
            6   O1a O    30.2034  -20.3269
            7   O7x O    30.7761  -16.8852
            8   C1c C    26.2973  -17.1669
            9   C1b C    25.0848  -17.8669
            10  O1a O    27.1405  -20.3362
            11  O1a O    26.2970  -15.7502
            12  O1a O    23.8464  -17.1520
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     4   5 1
            8     1   8 1 #Up
            9     8   9 1
            10    2  10 1
            11    8  11 1
            12    9  12 1


entry: D00021
name: --- - L-Phenylalanine (JP15) - Phenylalanine (USP)
formula: C9H11NO2
activity: Amino acid
remark: Same as: C00079
comment: Component of Ispol (TN)
kcf:
ATOM        12
            1   C8y C    23.1700   -8.6100
            2   C8x C    23.1700  -10.0100
            3   C8x C    24.3824  -10.7100
            4   C8x C    25.5949  -10.0100
            5   C8x C    25.5949   -8.6100
            6   C8x C    24.3824   -7.9100
            7   C1b C    21.9576   -7.9100
            8   C1c C    20.7621   -8.6004
            9   C6a C    19.5747   -7.9149
            10  O6a O    18.3835   -8.6029
            11  O6a O    19.5745   -6.5102
            12  N1a N    20.7620  -10.0097
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1 #Down


entry: D00022
name: --- - L-Tyrosine (JAN) - Tyrosine (USP)
formula: C9H11NO3
activity: Amino acid
remark: Same as: C00082
comment: Component of Aminotripa (TN)
kcf:
ATOM        13
            1   C8y C    19.9500  -10.4300
            2   C8x C    19.9500  -11.8300
            3   C8x C    21.1624  -12.5300
            4   C8y C    22.3749  -11.8300
            5   C8x C    22.3749  -10.4300
            6   C8x C    21.1624   -9.7300
            7   C1b C    18.7376   -9.7300
            8   O1a O    23.6060  -12.5410
            9   C1c C    17.5421  -10.4204
            10  C6a C    16.3547   -9.7349
            11  O6a O    15.1635  -10.4229
            12  O6a O    16.3545   -8.3302
            13  N1a N    17.5420  -11.8297
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Down


entry: D00025
formula: C12H22O11
remark: Same as: C00089 G00370 Therapeutic category: 7149
comment: Component of Sorenurse (TN)
name:
--- 
- Sucrose (JP15/NF)
- White soft sugar (JP15)
- Sucrose, purified (JAN)
- Suger, invert (USP)
- Suger, compressible (NF)
- Suger, confectioner's (NF)
- Suger, spheres (NF)
- Sucrose (TN)

activity:
Pharmaceutic aid [flavor]; Pharmaceutic aid [tablet excipient]; Pharmaceutic aid [vehicle, solid carrier]; Replenisher [fluid and nutrient]

kcf:
ATOM        23
            1   C1z C    27.5095  -14.6890
            2   O2a O    26.4715  -15.6160
            3   O2x O    28.6757  -13.8492
            4   C1y C    27.9351  -15.9892
            5   C1b C    26.5299  -13.6918
            6   C1y C    25.2645  -16.3158
            7   C1y C    29.8012  -14.6656
            8   C1y C    29.3521  -15.9892
            9   O1a O    27.1130  -17.1263
            10  O1a O    25.2528  -14.2748
            11  O2x O    24.0400  -15.6160
            12  C1y C    25.2645  -17.7153
            13  C1b C    31.1365  -14.2457
            14  O1a O    30.1628  -17.1322
            15  C1y C    22.8387  -16.3217
            16  C1y C    24.0400  -18.4150
            17  O1a O    26.4656  -18.4150
            18  O1a O    31.9762  -15.3711
            19  C1y C    22.8387  -17.7153
            20  C1b C    21.6259  -15.6160
            21  O1a O    24.0400  -19.8145
            22  O1a O    21.6259  -18.4150
            23  O1a O    20.5586  -16.5258
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    7   8 1
            24   16  19 1


entry: D00026
name: --- - L-Cysteine (JAN) - Ecolan (TN)
formula: C3H7NO2S
remark: Same as: C00097 Therapeutic category: 3999
kcf:
ATOM        7
            1   C1c C    21.0841  -15.4370
            2   C6a C    19.9159  -14.6895
            3   C1b C    22.2989  -14.7361
            4   N1a N    21.1309  -16.8388
            5   O6a O    18.7011  -15.3436
            6   O6a O    19.9159  -13.2877
            7   S1a S    23.5138  -15.4838
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: D00028
name: --- - Glycerin (JP15/USP) - Concentrated glycerin (JP15) - Glycerin, concentrated (JAN)
formula: C3H8O3
activity: Pharmaceutic aid [humectant]; Pharmaceutic aid [solvent]
remark: Same as: C00116 Therapeutic category: 2357 7190
comment:
Component of Procalamine (TN) Component of Glyceol (TN) [DR:D04285], Compound iodine glycerin [DR:D04412], Dental iodine glycerin [DR:D04880], Glycerin and potash solution [DR:D04809], Neoglycerol (TN)

kcf:
ATOM        6
            1   C1c C    20.1415  -20.1600
            2   C1b C    20.1357  -18.7600
            3   C1b C    20.1357  -21.5600
            4   O1a O    18.7415  -20.1542
            5   O1a O    21.5357  -18.7600
            6   O1a O    21.5357  -21.5600
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1


entry: D00033
formula: C6H6O
activity: Pharmaceutic aid [preservative]; Antipruritic [topical]
remark: Same as: C00146 Therapeutic category: 2559 2619 2730 7322
name:
--- 
- Phenol (JP15/USP)
- Liquefied phenol (JP15)
- Phenolated water (JP15)
- Phenol for disinfection (JP15)
- Phenolated water for disinfection (JP15)
- Phenol, liquefied (USP)

comment:
Component of Camphenic (TN), Compound iodine glycerin [DR:D04412], Neotriozinc (TN), Phenol and zinc oxide liniment (TN), Phenol with thymol (TN)

kcf:
ATOM        7
            1   C8y C    24.5637  -18.4566
            2   C8x C    23.3622  -19.1533
            3   C8x C    25.7843  -19.1533
            4   O1a O    24.5637  -17.0698
            5   C8x C    23.3622  -20.5592
            6   C8x C    25.7843  -20.5592
            7   C8x C    24.5637  -21.2686
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1


entry: D00034
name: --- - Adenine (JAN/USP) - Leucon (TN)
formula: C5H5N5
activity: Vitamin
remark: Same as: C00147 Therapeutic category: 4191
kcf:
ATOM        10
            1   C8y C    24.4301  -15.4002
            2   C8y C    24.4301  -16.8002
            3   N5x N    25.6426  -17.5002
            4   C8x C    26.8551  -16.8002
            5   N5x N    26.8551  -15.4002
            6   C8y C    25.6426  -14.7002
            7   N5x N    23.0986  -14.9676
            8   C8x C    22.2757  -16.1002
            9   N4x N    23.0986  -17.2328
            10  N1a N    25.6426  -13.3004
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1


entry: D00040
name: --- - Cholesterol (JP15/NF) - Cholesterol (TN)
formula: C27H46O
activity: Pharmaceutic aid [emulsifying agent]
remark: Same as: C00187 Therapeutic category: 7119
comment: Component of Hydrophilic petrolatum [DR:D05332]
kcf:
ATOM        28
            1   C1y C    26.9492  -18.8344
            2   C1y C    25.7801  -19.5091
            3   C1z C    26.9492  -17.4851
            4   C1x C    29.2871  -18.8344
            5   C1y C    24.6170  -18.8344
            6   C1x C    25.7743  -20.8584
            7   C1y C    28.1298  -16.8105
            8   C1x C    25.7801  -16.8105
            9   C1a C    26.9432  -16.1359
            10  C1x C    29.2871  -17.4851
            11  C1z C    23.4364  -19.5091
            12  C1x C    24.6170  -17.4851
            13  C2x C    24.6170  -21.5331
            14  C1c C    28.1298  -15.4613
            15  C2y C    23.4364  -20.8584
            16  C1x C    22.2733  -18.8344
            17  C1a C    23.4247  -18.1598
            18  C1b C    29.3221  -14.7749
            19  C1a C    26.9316  -14.7693
            20  C1x C    22.2733  -21.5331
            21  C1x C    21.1042  -19.5091
            22  C1b C    30.5143  -15.4669
            23  C1y C    21.1042  -20.8584
            24  C1b C    31.7066  -14.7749
            25  O1a O    19.9236  -21.5331
            26  C1c C    32.9046  -15.4669
            27  C1a C    34.0969  -14.7807
            28  C1a C    32.8988  -17.1242
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1


entry: D00041
name: --- - L-Threonine (JP15) - Threonine (USP)
formula: C4H9NO3
activity: Amino acid
remark: Same as: C00188
kcf:
ATOM        8
            1   O6a O    15.3300   -9.7300
            2   C6a C    16.5424   -9.0300
            3   C1c C    17.7549   -9.7300
            4   C1c C    18.9673   -9.0300
            5   C1a C    20.1797   -9.7300
            6   O6a O    16.5424   -7.6302
            7   N1a N    17.7549  -11.1298
            8   O1a O    18.9673   -7.6300
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     4   8 1 #Down


entry: D00042
name: --- - Cobamamide (JAN) - Calomide (TN)
formula: C72H104CoN18O17P
remark: Same as: C00194 Therapeutic category: 3136
kcf:
ATOM        109
            1   Z   Co   19.6966  -14.5047 #3+
            2   N1y N    18.3676  -13.2435
            3   N1y N    18.3676  -15.9012 #-
            4   N1y N    21.0704  -13.2885
            5   N1y N    21.0404  -15.8711
            6   N4y N    21.8104  -24.6282
            7   C1z C    17.1441  -13.4385
            8   C2y C    18.5854  -12.0273
            9   C1y C    17.1441  -15.7209
            10  C2y C    18.5703  -17.1248
            11  C2y C    20.8076  -12.0647
            12  C2y C    22.3166  -13.4011
            13  C2y C    20.8227  -17.0797
            14  C2y C    22.2866  -15.7059
            15  C8y C    22.9741  -24.9961
            16  C8x C    21.0971  -25.6193
            17  C1z C    16.5808  -12.3199
            18  C1a C    15.9277  -13.7690
            19  C1y C    17.4743  -11.4490
            20  C2y C    19.7040  -11.6069
            21  C1y C    16.5808  -16.8245
            22  C1z C    17.4743  -17.7030
            23  C2y C    19.7040  -17.5602
            24  C1z C    21.8888  -11.4490
            25  C1y C    22.8122  -12.2674
            26  C2x C    22.7747  -14.5498
            27  C1y C    21.9038  -17.6730
            28  C1z C    22.8122  -16.8245
            29  C8y C    22.9665  -26.2199
            30  C8x C    24.0252  -24.3955
            31  N4y N    21.8104  -26.6027
            32  C1b C    13.7322  -12.3125
            33  C1a C    16.2505  -11.1113
            34  C1b C    17.4968  -10.2104
            35  C1a C    19.6966  -10.3530
            36  C1b C    15.2445  -16.9521
            37  C1b C    17.1093  -19.9142
            38  C1a C    18.3731  -20.4607
            39  C1a C    19.6966  -18.7990
            40  C1b C    21.8812  -10.1954
            41  C1a C    20.4774   -9.0964
            42  C1b C    24.0584  -12.2600
            43  C1b C    22.0314  -18.9116
            44  C1a C    24.0133  -16.5093
            45  C1a C    23.2700  -17.9956
            46  C8x C    24.0252  -26.8280
            47  C8y C    25.0838  -24.9961
            48  C1y C    16.2186  -28.7858
            49  C5a C    13.1241  -11.2389
            50  C1b C    16.4308   -9.5873
            51  C5a C    14.8090  -18.1008
            52  C1b C    15.8881  -20.2573
            53  C5a C    22.9548   -9.5723
            54  C1b C    24.6591  -11.1788
            55  C1b C    23.1575  -19.4221
            56  C8y C    25.0838  -26.2199
            57  C1a C    26.1423  -24.3955
            58  C1y C    15.8507  -27.6147
            59  O2x O    15.1599  -29.3865
            60  N1a N    11.8853  -11.2239
            61  O5a O    13.7472  -10.1727
            62  C5a C    16.4458   -8.3411
            63  N1a N    13.5854  -18.3035
            64  O5a O    15.5900  -19.0468
            65  C5a C    15.8807  -21.5036
            66  N1a N    22.9474   -8.3261
            67  O5a O    24.0360  -10.1878
            68  C5a C    25.9053  -11.1714
            69  C5a C    23.2777  -20.6533
            70  C1a C    26.1423  -26.8280
            71  C1y C    14.6195  -27.5997
            72  O1a O    16.5789  -26.6387
            73  C1y C    14.2441  -28.7558
            74  N1a N    15.3723   -7.7177
            75  O5a O    17.5268   -7.7328
            76  N1b N    14.8071  -22.1267
            77  O5a O    16.9393  -22.1343
            78  N1a N    26.5210  -10.0902
            79  O5a O    26.5358  -12.2524
            80  N1a N    22.2642  -21.3666
            81  O5a O    24.4187  -21.1715
            82  O2b O    13.9136  -26.6012
            83  C1b C    12.9903  -29.1762
            84  C1b C    14.8071  -23.4106
            85  P1b P    12.5548  -26.0006
            86  O1a O    12.7351  -30.4675
            87  C1c C    13.6885  -24.0561
            88  O2b O    13.6959  -25.3400
            89  O0  O    11.4138  -25.3400 #-
            90  O3b O    11.6239  -26.9315
            91  C1a C    12.5849  -23.4106
            92  C1y C    27.2873  -15.5401
            93  O2x O    28.3082  -14.7968
            94  C1y C    27.6850  -16.7413
            95  C1y C    29.3593  -15.5852
            96  C1y C    28.9613  -16.7413
            97  O1a O    27.2722  -17.9574
            98  N4y N    30.5454  -15.2022
            99  O1a O    29.5696  -17.7924
            100 C8y C    31.5291  -15.8854
            101 C8x C    30.9885  -13.9109
            102 C8y C    32.6702  -15.0446
            103 N5x N    31.6491  -17.1993
            104 N5x N    32.3249  -13.9185
            105 C8y C    33.8339  -15.5625
            106 C8x C    32.8803  -17.7397
            107 N5x N    33.9839  -16.9289
            108 N1a N    34.8548  -14.7968
            109 C1c C    25.9659  -14.4856 #-
BOND        123
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14    6  15 1
            15    6  16 2
            16    7  17 1
            17    7  18 1 #Down
            18    8  19 1
            19    8  20 1
            20    9  21 1
            21   10  22 1
            22   10  23 2
            23   11  24 1
            24   12  25 1
            25   12  26 1
            26   13  27 1
            27   14  28 1
            28   15  29 2
            29   15  30 1
            30   16  31 1
            31   17  32 1 #Up
            32   17  33 1 #Down
            33   19  34 1 #Down
            34   20  35 1
            35   21  36 1 #Up
            36   22  37 1 #Down
            37   22  38 1 #Up
            38   23  39 1
            39   24  40 1 #Up
            40   24  41 1 #Down
            41   25  42 1 #Down
            42   27  43 1 #Down
            43   28  44 1
            44   28  45 1
            45   29  46 1
            46   30  47 2
            47   31  48 1
            48   32  49 1
            49   34  50 1
            50   36  51 1
            51   37  52 1
            52   40  53 1
            53   42  54 1
            54   43  55 1
            55   46  56 2
            56   47  57 1
            57   48  58 1
            58   48  59 1 #Up
            59   49  60 1
            60   49  61 2
            61   50  62 1
            62   51  63 1
            63   51  64 2
            64   52  65 1
            65   53  66 1
            66   53  67 2
            67   54  68 1
            68   55  69 1
            69   56  70 1
            70   58  71 1
            71   58  72 1
            72   73  59 1 #Up
            73   62  74 1
            74   62  75 2
            75   65  76 1
            76   65  77 2
            77   68  78 1
            78   68  79 2
            79   69  80 1
            80   69  81 2
            81   71  82 1
            82   73  83 1
            83   76  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   85  88 1
            88   85  89 1
            89   85  90 2
            90   87  91 1
            91    7   9 1
            92   11  20 2
            93   13  23 1
            94   14  26 2
            95   17  19 1
            96   21  22 1
            97   24  25 1
            98   27  28 1
            99   29  31 1
            100  47  56 1
            101  71  73 1
            102  87  88 1
            103  92  93 1
            104  92  94 1
            105  93  95 1
            106  94  96 1
            107  94  97 1 #Down
            108  95  98 1 #Up
            109  96  99 1 #Down
            110  98 100 1
            111  98 101 1
            112 100 102 2
            113 100 103 1
            114 101 104 2
            115 102 105 1
            116 103 106 2
            117 105 107 2
            118 105 108 1
            119  95  96 1
            120 102 104 1
            121 106 107 1
            122  92 109 1 #Up
            123   1 109 1


entry: D00043
name: --- - Isoflurophate (USP) - Floropryl (TN)
formula: C6H14FO3P
activity: Cholinergic [ophthalmic]
remark: Same as: C00202 Therapeutic category: 1312
kcf:
ATOM        11
            1   P1b P    23.2694  -15.1480
            2   O2b O    21.8252  -15.1480
            3   O2b O    23.2694  -16.5348
            4   O3b O    23.2183  -13.7549
            5   X   F    24.6114  -15.1545
            6   C1c C    20.3425  -15.1352
            7   C1c C    23.2694  -17.9279
            8   C1a C    19.6268  -14.0802
            9   C1a C    19.6715  -16.3495
            10  C1a C    22.0616  -18.6183
            11  C1a C    24.4709  -18.6183
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1


entry: D00045
name: --- - Adenosine (JAN/USP) - Adenocard (TN)
formula: C10H13N5O4
activity: Cardiac depressant [anti-arrhythmic]
remark: Same as: C00212 Therapeutic category: 7990
kcf:
ATOM        19
            1   N4y N    27.7735  -15.1762
            2   C8y C    28.7550  -16.0205
            3   C1y C    26.4808  -15.5916
            4   C8x C    28.3947  -13.8350
            5   C8y C    30.0785  -15.2503
            6   N5x N    28.7377  -17.4480
            7   O2x O    25.3403  -14.7435
            8   C1y C    26.0539  -16.8432
            9   N5x N    29.8363  -13.9950
            10  C8y C    31.2648  -15.9301
            11  C8x C    29.9894  -18.1759
            12  C1y C    24.2407  -15.5331
            13  C1y C    24.6677  -16.8432
            14  O1a O    26.4632  -18.1767
            15  N5x N    31.2695  -17.4246
            16  N1a N    32.4508  -15.2334
            17  C1b C    22.9364  -15.1236
            18  O1a O    24.2231  -18.1709
            19  O1a O    21.8253  -15.9600
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: D00047
name: --- - Taurine (JP15/USP) - Aminoethylsulfonic acid (JAN) - Taurine (TN)
formula: C2H7NO3S
remark: Same as: C00245 Therapeutic category: 3919
kcf:
ATOM        7
            1   C1b C    26.2740  -17.4876
            2   S4a S    27.4853  -16.7889
            3   C1b C    25.0570  -16.7889
            4   O1d O    28.6964  -17.4876
            5   N1a N    23.8459  -17.4876
            6   O3c O    28.6152  -15.9389
            7   O3c O    26.2729  -16.0889
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     2   6 2
            6     2   7 2


entry: D00048
name: --- - Thioctic acid amide (JAN)
formula: C8H15NOS2
remark: Same as: C00248 Therapeutic category: 3999
kcf:
ATOM        12
            1   C1y C    19.6717  -15.8926
            2   C1x C    18.5330  -15.0755
            3   S3x S    19.2407  -17.2307
            4   C1b C    20.9972  -15.4550
            5   C1x C    17.4070  -15.8926
            6   S3x S    17.8317  -17.2307
            7   C1b C    22.0458  -16.3880
            8   C1b C    23.3713  -15.9504
            9   C1b C    24.4201  -16.8770
            10  C5a C    25.7453  -16.4395
            11  N1a N    26.7876  -17.3724
            12  O5a O    26.0284  -15.0690
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    5   6 1


entry: D00050
name: --- - Riboflavin (JP15/USP) - Bisulase (TN)
formula: C17H20N4O6
activity: Vitamin [enzyme co-factor]
remark: Same as: C00255 Therapeutic category: 3131
comment: Component of Bifuroxin (TN), Neurovitan (TN), Pancal (TN), Vitadan (TN), Vitaneurin-capsule (TN)
kcf:
ATOM        27
            1   C8y C    11.0600  -11.3400
            2   C8y C    11.0600   -9.9400
            3   C8x C     9.8700   -9.2400
            4   C8y C     8.6100   -9.9400
            5   C8y C     8.6100  -11.3400
            6   C8x C     9.8700  -12.0400
            7   N5x N    12.2724  -12.0400
            8   C8y C    13.4849  -11.3400
            9   C8y C    13.4849   -9.9400
            10  N4y N    12.2724   -9.2400
            11  C8y C    14.6973  -12.0400
            12  N4x N    15.9097  -11.3400
            13  C8y C    15.9097   -9.9400
            14  N5x N    14.6973   -9.2400
            15  C1b C    12.2724   -7.8402
            16  C1c C    11.0432   -7.1303
            17  C1c C    11.0434   -5.7401
            18  O1a O     9.8392   -7.8254
            19  O1a O    12.2684   -5.0330
            20  C1c C     9.8435   -5.0470
            21  O1a O     8.6540   -5.7337
            22  C1b C     9.8436   -3.6402
            23  O1a O     8.6510   -2.9515
            24  C1a C     7.4034   -9.2300
            25  C1a C     7.4034  -12.0500
            26  O5x O    14.6973  -13.4400
            27  O5x O    17.1073   -9.2485
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Up
            21   17  19 1 #Down
            22   17  20 1
            23   20  21 1 #Up
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2


entry: D00051
name: --- - Androstenedione (JAN)
formula: C19H26O2
remark: Same as: C00280
comment: Component of Metharmon-F (TN)
kcf:
ATOM        21
            1   C1x C     6.8600  -12.0400
            2   C5x C     6.8600  -13.4400
            3   C2x C     8.0724  -14.1400
            4   C2y C     9.2849  -13.4400
            5   C1z C     9.2849  -12.0400
            6   C1x C     8.0724  -11.3400
            7   C1x C    10.4973  -14.1400
            8   C1x C    11.7097  -13.4400
            9   C1y C    11.7097  -12.0400
            10  C1y C    10.4973  -11.3400
            11  C1y C    12.9222  -11.3400
            12  C1z C    12.9222   -9.9400
            13  C1x C    11.7097   -9.2400
            14  C1x C    10.4973   -9.9400
            15  C1x C    15.3470  -11.3400
            16  C1x C    15.3470   -9.9400
            17  C5x C    14.1346   -9.2400
            18  O5x O     5.6476  -14.1400
            19  O5x O    14.1346   -7.8400
            20  C1a C     9.2849  -10.6400
            21  C1a C    12.9222   -8.5400
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up


entry: D00052
name: --- - Edetic acid (NF) - Versene acid (TN) - EDTA
formula: C10H16N2O8
activity: Pharmaceutic aid [chelating agent]
remark: Same as: C00284
kcf:
ATOM        20
            1   N1c N    20.2973  -16.5178
            2   C1b C    21.5147  -15.8222
            3   C1b C    19.0867  -15.8222
            4   C1b C    20.2973  -17.9217
            5   C1b C    22.7253  -16.5178
            6   C6a C    19.0867  -14.4183
            7   C6a C    19.0867  -18.6238
            8   N1c N    23.9427  -15.8222
            9   O6a O    17.8759  -13.7162
            10  O6a O    20.2973  -13.7162
            11  O6a O    19.0867  -20.2313
            12  O6a O    17.8759  -17.9217
            13  C1b C    25.1533  -16.5178
            14  C1b C    23.9427  -14.4183
            15  C6a C    25.1533  -17.9217
            16  C6a C    25.1533  -13.7162
            17  O6a O    26.3641  -18.6238
            18  O6a O    23.9427  -18.6238
            19  O6a O    26.3641  -14.4183
            20  O6a O    25.1533  -12.3187
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2


entry: D00054
name: --- - Inosine (JAN) - Inotin (TN)
formula: C10H12N4O5
remark: Same as: C00294 Therapeutic category: 4199
kcf:
ATOM        19
            1   N4y N    24.4490  -15.9187
            2   C8y C    23.1488  -15.5062
            3   C1y C    23.5677  -17.8251
            4   C8x C    25.2553  -14.8248
            5   C8y C    23.1488  -14.1311
            6   N5x N    21.9550  -16.2000
            7   O2x O    22.4612  -17.0313
            8   C1y C    23.1488  -19.1253
            9   N5x N    24.4552  -13.7060
            10  C8y C    21.9550  -13.4497
            11  C8x C    20.7798  -15.5062
            12  C1y C    21.3675  -17.8251
            13  C1y C    21.7800  -19.1253
            14  O1a O    23.9489  -20.2254
            15  N4x N    20.7798  -14.1311
            16  O5x O    21.9488  -12.0933
            17  C1b C    20.0798  -17.4000
            18  O1a O    20.9799  -20.2190
            19  O1a O    19.0672  -18.3063
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: D00055
name: --- - Orotic acid (JAN)
formula: C5H4N2O4
remark: Same as: C00295
kcf:
ATOM        11
            1   C8y C    25.0601  -16.6614
            2   C8x C    23.8493  -17.3598
            3   N4x N    26.2774  -17.3598
            4   C6a C    25.0538  -15.2711
            5   C8y C    23.8493  -18.7691
            6   C8y C    26.2774  -18.7691
            7   O6a O    26.2581  -14.5729
            8   O6a O    23.8428  -14.5792
            9   N4x N    25.0601  -19.4803
            10  O5x O    22.6384  -19.4609
            11  O5x O    27.4881  -19.4609
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1


entry: D00057
name: --- - Citicoline (JAN) - Nicholin (TN)
formula: C14H26N4O11P2
remark: Same as: C00307 Therapeutic category: 1190 2190 2399
kcf:
ATOM        31
            1   C1y C    29.3576  -22.1294
            2   C1y C    30.7274  -22.1294
            3   C1y C    31.1507  -20.8265
            4   O2x O    30.0425  -20.0214
            5   C1y C    28.9343  -20.8265
            6   N4y N    32.3371  -18.7717
            7   C1b C    27.7479  -20.1416
            8   O2b O    26.5616  -20.8265
            9   O1a O    28.5524  -23.2376
            10  O1a O    31.5326  -23.2376
            11  C8x C    33.5234  -18.0868
            12  C8x C    33.5234  -16.7169
            13  C8y C    32.3371  -16.0320
            14  N5x N    31.1508  -16.7169
            15  C8y C    31.1508  -18.0868
            16  O5x O    29.9545  -18.7775
            17  N1a N    32.3371  -14.6640
            18  P1b P    25.1917  -20.8265
            19  O2c O    23.8218  -20.8265
            20  P1b P    22.4520  -20.8265
            21  O2b O    21.0821  -20.8265
            22  O3b O    25.1917  -19.4582
            23  O1c O    25.1917  -22.1978
            24  O3b O    22.4520  -19.4582
            25  O0  O    22.4520  -22.1978 #-
            26  C1b C    19.8958  -20.1416
            27  C1b C    18.7094  -20.8265
            28  N1d N    17.5477  -20.1555 #+
            29  C1a C    16.3782  -19.4798
            30  C1a C    16.8754  -21.3198
            31  C1a C    18.2452  -18.9474
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    2  10 1 #Down
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    6  15 1
            17   15  16 2
            18   13  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 2
            24   18  23 1
            25   20  24 2
            26   20  25 1
            27   21  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 1
            32   28  31 1


entry: D00060
formula: (C12H20O11)n
activity: Blood flow adjuvant; Plasma volume exteder
remark: Same as: C00372 G10502 Therapeutic category: 3312 3319 7990
name:
--- 
- Dextran (JAN)
- Dextran 40 (JP15/USP)
- Dextran 70 (JP15/USP)
- Dextran 75 (USAN)
- Dextran D40 (TN)
- Xeran (TN)
- Gentran (TN)

comment:
Dextran 40's weight average molecular weight is in the 35,000 to 40,000 range. Dextran 70's weight average molecular weight is in the 63,000 to 77,000 range. Dextran 75's average molecular weight is 75,000 range. Component of Dextron (TN)

kcf:
ATOM        25
            1   C1y C    24.4284  -15.4563
            2   C1y C    24.4284  -16.7994
            3   C1y C    25.5701  -17.4710
            4   C1y C    26.7789  -16.7994
            5   C1y C    26.7789  -15.4563
            6   O2x O    25.5701  -14.7847
            7   C1b C    23.2867  -14.7847
            8   O1a O    25.5701  -18.8142
            9   O1a O    23.2867  -17.4710
            10  O1a O    27.9206  -17.4710
            11  O2a O    27.9206  -14.7847
            12  C1b C    29.0623  -15.4563
            13  C1y C    30.2040  -14.7847
            14  O1a O    22.1450  -15.4563
            15  O2x O    31.3457  -15.4563
            16  C1y C    32.5545  -14.7847
            17  C1y C    32.5545  -13.4415
            18  C1y C    31.4128  -12.7699
            19  C1y C    30.2040  -13.4415
            20  O1a O    31.4293  -11.4269
            21  O1a O    29.0464  -12.7603
            22  O1a O    33.7205  -12.7746
            23  O1a O    33.7121  -15.4659
            24  Z   *    36.1487  -15.4800
            25  Z   *    20.3719  -15.4658
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   16  23 1 #Up
            25   23  24 1
            26   14  25 1


entry: D00062
name: --- - D-Mannitol (JP15) - Mannitol (USP) - Osmitrol (TN)
formula: C6H14O6
activity: Diagnostic aid [renal function determination]; Diuretic
remark: Same as: C00392 Therapeutic category: 2190
comment: Component of Mannitol S (TN)
kcf:
ATOM        12
            1   O1a O    21.5001  -19.4028
            2   C1b C    22.6912  -18.7022
            3   C1c C    23.9524  -19.4028
            4   C1c C    25.1434  -18.7022
            5   C1c C    26.3345  -19.4028
            6   C1c C    27.5957  -18.7022
            7   C1b C    28.7868  -19.4028
            8   O1a O    29.9779  -18.7022
            9   O1a O    23.9524  -20.8041
            10  O1a O    27.5957  -17.3009
            11  O1a O    25.1434  -17.3009
            12  O1a O    26.3345  -20.8041
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     6  10 1 #Down
            10    4  11 1 #Up
            11    5  12 1 #Up


entry: D00064
name: --- - l-Menthol (JP15) - Levomenthol - l-Menthol (TN)
formula: C10H20O
remark: Same as: C00400 Therapeutic category: 7149
kcf:
ATOM        11
            1   C1y C    21.5486  -17.2256
            2   C1y C    22.7671  -16.5260
            3   C1x C    20.3418  -16.5260
            4   C1c C    21.5486  -18.6364
            5   C1x C    22.7671  -15.1268
            6   O1a O    23.9797  -17.2256
            7   C1x C    20.3418  -15.1268
            8   C1a C    22.7555  -19.3244
            9   C1a C    20.3301  -19.3186
            10  C1y C    21.5486  -14.4212
            11  C1a C    21.5486  -13.0221
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: D00067
name: --- - Estrone (JAN/USP) - Estrone (TN)
formula: C18H22O2
activity: Estrogen
remark: Same as: C00468
comment: Component of Metharmon-F (TN)
kcf:
ATOM        20
            1   C1y C    24.1346  -17.3254
            2   C1y C    22.9531  -18.0207
            3   C1z C    24.1407  -15.9531
            4   C1x C    26.5099  -17.3377
            5   C1y C    21.7655  -17.3377
            6   C1x C    22.9284  -19.3746
            7   C1x C    22.9408  -15.2762
            8   C5x C    25.3346  -15.2702
            9   C1a C    24.0484  -14.4948
            10  C1x C    26.5159  -15.9654
            11  C8y C    20.5962  -18.0269
            12  C1x C    21.7531  -15.9717
            13  C1x C    21.7778  -20.0576
            14  O5x O    25.3346  -13.9285
            15  C8y C    20.5962  -19.3807
            16  C8x C    19.4209  -17.3561
            17  C8x C    19.4209  -20.0638
            18  C8x C    18.2640  -18.0269
            19  C8y C    18.2640  -19.3807
            20  O1a O    17.1010  -20.0453
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1


entry: D00068
formula: C2H6O
activity: Anti-infective, topical; Pharmaceutic aid [solvent]
remark: Same as: C00469 Therapeutic category: 2615
comment: Component of Iodine tincture [DR:D04723], Hypoethanol (TN)
name:
--- 
- Dehydrated ethanol (JP15)
- Ethanol (JP15)
- Ethanol for disinfection (JP15)
- Alcohol (USP)
- Dehydrated ethanol (TN)

kcf:
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   O1a O    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1


entry: D00069
formula: C20H30O
activity: Vitamin [anti-xerophthalmic]
remark: Same as: C00473 Therapeutic category: 2649 3111
comment: Component of Juvela (TN)
name:
--- 
- Vitamin A Oil (JP15)
- Vitamin A (USP)
- Retinol
- Vitamin A1
- Chocola A (TN)
- Alphalin (TN)

kcf:
ATOM        21
            1   C1x C    13.5100  -11.2700
            2   C1x C    13.5100  -12.6700
            3   C1x C    14.7224  -13.3700
            4   C2y C    15.9349  -12.6700
            5   C2y C    15.9349  -11.2700
            6   C1z C    14.7224  -10.5700
            7   C1a C    17.1473  -13.3700
            8   C2b C    18.3597  -11.2700
            9   C2b C    17.1473  -10.5700
            10  C2c C    19.5573  -10.5785
            11  C2b C    20.7456  -11.2645
            12  C1a C    15.9349   -9.8700
            13  C1a C    13.5100   -9.8700
            14  C2b C    21.9364  -10.5769
            15  C1a C    19.5574   -9.1703
            16  C2b C    23.1260  -11.2637
            17  C2c C    24.3161  -10.5765
            18  C2b C    25.5062  -11.2635
            19  C1b C    26.6961  -10.5763
            20  O1a O    27.8862  -11.2635
            21  C1a C    24.3162   -9.1702
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12    6  12 1
            13    6  13 1
            14   11  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1


entry: D00078
name: --- - Propylene glycol (JP15/USP) - Propylene glycol (TN)
formula: C3H8O2
activity: Pharmaceutic aid [humectant]; Pharmaceutic aid [solvent]; Pharmaceutic aid [suspending agent]
remark: Same as: C00583 Therapeutic category: 7139
kcf:
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C1b C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.2219
            5   O1a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: D00079
name: --- - Dinoprostone (JAN/USP) - Prepidil (TN)
formula: C20H32O5
activity: Oxytocic; Prostaglandin
remark: Same as: C00584 Therapeutic category: 2499
kcf:
ATOM        25
            1   C1y C    26.2804  -14.5224
            2   C1y C    26.2745  -15.8992
            3   C5x C    24.9670  -14.1058
            4   C1b C    27.6803  -12.8017
            5   C1y C    24.9902  -16.3216
            6   C2b C    27.4605  -16.9945
            7   C1x C    24.1745  -15.2223
            8   O5x O    24.5274  -12.7696
            9   C2b C    28.8604  -13.4959
            10  O1a O    24.5563  -17.6696
            11  C2b C    28.6406  -16.3177
            12  C2b C    30.2084  -13.4959
            13  C1c C    29.8150  -16.9945
            14  C1b C    31.3828  -12.8017
            15  C1b C    31.0010  -16.3177
            16  O1a O    29.8150  -18.3598
            17  C1b C    32.5513  -13.4786
            18  C1b C    32.1810  -16.9945
            19  C1b C    33.7315  -12.7961
            20  C1b C    33.3785  -16.3177
            21  C6a C    34.9058  -13.4670
            22  C1b C    34.5471  -16.9945
            23  O6a O    36.1149  -12.7555
            24  O6a O    34.9180  -14.8553
            25  C1a C    35.7388  -16.3177
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: D00080
name: --- - Chondroitin sulfate A (JAN)
formula: (C14H19NO14S)n
remark: Same as: C00634 Therapeutic category: 1319 3222
comment: Component of Blutal (TN) Component of Danaparoid sodium [DR:D03644]
kcf:
ATOM        32
            1   C1y C    28.0157  -15.0501
            2   C1y C    29.2162  -14.3566
            3   C1y C    29.2159  -12.9566
            4   O2x O    28.0033  -12.2569
            5   C1y C    26.8028  -12.9504
            6   C1y C    26.8031  -14.3504
            7   C1y C    23.7300  -17.5000
            8   C1x C    23.7300  -18.9000
            9   C1y C    24.9424  -19.6000
            10  C1y C    26.1549  -18.9000
            11  C1y C    26.1549  -17.5000
            12  O2x O    24.9424  -16.8000
            13  Z   *    19.9276  -20.7200
            14  O1a O    27.3860  -19.6110
            15  O1a O    24.9424  -20.9998
            16  C6a C    22.5176  -16.8000
            17  O2a O    28.0160  -16.8590
            18  O1a O    30.4114  -12.2657
            19  C1b C    25.5954  -12.2537
            20  O2a O    25.5962  -15.0476
            21  N1b N    30.4062  -15.0434
            22  O0  O    21.3221  -17.4904 #-
            23  O6a O    22.5175  -15.4002
            24  C5a C    30.4066  -16.4497
            25  C1a C    31.5992  -17.1381
            26  Z   *    34.3237  -14.5577
            27  S4a S    24.4026  -14.3587
            28  O5a O    29.1744  -17.1617
            29  O0  O    23.1901  -13.6587 #-
            30  O3c O    23.7136  -15.5528
            31  O3c O    25.1128  -13.1278
            32  O1a O    25.5954  -10.8537
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Up
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Down
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   20  27 1
            29   24  28 2
            30   27  29 1
            31   27  30 2
            32   27  31 2
            33   19  32 1


entry: D00081
name: --- - Dinoprost (JP15/USAN) - Prosmon (TN)
formula: C20H34O5
activity: Oxytocic; Prostaglandin
remark: Same as: C00639 Therapeutic category: 2499
kcf:
ATOM        25
            1   C1y C    26.2459  -14.3536
            2   C1y C    26.2400  -15.7232
            3   C1y C    24.9454  -13.9393
            4   C1b C    27.6327  -13.1279
            5   C1y C    24.9626  -16.1432
            6   C2b C    27.6270  -16.8801
            7   C1x C    24.1513  -15.0498
            8   O1a O    24.5023  -12.6101
            9   C2b C    28.8066  -13.8184
            10  O1a O    24.5311  -17.4840
            11  C2b C    28.8010  -16.2069
            12  C2b C    30.1531  -13.8184
            13  C1c C    29.9748  -16.8801
            14  C1b C    31.3213  -13.1279
            15  C1b C    31.1489  -16.2069
            16  O1a O    29.9748  -18.2382
            17  C1b C    32.4837  -13.8013
            18  C1b C    32.3227  -16.8801
            19  C1b C    33.6577  -13.1223
            20  C1b C    33.5138  -16.2069
            21  C6a C    34.8258  -13.7897
            22  C1b C    34.6704  -16.8801
            23  O6a O    36.0226  -13.0818
            24  O6a O    34.8373  -15.1706
            25  C1a C    35.8616  -16.2069
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: D00082
name: --- - Pyridoxamine phosphate (JAN)
formula: C8H13N2O5P. 2H2O
remark: Therapeutic category: 3134
kcf:
ATOM        18
            1   C8y C    21.8020  -18.7345
            2   C8y C    20.5813  -18.0411
            3   C8x C    21.8020  -20.1443
            4   C1b C    23.0168  -18.0354
            5   C8y C    19.3732  -18.7345
            6   C1b C    20.5753  -16.6430
            7   N5x N    20.5813  -20.8550
            8   O2b O    24.2248  -18.7286
            9   C8y C    19.3732  -20.1443
            10  O1a O    18.1642  -18.0411
            11  N1a N    21.7846  -15.9438
            12  P1b P    25.5763  -18.7460
            13  C1a C    18.1583  -20.8375
            14  O1c O    27.0211  -18.7345
            15  O1c O    25.5355  -20.1326
            16  O3b O    25.5355  -17.3421
            17  O0  O    31.3037  -18.7543
            18  O0  O    31.3037  -18.7543
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2


entry: D00084
name: --- - Dextrin (JP15/NF)
formula: (C12H20O10)n
remark: Same as: C00369 C00721 C03018 G10545 Therapeutic category: 7119
activity:
Pharmaceutic aid [suspending agent]; Pharmaceutic aid [viscosity-increasing agent]; Pharmaceutic aid [tablet binder]; Pharmaceutic aid [tablet and capsule diluent]

kcf:
ATOM        24
            1   C1y C    29.3195  -14.2393
            2   C1y C    29.3195  -12.8936
            3   O2a O    28.1581  -14.9039
            4   C1y C    30.4808  -14.9317
            5   O2x O    30.4808  -12.2236
            6   C1b C    28.1636  -12.2236
            7   C1y C    27.0079  -15.5795
            8   C1y C    31.6478  -14.2393
            9   O1a O    30.4808  -16.2662
            10  C1y C    31.6478  -12.8936
            11  O1a O    28.1636  -10.8891
            12  O2x O    25.8353  -14.9094
            13  C1y C    27.0079  -16.9362
            14  O1a O    32.8093  -14.9094
            15  O1a O    32.8036  -12.2179
            16  C1y C    24.6683  -15.5795
            17  C1y C    25.8353  -17.6120
            18  O1a O    28.1581  -17.5950
            19  Z   *    34.9479  -12.2180
            20  C1x C    24.6683  -16.9362
            21  C1b C    23.5181  -14.9094
            22  O1a O    25.8296  -18.9520
            23  Z   *    21.1381  -18.7150
            24  O1a O    23.5181  -13.5749
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1


entry: D00086
name: --- - Thioctic acid (JAN) - Thiotomin (TN)
formula: C8H14O2S2
remark: Same as: C00725 Therapeutic category: 3999
kcf:
ATOM        12
            1   C1y C    22.6292  -18.2886
            2   C1x C    21.4834  -17.6181
            3   S3x S    22.6292  -19.6171
            4   C1b C    23.7809  -17.6303
            5   C1x C    20.3437  -18.2886
            6   S3x S    20.3437  -19.6171
            7   C1b C    24.9267  -18.2946
            8   C1b C    26.0723  -17.6365
            9   C1b C    27.2242  -18.3008
            10  C6a C    28.3698  -17.6425
            11  O6a O    29.5155  -18.3128
            12  O6a O    28.3698  -16.3140
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    5   6 1


entry: D00087
name: --- - Ubenimex (JAN) - Bestatin (TN)
formula: C16H24N2O4
remark: Same as: C00732 Therapeutic category: 4299
kcf:
ATOM        22
            1   C8y C    18.3176  -16.8700
            2   C1b C    19.5102  -17.5578
            3   C8x C    17.1187  -17.5767
            4   C8x C    18.3176  -15.4881
            5   C1c C    20.6965  -16.8700
            6   C8x C    15.9261  -16.8700
            7   C8x C    17.1187  -14.8004
            8   C1c C    21.8890  -17.5514
            9   N1a N    20.6460  -15.5317
            10  C8x C    15.9261  -15.4881
            11  C5a C    23.0753  -16.8638
            12  N1b N    24.9240  -17.5262
            13  O5a O    23.0689  -15.5581
            14  C1c C    26.1923  -16.8638
            15  C1b C    27.3786  -17.5514
            16  C6a C    26.1476  -15.4945
            17  C1c C    27.3848  -18.9207
            18  O6a O    24.9613  -14.8131
            19  O6a O    27.3338  -14.8067
            20  C1a C    28.5711  -19.6086
            21  C1a C    26.1987  -19.6086
            22  O1a O    21.8931  -18.9699
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  10 2
            11   11  12 1
            12   11  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21    8  11 1
            22    8  22 1 #Up


entry: D00089
name: --- - Oxytocin (JP15/USP) - Oxytocin (TN) - Pitocin (TN) - Syntocinon (TN)
formula: C43H66N12O12S2
activity: Oxytocic
remark: Same as: C00746 Therapeutic category: 2414
kcf:
ATOM        69
            1   N1y N    16.7585  -15.8406
            2   C1y C    17.2039  -16.5112
            3   C5a C    16.2730  -15.2309
            4   C1x C    17.2612  -15.2309
            5   C5a C    16.9152  -17.2460
            6   C1x C    17.9746  -16.2971
            7   C1y C    16.4014  -14.6246
            8   O5a O    15.5245  -15.5161
            9   C1x C    18.0098  -15.5341
            10  N1b N    16.0306  -17.6630
            11  O5a O    17.4214  -17.8883
            12  N1x N    17.3648  -13.8829
            13  C1x C    15.8421  -13.8794
            14  C1c C    15.3600  -18.1057
            15  C5x C    17.9352  -13.4941
            16  S3x S    15.0569  -14.1861
            17  C5a C    14.6432  -17.7487
            18  C1b C    15.4139  -18.9040
            19  C1y C    18.5380  -12.9734
            20  O5x O    18.1203  -14.2538
            21  S3x S    14.3725  -13.1875
            22  N1b N    13.8871  -17.6596
            23  O5a O    14.4471  -18.5117
            24  C1c C    16.1307  -19.2611
            25  N1x N    18.3344  -12.1461
            26  C1b C    19.3046  -13.1661
            27  C1x C    13.7732  -12.6883
            28  C1b C    13.1102  -17.5988
            29  C1a C    16.2626  -20.0387
            30  C1a C    16.8441  -18.8826
            31  C5x C    17.9780  -11.1262
            32  C5a C    19.8398  -12.5811
            33  C1y C    14.0445  -11.9500
            34  C5a C    12.9030  -16.8143
            35  C1y C    18.4987  -10.2098
            36  O5x O    18.7376  -11.3616
            37  N1a N    19.6258  -11.8574
            38  O5a O    20.6242  -12.7525
            39  C5x C    13.6018  -11.2760
            40  N1a N    14.8393  -11.7145
            41  N1a N    13.4134  -16.2046
            42  O5a O    12.1116  -16.7536
            43  N1x N    17.5395   -9.9495
            44  C1b C    19.1444   -9.7319
            45  N1x N    14.0548  -10.4487
            46  O5x O    12.8388  -11.4721
            47  C5x C    17.1182   -9.1967
            48  C1b C    19.1085   -8.8044
            49  C1y C    14.0445   -9.6249
            50  C1y C    16.0383   -9.2754
            51  O5x O    17.4967   -8.5766
            52  C5a C    19.8432   -8.4978
            53  C1b C    13.4382   -9.1007
            54  C5x C    14.8008   -9.3611
            55  N1x N    15.4457   -9.8210
            56  C1c C    15.8559   -8.4944
            57  N1a N    19.9469   -7.7214
            58  O5a O    20.5061   -8.9936
            59  C8y C    12.7531   -9.4964
            60  O5x O    14.8255   -8.7085
            61  C1b C    15.0893   -8.2555
            62  C1a C    16.4339   -7.9523
            63  C8x C    12.7531  -10.2988
            64  C8x C    12.0612   -9.1007
            65  C1a C    14.8393   -7.5056
            66  C8x C    12.0612  -10.6945
            67  C8x C    11.3803   -9.4964
            68  C8y C    11.3837  -10.2988
            69  O1a O    10.6918  -10.6945
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   33  27 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   32  38 2
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   34  42 2
            42   35  43 1
            43   35  44 1 #Up
            44   39  45 1
            45   39  46 2
            46   43  47 1
            47   44  48 1
            48   45  49 1
            49   50  47 1 #Up
            50   47  51 2
            51   48  52 1
            52   49  53 1 #Up
            53   49  54 1
            54   50  55 1
            55   50  56 1
            56   52  57 1
            57   52  58 2
            58   53  59 1
            59   54  60 2
            60   56  61 1
            61   56  62 1 #Down
            62   59  63 1
            63   59  64 2
            64   61  65 1
            65   63  66 2
            66   64  67 1
            67   66  68 1
            68   68  69 1
            69    6   9 1
            70   54  55 1
            71   67  68 2


entry: D00091
name: --- - Vanillin (NF)
formula: C8H8O3
activity: Pharmaceutic aid [flavor]
remark: Same as: C00755 Therapeutic category: 7149
kcf:
ATOM        11
            1   C8y C    25.4479  -19.7481
            2   C8x C    25.4479  -18.3491
            3   C8y C    24.2422  -20.4445
            4   O2a O    26.6595  -20.4445
            5   C8y C    24.2422  -17.6467
            6   C8x C    23.0249  -19.7481
            7   O1a O    24.2422  -21.8493
            8   C8x C    23.0249  -18.3491
            9   C4a C    24.2422  -16.2478
            10  O4a O    23.0306  -15.5455
            11  C1a C    27.8796  -19.7351
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     9  10 2
            10    6   8 2
            11    4  11 1


entry: D00092
name: --- - Coptis rhizome (JP15) - Berberine - Coptis rhizome (TN)
formula: C20H18NO4
remark: Same as: C00757 Therapeutic category: 5100
comment: Berberine: major constituent of Coptis rhizome
kcf:
ATOM        25
            1   C8y C    21.7748  -11.2046
            2   C8y C    21.7748  -12.6055
            3   C8x C    22.9879  -13.3059
            4   C8y C    24.2011  -12.6055
            5   C8y C    24.2011  -11.2046
            6   C8x C    22.9879  -10.5042
            7   C8y C    25.4143  -13.3059
            8   N5y N    26.6274  -12.6055 #+
            9   C1x C    26.6274  -11.2046
            10  C1x C    25.4143  -10.5042
            11  C8x C    25.4143  -14.7068
            12  C8y C    26.6274  -15.4072
            13  C8y C    27.8407  -14.7068
            14  C8x C    27.8407  -13.3059
            15  C8x C    26.6274  -16.8081
            16  C8x C    27.8407  -17.5085
            17  C8y C    29.0538  -16.8081
            18  C8y C    29.0538  -15.4072
            19  O2x O    20.4424  -10.7718
            20  C1x C    19.6190  -11.9051
            21  O2x O    20.4424  -13.0384
            22  O2a O    30.2711  -14.7045
            23  C1a C    31.4693  -15.3964
            24  O2a O    30.2711  -17.5108
            25  C1a C    31.4693  -16.8189
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1


entry: D00093
name: --- - Microcrystalline cellulose (JP15) - Celluose, microcrystalline (NF) - Avicel PH (TN)
formula: (C6H10O5)n
activity: Pharmaceutic aid [tablet and capsule diluent]
remark: Same as: C00760 G10481
kcf:
ATOM        13
            1   C1y C     8.1200  -15.3300
            2   C1x C     8.1200  -16.7300
            3   C1y C     9.3324  -17.4300
            4   C1y C    10.5449  -16.7300
            5   C1y C    10.5449  -15.3300
            6   O2x O     9.3324  -14.6300
            7   C1b C     6.9076  -14.6300
            8   O1a O    11.7760  -14.6190
            9   O1a O     9.3324  -18.8298
            10  O1a O    11.7760  -17.4410
            11  Z   *     2.9876  -18.6900
            12  O1a O     5.7121  -15.3204
            13  Z   *    14.5912  -16.1547
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1


entry: D00094
name: --- - Tretinoin (JAN/USP) - Tretinoin (TN) - Retin A (TN)
formula: C20H28O2
activity: Keratolytic
remark: Same as: C00777 Therapeutic category: 4291
kcf:
ATOM        22
            1   C2y C    17.2971  -15.9107
            2   C1z C    17.2971  -17.3247
            3   C2y C    16.0693  -15.2100
            4   C2b C    18.5053  -15.2037
            5   C1x C    16.0693  -18.0382
            6   C1a C    17.9084  -18.9468
            7   C1a C    18.6339  -17.6783
            8   C1x C    14.8610  -15.9107
            9   C1a C    16.0629  -13.8088
            10  C2b C    19.7203  -15.9043
            11  C1x C    14.8610  -17.3247
            12  C2c C    20.9285  -15.1971
            13  C2b C    22.1370  -15.8978
            14  C1a C    20.9222  -13.8025
            15  C2b C    23.3454  -15.1908
            16  C2b C    24.5602  -15.8850
            17  C2c C    25.7686  -15.1845
            18  C2b C    26.9834  -15.8786
            19  C1a C    25.7621  -13.7896
            20  C6a C    28.1918  -15.1779
            21  O6a O    29.4002  -15.8786
            22  O6a O    28.1789  -13.7831
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1


entry: D00096
name: --- - D-Sorbitol (JP15) - Sorbitol (NF) - Sorbitol 3% in plastic container (TN)
formula: C6H14O6
activity: Pharmaceutic aid [flavor]; Pharmaceutic aid [tablet excipient]
remark: Same as: C00794 Therapeutic category: 2519 7990
comment: Component of Mannitol S (TN)
kcf:
ATOM        12
            1   C1b C    24.2105  -29.3356
            2   C1c C    25.4311  -30.0404
            3   O1a O    22.9898  -30.0404
            4   C1c C    26.6348  -29.3452
            5   C1c C    27.8303  -30.0354
            6   C1c C    29.0296  -29.3427
            7   C1b C    30.2273  -30.0341
            8   O1a O    31.4255  -29.3421
            9   O1a O    29.0296  -27.9262
            10  O1a O    26.6349  -27.9262
            11  O1a O    27.8305  -31.4497
            12  O1a O    25.4312  -31.4497
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     6   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    2  12 1 #Up


entry: D00098
name: --- - dl-Camphor (JP15) - Camphor (USP)
formula: C10H16O
activity: Antipruritic
remark: Same as: C00808 Therapeutic category: 2645
comment: Component of Camphenic (TN), Heet (TN), Sulfur and comphor [DR:D04811]
kcf:
ATOM        11
            1   C1z C    25.7158  -15.5316
            2   C1z C    26.4015  -14.2900
            3   C5x C    24.4226  -16.2173
            4   C1x C    27.2182  -15.7933
            5   C1y C    26.4015  -16.6882
            6   C1x C    25.1083  -17.6356
            7   C1x C    27.9495  -17.1193
            8   C1a C    24.7261  -14.5246
            9   C1a C    27.3914  -13.3001
            10  C1a C    25.4116  -13.3001
            11  O5x O    23.1056  -15.7862
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     1   8 1
            10    2   9 1
            11    2  10 1
            12    3  11 2


entry: D00099
name: --- - Cetanol (JP15) - Cetyl alcohol (NF) - Cetanol (TN)
formula: C16H34O
activity: Pharmaceutic aid [emulsifying and stiffening agent]
remark: Same as: C00823 Therapeutic category: 7121
comment: Component of Absorptive ointment [DR:D05354], Exosurf neonatal (TN)
kcf:
ATOM        17
            1   C1a C    31.7939  -16.2881
            2   C1b C    33.0096  -15.5869
            3   C1b C    34.3589  -16.2881
            4   C1b C    35.5746  -15.5869
            5   O1a O    36.7840  -16.2881
            6   C1b C    33.0096  -15.5869
            7   C1b C    34.3589  -16.2881
            8   C1b C    33.0096  -15.5869
            9   C1b C    34.3589  -16.2881
            10  C1b C    33.0096  -15.5869
            11  C1b C    34.3589  -16.2881
            12  C1b C    33.0096  -15.5869
            13  C1b C    34.3589  -16.2881
            14  C1b C    33.0096  -15.5869
            15  C1b C    34.3589  -16.2881
            16  C1b C    33.0096  -15.5869
            17  C1b C    34.3589  -16.2881
BOND        16
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17   4 1


entry: D00100
name: --- - Menatetrenone (JP15) - Vitamin K2 (TN)
formula: C31H40O2
remark: Therapeutic category: 3160
kcf:
ATOM        33
            1   C8y C    20.4910  -19.7262
            2   C8y C    20.4910  -18.3587
            3   C5x C    21.6870  -20.4036
            4   C8x C    19.3077  -20.4094
            5   C5x C    21.6755  -17.6511
            6   C8x C    19.3077  -17.6683
            7   C2y C    22.8760  -19.7321
            8   O5x O    21.6870  -21.7540
            9   C8x C    18.1476  -19.7262
            10  C2y C    22.8703  -18.3471
            11  O5x O    21.6755  -16.3007
            12  C8x C    18.1476  -18.3587
            13  C1b C    24.1515  -20.3979
            14  C1a C    24.0432  -17.6569
            15  C2b C    25.7840  -19.7262
            16  C2c C    26.9558  -20.3979
            17  C1b C    28.1289  -19.7262
            18  C1a C    26.9558  -21.7483
            19  C1b C    29.8352  -20.3921
            20  C2b C    31.0139  -19.7262
            21  C2c C    32.1799  -20.3921
            22  C1a C    33.3516  -19.7262
            23  C1a C    32.1799  -21.7424
            24  C1b C    24.1515  -20.3979
            25  C2b C    25.7840  -19.7262
            26  C2c C    26.9558  -20.3979
            27  C1b C    28.1289  -19.7262
            28  C1a C    26.9558  -21.7483
            29  C1b C    24.1515  -20.3979
            30  C2b C    25.7840  -19.7262
            31  C2c C    26.9558  -20.3979
            32  C1b C    28.1289  -19.7262
            33  C1a C    26.9558  -21.7483
BOND        34
            1     5  11 2
            2     6  12 2
            3    10  14 1
            4    19  20 1
            5    20  21 2
            6    21  22 1
            7    21  23 1
            8     7  10 2
            9     9  12 1
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 2
            17    4   9 2
            18    5  10 1
            19    7  13 1
            20   13  15 1
            21   15  16 2
            22   16  17 1
            23   16  18 1
            24   17  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   31  33 1
            34   32  19 1


entry: D00103
name: --- - Tartaric acid (JP15/NF) - Tartaric acid (TN)
formula: C4H6O6
activity: Pharmaceutic aid [buffering agent]
remark: Same as: C00898 Therapeutic category: 7149
comment: Component of Baros (TN)
kcf:
ATOM        10
            1   O6a O    14.1624  -12.0400
            2   C6a C    15.3749  -12.7400
            3   C1c C    16.5873  -12.0400
            4   C1c C    17.7997  -12.7400
            5   C6a C    19.0122  -12.0400
            6   O6a O    20.2246  -12.7400
            7   O6a O    15.3749  -14.1398
            8   O1a O    16.5873  -10.6400
            9   O1a O    17.7997  -14.1399
            10  O6a O    19.0122  -10.6403
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2


entry: D00105
name: --- - Estradiol (JAN/USP) - Estrace (TN)
formula: C18H24O2
activity: Estrogen
remark: Same as: C00951 Therapeutic category: 2473
comment: Component of Bothermon (TN)
kcf:
ATOM        20
            1   C8x C    12.3900  -15.9600
            2   C8y C    12.3900  -17.3600
            3   C8x C    13.6024  -18.0600
            4   C8y C    14.8149  -17.3600
            5   C8y C    14.8149  -15.9600
            6   C8x C    13.6024  -15.2600
            7   C1x C    16.0273  -18.0600
            8   C1x C    17.2397  -17.3600
            9   C1y C    17.2397  -15.9600
            10  C1y C    16.0273  -15.2600
            11  C1y C    18.4522  -15.2600
            12  C1z C    18.4522  -13.8600
            13  C1x C    17.2397  -13.1600
            14  C1x C    16.0273  -13.8600
            15  C1x C    19.7837  -15.6926
            16  C1x C    20.6066  -14.5600
            17  C1y C    19.7837  -13.4274
            18  O1a O    11.1776  -18.0600
            19  C1a C    18.4522  -12.4600
            20  O1a O    20.2151  -12.0999
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up


entry: D00106
name: --- - Epoprostenol (USAN) - Prostacyclin - Epoprostenol (TN)
formula: C20H32O5
activity: Inhibitor [platelet]
remark: Same as: C01312 Therapeutic category: 2190
kcf:
ATOM        25
            1   C1y C    24.5565  -15.7583
            2   C1y C    25.9634  -15.7583
            3   C1x C    26.3982  -14.4202
            4   C2y C    25.2600  -13.5933
            5   O2x O    24.1218  -14.4202
            6   C1x C    24.1218  -17.0963
            7   C1y C    25.2600  -17.9233
            8   C1y C    26.3982  -17.0963
            9   O1a O    25.2600  -19.3459
            10  C2b C    25.2600  -12.1707
            11  C1b C    26.4784  -11.4672
            12  C1b C    27.6798  -12.1610
            13  C1b C    28.8730  -11.4722
            14  C6a C    30.0701  -12.1635
            15  O6a O    31.2654  -11.4735
            16  O6a O    30.0701  -13.5773
            17  C2b C    27.6166  -17.7998
            18  C2b C    28.8350  -17.0963
            19  C1c C    30.0621  -17.8049
            20  C1b C    31.2692  -17.1079
            21  C1b C    32.4596  -17.7950
            22  O1a O    30.0620  -19.2051
            23  C1b C    33.6582  -17.1029
            24  C1b C    34.8527  -17.7925
            25  C1a C    36.0492  -17.1016
BOND        26
            1     1   2 1
            2     2   3 1 #Down
            3     3   4 1
            4     4   5 1
            5     1   5 1 #Down
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Down
            11    4  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18    8  17 1 #Up
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1 #Down
            24   21  23 1
            25   23  24 1
            26   24  25 1


entry: D00107
name: --- - Tacrolimus hydrate (JAN) - Tacrolimus (USAN) - Prograf (TN)
formula: C44H69NO12. H2O
activity: Immunosuppressant
remark: Therapeutic category: 2699 3999
kcf:
ATOM        58
            1   C1y C    20.4935  -21.1108
            2   C1y C    19.3578  -21.7708
            3   O2x O    20.4935  -19.8027
            4   C1y C    21.6112  -21.7529
            5   C1x C    18.0301  -21.1108
            6   O2a O    19.3519  -23.0670
            7   C1z C    19.3578  -19.1606
            8   C1y C    26.6415  -19.4639
            9   O2a O    21.6219  -23.0432
            10  C1y C    18.0301  -19.8027
            11  C1a C    18.2340  -23.7091
            12  C5x C    19.3578  -17.8703
            13  C1x C    26.6355  -18.1736
            14  C1a C    27.7594  -20.1119
            15  C1a C    22.7099  -23.7389
            16  C1a C    16.9063  -19.1606
            17  C5x C    18.2401  -17.2163
            18  O5x O    20.4816  -17.2222
            19  C2y C    27.7533  -17.5255
            20  N1y N    18.2459  -15.9260
            21  O5x O    17.1163  -17.8645
            22  C2x C    27.7533  -16.2293
            23  C1a C    28.8770  -18.1676
            24  C1y C    19.3757  -15.2661
            25  C1x C    17.1222  -15.2661
            26  C1y C    28.8712  -15.5811
            27  C7x C    23.2762  -16.2412
            28  C1x C    19.3757  -13.9579
            29  C1x C    17.1222  -13.9579
            30  C5x C    28.8712  -14.2909
            31  C1b C    29.9949  -16.2233
            32  O7x O    24.3939  -15.5930
            33  O7x O    23.2762  -17.5315
            34  C1x C    18.2459  -13.3099
            35  C1x C    27.7475  -13.6429
            36  O5x O    29.9890  -13.6368
            37  C2b C    31.1128  -15.5753
            38  C1y C    24.3880  -14.2969
            39  C1y C    26.6296  -14.2909
            40  C2c C    23.2702  -13.6548
            41  C1y C    25.5059  -13.6487
            42  O1a O    26.6296  -15.5872
            43  C2b C    23.2643  -12.3586
            44  C1a C    21.8723  -14.3028
            45  C1a C    25.5059  -12.3526
            46  C1y C    22.1464  -11.7163
            47  C1x C    21.0108  -12.3764
            48  C1x C    22.1464  -10.4083
            49  C1y C    19.8930  -11.7163
            50  C1x C    21.0108   -9.7603
            51  C1y C    19.8930  -10.4083
            52  O2a O    18.7693  -12.3586
            53  O1a O    18.7693   -9.7603
            54  C1a C    17.6514  -11.7044
            55  O1a O    19.3495  -20.4566
            56  C1x C    24.8457  -21.7426
            57  C2a C    32.2329  -16.2195
            58  O0  O    32.4567  -21.0467
BOND        60
            1     2   6 1 #Up
            2     3   7 1
            3     4   9 1 #Down
            4     5  10 1
            5     6  11 1
            6     7  12 1
            7     8  13 1
            8     8  14 1 #Down
            9     9  15 1
            10   10  16 1 #Up
            11   12  17 1
            12   12  18 2
            13   13  19 1
            14   17  20 1
            15   17  21 2
            16   19  22 2
            17   19  23 1
            18   20  24 1
            19   20  25 1
            20   22  26 1
            21   24  27 1
            22   24  28 1
            23   25  29 1
            24   26  30 1
            25   26  31 1 #Down
            26   27  32 1
            27   27  33 2
            28   28  34 1
            29   30  35 1
            30   30  36 2
            31   31  37 1
            32   38  32 1 #Down
            33   35  39 1
            34   38  40 1
            35   38  41 1
            36   39  42 1 #Down
            37   40  43 2
            38   40  44 1
            39   41  45 1 #Down
            40   46  43 1 #Up
            41   46  47 1
            42   46  48 1
            43   47  49 1
            44   48  50 1
            45   49  51 1
            46   49  52 1 #Up
            47   51  53 1 #Down
            48   52  54 1
            49    7  10 1
            50   29  34 1
            51   39  41 1
            52   50  51 1
            53    7  55 1 #Up
            54    1   2 1
            55    1   3 1
            56    1   4 1
            57    4  56 1
            58    8  56 1
            59    2   5 1
            60   37  57 2


entry: D00108
name: --- - Iodine (JP15/USP) - Dilute iodine tincture (TN)
formula: I2
activity: Anti-infective, topical
remark: Same as: C01382 Therapeutic category: 2612 2699
comment:
Component of Compound Iodine glycerin [DR:D04412], Dental iodine glycerin [DR:D04880], Iodine tincture [DR:D04723], Iodine zinc iodide for Kantop (TN), Neoglycerol (TN)

kcf:
ATOM        2
            1   X   I    26.7400  -17.2900
            2   X   I    28.1400  -17.2900
BOND        1
            1     1   2 1


entry: D00109
name: --- - Aspirin (JP15/USP) - Easprin (TN)
formula: C9H8O4
activity: Analgesic; Antipyretic; Antirheumatic
remark: Same as: C01405 Therapeutic category: 1143 3399
comment: Component of Bufferin (TN), Percodan (TN), Darvon compound-65 (TN), E.A.C (TN)
kcf:
ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6227
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9240
            9   O6a O    19.0863  -13.9304
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O7a O    23.9396  -17.8942
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2


entry: D00111
name: --- - Lactic acid (JP15/USP) - Lactate (TN)
formula: C3H6O3
remark: Same as: C01432 Therapeutic category: 2319
kcf:
ATOM        6
            1   C1c C    21.5154  -16.5174
            2   C6a C    22.7246  -15.8226
            3   C1a C    21.5154  -17.9197
            4   O1a O    20.2994  -15.8226
            5   O6a O    23.9406  -16.5174
            6   O6a O    22.7246  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: D00112
name: --- - G-Strophanthin (JAN) - Ouabain
formula: C29H44O12
remark: Same as: C01443 Therapeutic category: 2116
comment: Ouabain octahydrate CAS 11018-89-6
kcf:
ATOM        41
            1   C1x C    12.3200  -10.8500
            2   C1y C    12.3200  -12.2500
            3   C1x C    13.5324  -12.9500
            4   C1z C    14.7449  -12.2500
            5   C1z C    14.7449  -10.8500
            6   C1y C    13.5324  -10.1500
            7   C1x C    15.9573  -12.9500
            8   C1x C    17.1697  -12.2500
            9   C1y C    17.1697  -10.8500
            10  C1y C    15.9573  -10.1500
            11  C1z C    18.3822  -10.1500
            12  C1z C    18.3822   -8.7500
            13  C1x C    17.1697   -8.0500
            14  C1y C    15.9573   -8.7500
            15  C1x C    19.7137  -10.5826
            16  C1x C    20.5366   -9.4500
            17  C1y C    19.7137   -8.3174
            18  O2a O    11.1076  -12.9500
            19  O1a O    14.7449  -13.6500
            20  O1a O    13.5324   -8.7502
            21  O1a O    18.3822  -11.5500
            22  C1a C    18.3822   -7.3500
            23  O1a O    14.7469   -8.0512
            24  C1b C    14.7449   -9.2400
            25  C1y C     9.9121  -12.2596
            26  O2x O     9.9120  -10.8503
            27  C1y C     8.6996  -10.1503
            28  C1y C     7.4872  -10.8503
            29  C1y C     7.4872  -12.2597
            30  C1y C     8.6996  -12.9596
            31  O1a O     6.2767  -10.1515
            32  O1a O     6.2811  -12.9560
            33  O1a O     8.6995  -14.3499
            34  C1a C     8.6996   -8.7501
            35  O1a O    13.5549   -7.5376
            36  C2y C    20.1451   -6.9899
            37  C2x C    21.4870   -6.5539
            38  C7x C    21.4870   -5.1429
            39  O7x O    20.1451   -4.7069
            40  C1x C    19.3158   -5.8484
            41  O7x O    22.6373   -4.3076
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22    4  19 1 #Up
            23    6  20 1 #Up
            24   11  21 1 #Up
            25   12  22 1 #Up
            26   14  23 1 #Down
            27    5  24 1 #Up
            28   25  18 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   28  31 1 #Up
            36   29  32 1 #Down
            37   30  33 1 #Down
            38   27  34 1 #Down
            39   24  35 1
            40   17  36 1 #Up
            41   36  37 2
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   36  40 1
            46   38  41 2


entry: D00113
name: --- - Atropine (USP) - Atropen (TN)
formula: C17H23NO3
activity: Anticholinergic
remark: Same as: C01479 Therapeutic category: 1242
kcf:
ATOM        21
            1   C1x C    18.2238  -19.1608
            2   C1x C    18.5519  -17.9891
            3   C1y C    19.3955  -18.8796
            4   C1y C    19.7236  -17.7079
            5   N1y N    18.4582  -16.3956
            6   C1x C    21.2702  -18.8796
            7   C1x C    20.9890  -17.7079
            8   C1y C    22.3013  -19.4420
            9   O7a O    23.3793  -20.3325
            10  C7a C    24.5979  -20.3325
            11  C1c C    25.2072  -19.2545
            12  O7a O    25.2072  -21.4573
            13  C8y C    26.4258  -19.2545
            14  C1b C    24.5979  -18.2234
            15  O1a O    25.2072  -17.1455
            16  C8x C    27.1320  -20.4782
            17  C8x C    28.5320  -20.4785
            18  C8x C    29.2322  -19.2662
            19  C8x C    28.5261  -18.0425
            20  C8x C    27.1261  -18.0422
            21  C1a C    17.7091  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1


entry: D00114
name: --- - Fructose (JP15/USP) - D-Fructose - Fructon (TN)
formula: C6H12O6
activity: Nutrient
remark: Same as: C10906 Therapeutic category: 3232
comment: Component of Glyceol (TN)
kcf:
ATOM        12
            1   O1a O    18.0367  -15.9833
            2   C1b C    19.2491  -15.2833
            3   C1c C    20.4615  -15.9833
            4   C1c C    21.6740  -15.2833
            5   C1c C    22.8865  -15.9833
            6   C5a C    24.0989  -15.2833
            7   C1b C    25.3114  -15.9833
            8   O1a O    26.5238  -15.2833
            9   O1a O    20.4615  -17.3833
            10  O1a O    21.6740  -13.8833
            11  O1a O    22.8865  -17.3833
            12  O5a O    24.0989  -13.8833
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    6  12 2


entry: D00115
remark: Same as: C01498 Therapeutic category: 3322 7990
name:
--- 
- Gelatin (JP15/NF)
- Gelatin film, absorbable (USP)
- Gelatin sponge, absorbable (USP)
- Gelfoam (JAN)
- Purified gelatin (JP15)
- Spongel (TN)
- Gelfilm (TN)

activity:
Pharmaceutic aid [encapsulating agent]; Pharmaceutic aid [suspending agent]; Pharmaceutic aid [tablet binder]; Pharmaceutic aid [tablet coating agent]; Hemostatic; Hemostatic [local]


entry: D00119
name: --- - Stearic acid (JP15/NF) - Stearic acid (TN)
formula: C18H36O2
activity: Pharmaceutic aid [emulsion adjunct]; Pharmaceutic aid [tablet and/or capsule lubricant]
remark: Same as: C01530 Therapeutic category: 7121
kcf:
ATOM        20
            1   O6a O    12.1800  -16.1000
            2   C6a C    13.3924  -15.4000
            3   C1b C    14.8149  -16.1000
            4   C1b C    16.1673  -15.4000
            5   C1a C    18.1497  -16.1000
            6   O6a O    13.3924  -14.0002
            7   C1b C    14.8149  -16.1000
            8   C1b C    16.1673  -15.4000
            9   C1b C    14.8149  -16.1000
            10  C1b C    16.1673  -15.4000
            11  C1b C    14.8149  -16.1000
            12  C1b C    16.1673  -15.4000
            13  C1b C    14.8149  -16.1000
            14  C1b C    16.1673  -15.4000
            15  C1b C    14.8149  -16.1000
            16  C1b C    16.1673  -15.4000
            17  C1b C    14.8149  -16.1000
            18  C1b C    16.1673  -15.4000
            19  C1b C    14.8149  -16.1000
            20  C1b C    16.1673  -15.4000
BOND        19
            1     1   2 1
            2     2   6 2
            3     2   3 1
            4     3   4 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20   5 1


entry: D00120
name: --- - Sulindac (JAN/USP) - Clinoril (TN)
formula: C20H17FO3S
activity: Anti-inflammatory
remark: Same as: C01531 Therapeutic category: 1149
kcf:
ATOM        25
            1   C8y C    21.4726  -14.1927
            2   C8y C    21.4726  -12.8437
            3   C2y C    22.6354  -14.8905
            4   C8x C    20.2632  -14.8905
            5   C2y C    23.8449  -12.8437
            6   C8x C    20.2632  -12.1460
            7   C2y C    23.8449  -14.1927
            8   C2b C    22.6354  -16.2394
            9   C8x C    19.1003  -14.1927
            10  C8y C    19.1003  -12.8437
            11  C1a C    24.9378  -14.9605
            12  C8y C    21.4726  -16.9371
            13  X   F    17.9374  -12.1460
            14  C8x C    21.4726  -18.2860
            15  C8x C    20.3097  -16.2394
            16  C8x C    20.3097  -18.9373
            17  C8x C    19.1468  -16.9371
            18  C8y C    19.1468  -18.2860
            19  S4a S    17.9840  -18.9373
            20  C1a C    16.8210  -18.2395
            21  O3c O    17.9840  -20.4962
            22  C1b C    25.0421  -12.1357
            23  C6a C    26.2621  -12.8232
            24  O6a O    27.4570  -12.1165
            25  O6a O    26.2769  -14.2361
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 2
            22    9  10 1
            23   17  18 1
            24    5  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2


entry: D00122
name: --- - Calcifediol (USP) - Calcifediol monohydrate - Calderol (TN)
formula: C27H44O2. H2O
activity: Regulator [calcium]
remark: Therapeutic category: 3112
kcf:
ATOM        30
            1   C1x C    19.6505  -17.1752
            2   C1y C    19.6505  -18.5487
            3   C1x C    20.8428  -19.2354
            4   C2y C    22.0282  -18.5487
            5   C2y C    22.0282  -17.1752
            6   C1x C    20.8428  -16.4885
            7   C1x C    23.2276  -15.0805
            8   C1x C    23.2276  -16.4539
            9   C2y C    24.4199  -17.1406
            10  C1x C    24.4199  -14.3938
            11  C1z C    25.6052  -15.0805
            12  C1y C    25.5994  -16.4539
            13  C1x C    27.9781  -16.4640
            14  C1x C    27.9841  -15.0906
            15  C1y C    26.7977  -14.3989
            16  C1c C    26.8035  -13.0255
            17  C1b C    27.9861  -12.3407
            18  C1b C    29.1722  -13.0274
            19  C1b C    30.3584  -12.3475
            20  C1d C    31.5445  -13.0342
            21  C2b C    23.2355  -19.2036
            22  C1a C    25.5931  -13.7071
            23  C1a C    25.6150  -12.3370
            24  C2b C    24.4600  -18.4954
            25  O1a O    18.4614  -19.2359
            26  C2a C    22.0207  -15.7950
            27  C1a C    32.7831  -12.3211
            28  C1a C    31.5431  -14.4197
            29  O1a O    32.7569  -13.7342
            30  O0  O    30.7300  -17.9900
BOND        31
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1


entry: D00125
name: --- - Etoposide (JP15/USP) - Vepesid (TN)
formula: C29H32O13
activity: Antineoplastic
remark: Same as: C01576 Therapeutic category: 4240
kcf:
ATOM        42
            1   C8y C    10.8500  -19.3200
            2   C8y C    10.8500  -20.7200
            3   C8x C    12.0624  -21.4200
            4   C8y C    13.2749  -20.7200
            5   C8y C    13.2749  -19.3200
            6   C8x C    12.0624  -18.6200
            7   C1y C    14.4873  -21.4200
            8   C1y C    15.6997  -20.7200
            9   C1y C    15.6997  -19.3200
            10  C1y C    14.4873  -18.6200
            11  O2x O     9.5185  -18.8874
            12  C1x C     8.6956  -20.0200
            13  O2x O     9.5185  -21.1526
            14  C7x C    17.0312  -21.1526
            15  O7x O    17.8541  -20.0200
            16  C1x C    17.0312  -18.8874
            17  O7x O    17.4579  -22.4664
            18  C8y C    14.4873  -22.8200
            19  C8x C    13.2769  -23.5188
            20  C8y C    13.2769  -24.9188
            21  C8y C    14.4893  -25.6188
            22  C8y C    15.6997  -24.9200
            23  C8x C    15.6997  -23.5200
            24  O2a O    12.0814  -25.6092
            25  O2a O    16.8973  -25.6115
            26  C1a C    18.0856  -24.9255
            27  C1a C    10.8951  -24.9244
            28  O1a O    14.4893  -27.0200
            29  O2a O    14.4873  -17.2200
            30  C1y C    13.2769  -16.5212
            31  C1y C    13.2769  -15.1202
            32  C1y C    12.0644  -14.4202
            33  C1y C    10.8520  -15.1202
            34  C1y C    10.8520  -16.5212
            35  O2x O    12.0645  -17.2212
            36  O2x O     9.6396  -14.4202
            37  C1y C     8.4271  -15.1202
            38  O2x O     8.4271  -16.5212
            39  C1x C     9.6396  -17.2212
            40  O1a O    12.0644  -13.0202
            41  C1a C     7.1944  -14.4083
            42  O1a O    14.5066  -14.4100
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Up
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Up
            47   37  41 1 #Up
            48   31  42 1 #Up


entry: D00126
name: --- - Ibuprofen (JP15/USP) - Advil (TN)
formula: C13H18O2
activity: Anti-inflammatory
remark: Same as: C01588 Therapeutic category: 1149
comment: Component of Vicoprofen (TN)
kcf:
ATOM        15
            1   O6a O    26.6164  -16.3136
            2   C6a C    25.4050  -17.0138
            3   C1c C    24.1928  -16.3148
            4   O6a O    25.4056  -18.4130
            5   C8y C    22.9815  -17.0150
            6   C8x C    21.7750  -16.3132
            7   C8x C    20.5638  -17.0135
            8   C8y C    20.5644  -18.4127
            9   C8x C    21.7765  -19.1116
            10  C8x C    22.9878  -18.4113
            11  C1b C    19.3530  -19.1128
            12  C1c C    18.1408  -18.4139
            13  C1a C    16.9295  -19.1141
            14  C1a C    18.1401  -17.0147
            15  C1a C    24.1920  -14.9103
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1


entry: D00129
name: --- - Calcitriol (JAN/USAN) - Rocaltrol (TN)
formula: C27H44O3
activity: Regulator [calcium]
remark: Same as: C01673 Therapeutic category: 3112
kcf:
ATOM        30
            1   C1x C    18.5086  -16.5349
            2   C1y C    18.5086  -17.9020
            3   C1x C    19.6953  -18.5854
            4   C2y C    20.8752  -17.9020
            5   C2y C    20.8752  -16.5349
            6   C1y C    19.6953  -15.8514
            7   C1x C    22.0690  -14.4500
            8   C1x C    22.0690  -15.8169
            9   C2y C    23.2557  -16.5004
            10  C1x C    23.2557  -13.7665
            11  C1z C    24.4354  -14.4500
            12  C1y C    24.4297  -15.8169
            13  C1x C    26.7973  -15.8270
            14  C1x C    26.8032  -14.4600
            15  C1y C    25.6224  -13.7716
            16  C1c C    25.6281  -12.4046
            17  C1b C    26.8052  -11.7230
            18  C1b C    27.9858  -12.4065
            19  C1b C    29.1664  -11.7298
            20  C1d C    30.3470  -12.4132
            21  C2b C    22.0768  -18.5538
            22  C1a C    24.4234  -13.0830
            23  C1a C    24.4452  -11.7193
            24  C2b C    23.2256  -17.8489
            25  O1a O    17.3251  -18.5859
            26  C2a C    20.8677  -15.1611
            27  C1a C    31.5798  -11.7035
            28  C1a C    30.3456  -13.7923
            29  O1a O    31.5537  -13.1100
            30  O1a O    19.6977  -14.4203
BOND        32
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1
            32    6  30 1 #Down


entry: D00132
name: --- - Ketoprofen (JP15/USP) - Orudis (TN)
formula: C16H14O3
activity: Anti-inflammatory
remark: Same as: C01716 Therapeutic category: 1149 2649
kcf:
ATOM        19
            1   C8y C    22.4956  -17.3648
            2   C8x C    23.1938  -16.0717
            3   C5a C    21.1124  -17.3713
            4   C8x C    23.2129  -18.5754
            5   C8y C    24.6089  -16.1289
            6   C8y C    19.7161  -17.3776
            7   O5a O    21.1124  -15.9816
            8   C8x C    24.6026  -18.5689
            9   C8x C    25.3071  -17.3457
            10  C1c C    25.3006  -14.9248
            11  C8x C    19.0245  -18.6010
            12  C8x C    19.0182  -16.1610
            13  C6a C    26.6968  -14.9185
            14  C1a C    24.6026  -13.7910
            15  C8x C    17.6285  -18.6073
            16  C8x C    17.6028  -16.1738
            17  O6a O    27.3884  -16.2689
            18  O6a O    27.3884  -13.7782
            19  C8x C    16.9112  -17.4033
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19    8   9 1
            20   16  19 2


entry: D00134
name: --- - Albendazole (JAN/USP) - Albenza (TN)
formula: C12H15N3O2S
activity: Anthelmintic
remark: Same as: C01779 Therapeutic category: 6429
kcf:
ATOM        18
            1   C8x C    22.2447  -14.7208
            2   C8y C    22.2447  -16.0769
            3   C8x C    23.4191  -16.7549
            4   C8y C    24.5936  -16.0769
            5   C8y C    24.5936  -14.7208
            6   C8x C    23.4191  -14.0427
            7   N5x N    26.9424  -16.0769
            8   C8y C    26.9424  -14.7208
            9   N4x N    25.7680  -14.0427
            10  S2a S    21.0703  -16.7549
            11  C1b C    19.9123  -16.0862
            12  C1b C    18.7621  -16.7502
            13  C1a C    17.6083  -16.0837
            14  N1b N    28.1024  -14.0509
            15  C7a C    29.2534  -14.7154
            16  O7a O    30.4069  -14.0494
            17  O7a O    29.2535  -16.0767
            18  C1a C    31.5592  -14.7147
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1


entry: D00135
name: --- - Capreomycin sulfate (JAN/USP) - Capastat sulfate (TN)
formula: C25H43N14O7R. 2H2SO4
activity: Antibacterial [tuberculostatic]
remark: Same as: C08056 Therapeutic category: 6169
comment:
Mixture of sulfate salt of Capreomycin IA and Capreomycin IB [CPD:C01790] Capreomycin IA (R = -OH) Capreomycin IB (R = -H)

kcf:
ATOM        57
            1   S4a S    12.7522  -15.7504
            2   O3c O    12.7451  -14.3513
            3   O3c O    12.7451  -17.1495
            4   O1d O    14.1514  -15.7504
            5   O1d O    11.3531  -15.7435
            6   C1y C    21.8642  -11.1112
            7   N1x N    23.0604  -10.4205
            8   C5x C    24.2568  -11.1112
            9   C1y C    25.4532  -10.4205
            10  N1x N    26.6495  -11.1112
            11  C5x C    27.8458  -10.4205
            12  C1y C    29.0422  -11.1112
            13  N1a N    30.2385  -10.4205
            14  C1b C    20.6678  -10.4205
            15  N1b N    19.4714  -11.1112
            16  C5x C    21.8642  -12.4925
            17  N1x N    23.0498  -13.1770
            18  C2y C    23.0500  -14.5645
            19  O5x O    20.6572  -13.1894
            20  O5x O    24.2568  -12.4926
            21  C1b C    25.4532   -9.0391
            22  O5x O    27.8458   -9.0392
            23  R   R    24.2482   -8.3433
            24  C1x C    29.0422  -12.4926
            25  N1x N    27.8459  -13.1833
            26  C5x C    27.8459  -14.5647
            27  C1y C    26.6595  -15.2497
            28  O5x O    29.0522  -15.2612
            29  N1x N    25.4848  -14.5714
            30  C5x C    24.3108  -15.2492
            31  O5x O    24.2589  -16.6369
            32  C1y C    26.6594  -16.9129
            33  N1x N    25.4822  -17.5926
            34  C1y C    25.4823  -18.9741
            35  N2x N    26.6787  -19.6647
            36  C2x C    27.8558  -18.9849
            37  C1x C    27.8557  -17.6035
            38  N1a N    24.3028  -19.6555
            39  C2b C    21.8674  -15.2682
            40  N1b N    20.6619  -14.5931
            41  C5a C    19.4634  -15.3065
            42  N1a N    18.2532  -14.6289
            43  O5a O    19.4820  -16.7105
            44  C5a C    18.2587  -10.4110
            45  C1b C    17.0467  -11.1108
            46  C1c C    15.8675  -10.4300
            47  C1b C    14.6721  -11.1204
            48  C1b C    13.4847  -10.4349
            49  O5a O    18.2589   -9.0300
            50  N1a N    15.8675   -9.0302
            51  C1b C    12.2935  -11.1229
            52  N1a N    11.1040  -10.4362
            53  S4a S    12.7522  -15.7504
            54  O3c O    12.7451  -14.3513
            55  O3c O    12.7451  -17.1495
            56  O1d O    14.1514  -15.7504
            57  O1d O    11.3531  -15.7435
BOND        56
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1 #Up
            8    14  15 1
            9     6  14 1 #Up
            10    6  16 1
            11   16  17 1
            12   17  18 1
            13   16  19 2
            14    8  20 2
            15    9  21 1 #Up
            16   11  22 2
            17   21  23 1
            18   12  24 1
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   26  28 2
            23   27  29 1
            24   29  30 1
            25   30  18 1
            26   30  31 2
            27   27  32 1
            28   32  33 1
            29   33  34 1
            30   34  35 1
            31   35  36 2
            32   36  37 1
            33   32  37 1
            34   34  38 1
            35   18  39 2
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   41  43 2
            40   15  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   44  49 2
            46   46  50 1 #Up
            47   48  51 1
            48   51  52 1
            49    1   2 2
            50    1   3 2
            51    1   4 1
            52    1   5 1
            53   53  54 2
            54   53  55 2
            55   53  56 1
            56   53  57 1


entry: D00136
name: --- - Haloperidol (JP15/USP) - Haldol (TN)
formula: C21H23ClFNO2
activity: Antidyskinetic [in Gilles de la Tourette's disease]; Antipsychotic
remark: Same as: C01814 Therapeutic category: 1179
kcf:
ATOM        26
            1   C1b C    19.7303  -17.5616
            2   C1b C    20.9898  -16.8619
            3   C1b C    22.2494  -17.5616
            4   N1y N    23.4389  -16.8619
            5   C1x C    23.4389  -15.4624
            6   C1x C    24.6285  -17.5616
            7   C1x C    24.6285  -14.7626
            8   C1x C    25.8181  -16.8619
            9   C1z C    25.8181  -15.4624
            10  C8y C    27.0076  -14.7626
            11  C8x C    27.0076  -13.4331
            12  C8x C    28.2672  -15.4624
            13  C8x C    28.2672  -12.7334
            14  C8x C    29.4567  -14.7626
            15  C8y C    29.4567  -13.4331
            16  X   Cl   30.6463  -12.7334
            17  C5a C    18.5407  -16.8619
            18  C8y C    17.3512  -17.5616
            19  O5a O    18.5407  -15.3924
            20  C8x C    17.3512  -18.9611
            21  C8x C    16.0916  -19.6608
            22  C8y C    14.8321  -18.9611
            23  C8x C    14.8321  -17.5616
            24  C8x C    16.0916  -16.8619
            25  X   F    13.6425  -19.6608
            26  O1a O    27.0305  -16.1624
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1


entry: D00137
name: --- - Isopropanol (JP15) - Isopropyl alcohol (USP) - Isopro (TN)
formula: C3H8O
activity: Anti-infective, topical; Pharmaceutic aid [solvent]
remark: Same as: C01845 Therapeutic category: 2615
comment: Component of Iodine tincture [DR:D04723], Isopropanol - methylated alcohol [DR:D04732]
kcf:
ATOM        4
            1   C1c C    22.1200  -16.5200
            2   C1a C    20.9083  -17.2226
            3   C1a C    22.1200  -15.1214
            4   O1a O    23.3317  -17.2226
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: D00140
name: --- - Erythromycin (JP15/USP) - Akne-mycin (TN) - EM
formula: C37H67NO13
activity: Antibacterial
remark: Same as: C01912 Therapeutic category: 1317 2634 6141
kcf:
ATOM        51
            1   C1y C    29.5344  -13.7288
            2   C1z C    29.5344  -12.3594
            3   C1y C    28.3449  -14.4078
            4   O2a O    31.5246  -14.4484
            5   C1x C    28.3449  -11.6747
            6   O1a O    30.5672  -11.3672
            7   C1a C    30.8225  -12.7945
            8   C1y C    28.3449  -15.7772
            9   C1a C    27.3697  -13.3814
            10  C1y C    33.1096  -13.7303
            11  C1y C    28.3449  -10.2995
            12  O2a O    29.0876  -17.1408
            13  C1y C    27.1669  -16.4620
            14  C1y C    34.2830  -14.4247
            15  O2x O    33.1216  -12.3614
            16  C5x C    27.1669   -9.6205
            17  C1a C    29.5344   -9.6205
            18  C1y C    30.6105  -17.5606
            19  C7x C    25.9774  -15.7772
            20  C1a C    27.1669  -17.8312
            21  C1y C    35.4739  -13.7601
            22  O1a O    34.2739  -15.7986
            23  C1y C    34.3175  -11.6941
            24  C1y C    25.9774  -10.2995
            25  O5x O    27.1669   -8.2511
            26  C1x C    30.6105  -18.9243
            27  O2x O    31.8001  -16.8760
            28  O7x O    25.9774  -14.4078
            29  O7x O    24.9155  -16.7288
            30  C1x C    35.4884  -12.3963
            31  N1c N    36.6522  -14.4516
            32  C1a C    34.3373  -10.3274
            33  C1y C    25.9774  -11.6747
            34  C1a C    24.7937   -9.6205
            35  C1z C    31.8001  -19.6148
            36  C1y C    32.9779  -17.5606
            37  C1y C    24.7937  -13.7288
            38  C1z C    24.7937  -12.3594
            39  O1a O    27.1669  -12.3594
            40  C1y C    32.9779  -18.9243
            41  O2a O    31.8001  -20.9437
            42  C1a C    33.2507  -20.6013
            43  C1a C    34.1675  -16.8818
            44  C1b C    23.6099  -14.4078
            45  C1a C    23.5404  -12.9279
            46  O1a O    23.5404  -11.6690
            47  O1a O    34.1675  -19.6148
            48  C1a C    32.9026  -21.9069
            49  C1a C    23.5747  -15.5334
            50  C1a C    37.9042  -13.7409
            51  C1a C    36.7130  -15.8195
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1


entry: D00141
name: --- - Indomethacin (USP) - Indometacin (JP15) - Indocin (TN)
formula: C19H16ClNO4
activity: Anti-inflammatory
remark: Same as: C01926 Therapeutic category: 1145 1319 2649
kcf:
ATOM        25
            1   C8y C    25.6399  -13.4074
            2   C8y C    25.6315  -14.8854
            3   C1a C    26.9211  -15.6360
            4   C6a C    28.2110  -13.4222
            5   C1b C    26.9297  -12.6715
            6   C8y C    23.2922  -14.7722
            7   C8y C    23.2922  -13.4133
            8   N4y N    24.4730  -15.4558
            9   C8x C    22.1038  -15.4417
            10  C8x C    22.1038  -12.7224
            11  C5a C    24.4730  -16.8078
            12  C8x C    20.9371  -14.7722
            13  C8y C    20.9371  -13.4133
            14  C8y C    24.5288  -17.7528
            15  O5a O    23.2227  -16.8334
            16  O2a O    19.7715  -12.7437
            17  C8x C    23.3480  -18.4438
            18  C8x C    25.7015  -18.4366
            19  C1a C    18.6049  -13.4275
            20  C8x C    23.3480  -19.8028
            21  C8x C    25.7084  -19.7815
            22  C8y C    24.5288  -20.4651
            23  X   Cl   24.4730  -21.8101
            24  O6a O    29.5006  -12.6865
            25  O6a O    28.2110  -14.9002
BOND        27
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   11  15 2
            13   13  16 1
            14   14  17 2
            15   14  18 1
            16   16  19 1
            17   17  20 1
            18   18  21 2
            19   20  22 2
            20   22  23 1
            21   12  13 1
            22   21  22 1
            23    4   5 1
            24    4  24 1
            25    5   1 1
            26    4  25 2
            27    1   2 2


entry: D00142
name: --- - Methotrexate (JP15/USP) - Mexate (TN)
formula: C20H22N8O5
activity: Antineoplastic
remark: Same as: C01937 Therapeutic category: 3999 4222
kcf:
ATOM        33
            1   C8y C    10.4930  -11.6512
            2   C8y C    10.4930  -10.2649
            3   N5x N    11.7092  -12.3506
            4   C8y C     9.2958  -12.3570
            5   N5x N    11.6966   -9.5654
            6   N5x N     9.2958   -9.5842
            7   C8y C    12.8503  -11.6574
            8   N5x N     8.1046  -11.6512
            9   N1a N     9.2894  -13.8624
            10  C8x C    12.9066  -10.2585
            11  C8y C     8.1046  -10.2649
            12  C1b C    14.1040  -12.3444
            13  N1a N     6.9200   -9.5842
            14  N1c N    15.2888  -11.6574
            15  C8y C    16.4798  -12.3380
            16  C1a C    15.2888  -10.2899
            17  C8x C    17.1667  -11.1344
            18  C8x C    17.1792  -13.5292
            19  C8x C    18.5593  -11.1218
            20  C8x C    18.5531  -13.5228
            21  C8y C    19.2398  -12.3192
            22  C5a C    20.6073  -12.3254
            23  N1b N    21.2943  -13.5102
            24  O5a O    21.2943  -11.1344
            25  C1c C    23.0063  -13.5102
            26  C1b C    23.6932  -14.7012
            27  C6a C    23.6932  -12.3943
            28  C1b C    25.0670  -14.7012
            29  O6a O    25.0670  -12.4018
            30  O6a O    23.0063  -11.1408
            31  C6a C    25.7475  -15.8860
            32  O6a O    24.9919  -17.3465
            33  O6a O    27.1214  -15.8860
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7  10 1
            34    8  11 1
            35   20  21 1


entry: D00143
name: --- - Pregnenolone (JAN)
formula: C21H32O2
remark: Same as: C01953
comment: Component of Metharmon-F (TN)
kcf:
ATOM        23
            1   C1y C    22.9621  -19.0700
            2   C1y C    24.1331  -19.7470
            3   C1z C    21.8033  -19.7530
            4   C1x C    22.9499  -17.7161
            5   C1y C    25.3101  -19.0578
            6   C1x C    24.1453  -21.1009
            7   C2y C    21.8033  -21.0947
            8   C1x C    20.6385  -19.0944
            9   C1x C    24.1269  -17.0269
            10  C1z C    25.3163  -17.7040
            11  C1x C    27.6640  -19.0700
            12  C2x C    22.9742  -21.7718
            13  C1x C    20.6385  -21.7718
            14  C1x C    19.4859  -19.7530
            15  C1y C    26.4933  -17.0209
            16  C1x C    27.6703  -17.7100
            17  C1y C    19.4859  -21.0947
            18  C5a C    26.4933  -15.6549
            19  O1a O    18.3393  -21.7535
            20  C1a C    25.3467  -14.8495
            21  O5a O    27.6459  -14.8495
            22  C1a C    21.8033  -18.3530
            23  C1a C    25.3163  -16.3040
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up


entry: D00144
name: --- - Pyrazinamide (JP15/USP) - Pyrazinamide (TN)
formula: C5H5N3O
activity: Antibacterial [tuberculostatic]
remark: Same as: C01956 Therapeutic category: 6223
comment: Component of Rifater (TN)
kcf:
ATOM        9
            1   C8y C    16.5851  -14.5401
            2   C8x C    16.5851  -15.9475
            3   N5x N    15.3632  -13.8427
            4   C5a C    17.7880  -13.8427
            5   N5x N    15.3632  -16.6577
            6   C8x C    14.1604  -14.5401
            7   N1a N    18.9971  -14.5336
            8   O5a O    17.7880  -12.5880
            9   C8x C    14.1604  -15.9475
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1


entry: D00145
name: --- - Trimethoprim (JAN/USP) - Proloprim (TN) - Trimpex (TN)
formula: C14H18N4O3
activity: Antibacterial
remark: Same as: C01965 Therapeutic category: 6290
comment: Component of Baktar (TN)
kcf:
ATOM        21
            1   C8y C    15.9128  -15.6038
            2   C1b C    17.1236  -16.2959
            3   C8x C    14.6954  -16.3150
            4   C8x C    15.9128  -14.1943
            5   C8y C    18.3218  -15.5974
            6   C8y C    13.4846  -15.6038
            7   C8y C    14.6954  -13.4961
            8   C8y C    19.5327  -16.3085
            9   C8x C    18.3218  -14.1880
            10  C8y C    13.4846  -14.1943
            11  O2a O    12.2737  -16.2959
            12  O2a O    14.6891  -12.1057
            13  N5x N    20.7563  -15.5974
            14  N1a N    19.5262  -17.6988
            15  N5x N    19.5327  -13.4896
            16  O2a O    12.2800  -13.5661
            17  C1a C    11.0757  -15.5909
            18  C1a C    15.8936  -11.4010
            19  C8y C    20.7563  -14.1880
            20  C1a C    12.2800  -12.1057
            21  N1a N    21.9609  -13.4833
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1


entry: D00154
name: --- - Santonin (JP15) - Santonin (TN)
formula: C15H18O3
remark: Same as: C02206 Therapeutic category: 6424
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1y C    19.0159  -15.3129
            2   C2y C    17.8390  -14.6387
            3   C1y C    20.1925  -14.6387
            4   O7x O    19.0342  -16.7103
            5   C1z C    17.8390  -13.2903
            6   C2y C    16.6684  -15.3191
            7   C1x C    20.1803  -13.2780
            8   C1y C    21.3571  -15.3436
            9   C7x C    21.3179  -16.7103
            10  C1x C    19.0036  -12.6039
            11  C2x C    16.6684  -12.6222
            12  C1a C    17.8207  -11.8142
            13  C5x C    15.5100  -14.6387
            14  C1a C    16.6622  -16.7192
            15  C1a C    22.5155  -14.6755
            16  O7x O    22.6177  -17.5720
            17  C2x C    15.5100  -13.2903
            18  O5x O    14.3577  -15.2946
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    8  15 1 #Down
            15    9  16 2
            16   11  17 2
            17   13  18 2
            18    7  10 1
            19    8   9 1
            20   13  17 1


entry: D00155
name: --- - Pentostatin (JAN/USAN) - Nipent (TN)
formula: C11H16N4O4
activity: Potentiator
remark: Same as: C02267 Therapeutic category: 4291
kcf:
ATOM        19
            1   C1y C    25.8081  -19.7659
            2   O2x O    24.9618  -20.8953
            3   C1y C    25.7743  -22.0490
            4   C1y C    27.1228  -21.6329
            5   C1x C    27.1437  -20.2218
            6   C1x C    21.6594  -15.9761
            7   C1y C    23.0219  -15.6940
            8   C8y C    24.1010  -16.5797
            9   C8y C    24.0798  -17.9651
            10  N1x N    21.0322  -17.2325
            11  N2x N    22.9797  -18.8277
            12  C2x C    21.6225  -18.4973
            13  N4y N    25.3909  -18.4135
            14  C8x C    26.2223  -17.3050
            15  N5x N    25.4252  -16.1717
            16  O1a O    24.0087  -14.7074
            17  C1b C    25.3178  -23.3855
            18  O1a O    28.2402  -22.4703
            19  O1a O    23.9257  -23.6597
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     8   9 2
            7     6  10 1
            8     9  11 1
            9     7   8 1
            10   10  12 1
            11    6   7 1
            12   11  12 2
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17    7  16 1 #Up
            18    1  13 1 #Up
            19    3  17 1 #Up
            20    4  18 1 #Down
            21   17  19 1


entry: D00156
name: --- - Glycyrrhetinic acid (JAN) - Enoxolone - Hidermart (TN)
formula: C30H46O4
remark: Same as: C02283 Therapeutic category: 2649
kcf:
ATOM        34
            1   C1x C    25.3365  -16.9949
            2   C1y C    25.3365  -18.3745
            3   C1z C    26.5313  -19.0643
            4   C1y C    27.7261  -18.3745
            5   C1z C    27.7261  -16.9949
            6   C1x C    26.5313  -16.3051
            7   C1x C    28.9208  -19.0643
            8   C1x C    30.1156  -18.3745
            9   C1z C    30.1156  -16.9949
            10  C1y C    28.9208  -16.3051
            11  C1z C    31.3104  -16.3051
            12  C2y C    31.3104  -14.9255
            13  C2x C    30.1156  -14.2357
            14  C5x C    28.9208  -14.9255
            15  C1x C    32.5051  -16.9949
            16  C1x C    33.6999  -16.3051
            17  C1z C    33.6999  -14.9255
            18  C1y C    32.5051  -14.2357
            19  C1x C    34.8947  -14.2357
            20  C1x C    34.8947  -12.8561
            21  C1z C    33.6999  -12.1663
            22  C1x C    32.5051  -12.8561
            23  C6a C    34.8947  -11.4765
            24  O6a O    34.8947  -10.0969
            25  C1a C    32.5051  -11.4765
            26  O1a O    24.1418  -19.0643
            27  C1a C    27.7261  -15.6153
            28  C1a C    31.3104  -17.6847
            29  C1a C    34.8947  -15.6153
            30  C1a C    32.0223  -15.4774
            31  C1a C    25.5558  -20.7296
            32  C1a C    27.5068  -20.7296
            33  O5x O    27.7281  -14.2369
            34  O6a O    36.1118  -12.1795
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1 #Up
            28   23  24 2
            29   21  25 1 #Down
            30    2  26 1 #Up
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   17  29 1 #Up
            34   11  30 1 #Down
            35    3  31 1
            36    3  32 1
            37   14  33 2
            38   23  34 1


entry: D00157
name: --- - Glycyrrhizin (JAN) - Glycyron (TN)
formula: C42H62O16
remark: Same as: C02284
comment: Glycyrrhizin: major constituent of Glycyrrhiza glabra
kcf:
ATOM        58
            1   C1x C    15.5400  -24.7100
            2   C1y C    15.5400  -26.1100
            3   C1z C    16.7524  -26.8100
            4   C1y C    17.9649  -26.1100
            5   C1z C    17.9649  -24.7100
            6   C1x C    16.7524  -24.0100
            7   C1x C    19.1773  -26.8100
            8   C1x C    20.3897  -26.1100
            9   C1z C    20.3897  -24.7100
            10  C1y C    19.1773  -24.0100
            11  C1z C    21.6022  -24.0100
            12  C2y C    21.6022  -22.6100
            13  C2x C    20.3897  -21.9100
            14  C5x C    19.1773  -22.6100
            15  C1x C    22.8146  -24.7100
            16  C1x C    24.0270  -24.0100
            17  C1z C    24.0270  -22.6100
            18  C1y C    22.8146  -21.9100
            19  C1x C    25.2395  -21.9100
            20  C1x C    25.2395  -20.5100
            21  C1z C    24.0270  -19.8100
            22  C1x C    22.8146  -20.5100
            23  O2a O    14.3276  -24.0100
            24  C1y C    13.1151  -24.7100
            25  C1y C    13.1151  -26.1100
            26  O2a O    14.3276  -26.8100
            27  C1y C    11.9027  -24.0100
            28  C1y C    10.6903  -24.7100
            29  C1y C    10.6903  -26.1100
            30  O2x O    11.9027  -26.8100
            31  C6a C    25.2395  -19.1100
            32  O6a O    25.2395  -17.7100
            33  C1a C    22.8146  -19.1100
            34  O6a O    26.4746  -19.8234
            35  C1a C    25.2395  -23.3100
            36  C1a C    21.6022  -25.4100
            37  C1a C    17.9649  -23.3100
            38  C1a C    22.2546  -23.2400
            39  O5x O    17.9669  -21.9112
            40  C6a C     9.4927  -26.8015
            41  O1a O    11.9027  -22.6100
            42  O1a O     9.4927  -24.0185
            43  C1y C    14.3276  -21.6300
            44  O2x O    15.5567  -20.9202
            45  C1y C    15.5566  -19.5202
            46  C1y C    14.3440  -18.8203
            47  C1y C    13.1149  -19.5301
            48  C1y C    13.1151  -20.9301
            49  O1a O    11.8838  -18.8193
            50  C6a C    16.7522  -18.8297
            51  O1a O    14.3439  -17.4300
            52  O1a O    11.8841  -21.6412
            53  O6a O     8.3044  -26.1155
            54  O6a O     9.4926  -28.2097
            55  O6a O    17.9481  -19.5201
            56  O6a O    16.7522  -17.4302
            57  C1a C    16.7524  -28.4900
            58  C1a C    15.5400  -27.7900
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Up
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1


entry: D00158
name: --- - Tolmetin sodium (JAN/USP) - Tolectin (TN)
formula: C15H14NO3. 2H2O. Na
activity: Anti-inflammatory
remark: Same as: C02328 Therapeutic category: 1149
kcf:
ATOM        22
            1   C8y C    17.0812   -9.7420
            2   C5a C    18.3696   -9.1591
            3   N4y N    15.9971   -8.8910
            4   C8x C    16.6091  -11.0536
            5   C8y C    19.5937   -9.7943
            6   O5a O    18.3229   -7.7599
            7   C8y C    14.8428   -9.6836
            8   C1a C    16.0554   -7.4222
            9   C8x C    15.2334  -11.0418
            10  C8x C    20.7831   -9.1181
            11  C8x C    19.5762  -11.1877
            12  C1b C    13.5138   -9.1123
            13  C8x C    21.9664   -9.8177
            14  C8x C    20.7654  -11.8814
            15  C6a C    12.4295   -9.7887
            16  C8y C    21.9664  -11.2051
            17  O0  O    11.0129   -9.1591 #-
            18  O6a O    12.4295  -11.2110
            19  C1a C    23.1614  -11.9340
            20  Z   Na    8.6100   -9.2400 #+
            21  O0  O    21.7700  -14.9100
            22  O0  O    21.7700  -14.9100
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2


entry: D00159
name: --- - Frentizole (USAN)
formula: C15H13N3O2S
activity: Immunoregulator
kcf:
ATOM        21
            1   C8y C    18.0388  -16.6387
            2   C8x C    18.0388  -18.0390
            3   C8x C    19.2513  -18.7391
            4   C8y C    20.4640  -18.0390
            5   C8y C    20.4640  -16.6387
            6   C8x C    19.2513  -15.9386
            7   N5x N    21.7958  -18.4717
            8   C8y C    22.6188  -17.3388
            9   S2x S    21.7958  -16.2060
            10  N1b N    24.0130  -17.3388
            11  O2a O    16.8262  -15.9386
            12  C1a C    15.6129  -16.6391
            13  C5a C    24.7132  -16.1260
            14  N1b N    26.1126  -16.1260
            15  O5a O    24.0124  -14.9122
            16  C8y C    26.8133  -14.9125
            17  C8x C    28.2128  -14.9125
            18  C8x C    28.9129  -13.7000
            19  C8x C    28.2128  -12.4874
            20  C8x C    26.8133  -12.4874
            21  C8x C    26.1132  -13.7000
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1


entry: D00161
name: --- - Mercaptopurine hydrate (JP15) - Mercaptopurine (USP) - Purinethol (TN)
formula: C5H4N4S. H2O
activity: Antineoplastic
remark: Therapeutic category: 4221
kcf:
ATOM        11
            1   C8y C    16.7470  -14.7574
            2   C8y C    16.7470  -16.0729
            3   C8y C    15.6049  -14.1117
            4   N4x N    17.8831  -14.0997
            5   N5x N    15.6049  -16.7428
            6   N5x N    19.0252  -16.0729
            7   N4x N    14.4808  -14.7574
            8   S0  S    15.6049  -12.8082
            9   C8x C    19.0252  -14.7574
            10  C8x C    14.4808  -16.0729
            11  O0  O    22.3998  -14.8867
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6   9 2
            11    7  10 1


entry: D00164
name: --- - Retinol palmitate (JP15) - Aquasol A (TN)
formula: C36H60O2
remark: Same as: C02588 Therapeutic category: 3111
kcf:
ATOM        38
            1   C2y C     8.8656  -14.2444
            2   C1z C     8.8656  -15.6416
            3   C2y C     7.6507  -13.5493
            4   C2b C    10.0671  -13.5425
            5   C1x C     7.6507  -16.3573
            6   C1a C     8.8725  -17.4507
            7   C1a C    10.1752  -15.2502
            8   C1x C     6.4425  -14.2444
            9   C1a C     7.6440  -12.1587
            10  C2b C    11.2686  -14.2378
            11  C1x C     6.4425  -15.6416
            12  C2c C    12.4701  -13.5358
            13  C2b C    13.6716  -14.2309
            14  C1a C    12.4634  -12.1521
            15  C2b C    14.8731  -13.5290
            16  C2b C    16.0746  -14.2243
            17  C2c C    17.2760  -13.5223
            18  C2b C    18.4775  -14.2176
            19  C1a C    17.2692  -12.1386
            20  C1b C    19.6790  -13.5155
            21  O7a O    20.8805  -14.2041
            22  C7a C    22.0820  -13.5088
            23  C1b C    23.2835  -14.2041
            24  O7a O    22.0820  -12.1182
            25  C1b C    24.4848  -13.5088
            26  C1b C    25.6863  -14.2041
            27  C1b C    26.8877  -13.5088
            28  C1b C    28.0892  -14.2041
            29  C1b C    29.2907  -13.5088
            30  C1b C    30.4720  -14.1972
            31  C1b C    30.4720  -15.5878
            32  C1b C    29.2705  -16.2763
            33  C1b C    28.0691  -15.5810
            34  C1b C    26.8676  -16.2694
            35  C1b C    25.6661  -15.5810
            36  C1b C    24.4646  -16.2694
            37  C1b C    23.2631  -15.5743
            38  C1a C    22.0616  -16.2694
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38    8  11 1


entry: D00165
name: --- - Hydrocortisone acetate (JP15/USP) - Carmol-HC (TN)
formula: C23H32O6
activity: Glucocorticoid
remark: Same as: C02821 Therapeutic category: 1315 2646
comment:
Component of Coly-mycin S (TN), Despa (TN), Fradiomycin celludent (TN), Hinoporon (TN), Strong restamin cortisone (TN), Tetra cortisone (TN), Terra-cortril (TN), Tetrazol (TN)

kcf:
ATOM        29
            1   C1x C     7.9800  -12.7400
            2   C5x C     7.9800  -14.1400
            3   C2x C     9.1924  -14.8400
            4   C2y C    10.4049  -14.1400
            5   C1z C    10.4049  -12.7400
            6   C1x C     9.1924  -12.0400
            7   C1x C    11.6173  -14.8400
            8   C1x C    12.8297  -14.1400
            9   C1y C    12.8297  -12.7400
            10  C1y C    11.6173  -12.0400
            11  C1y C    14.0422  -12.0400
            12  C1z C    14.0422  -10.6400
            13  C1x C    12.8297   -9.9400
            14  C1y C    11.6173  -10.6400
            15  C1x C    15.3737  -12.4726
            16  C1x C    16.1966  -11.3400
            17  C1z C    15.3737  -10.2074
            18  O5x O     6.7676  -14.8400
            19  C1a C    10.4049  -11.3400
            20  O1a O    10.4069   -9.9412
            21  C1a C    14.0422   -9.2400
            22  C5a C    15.3737   -8.4574
            23  C1b C    16.6001   -7.7490
            24  O5a O    14.1864   -7.7720
            25  O7a O    17.8140   -8.4495
            26  C7a C    18.9919   -7.7691
            27  C1a C    20.1883   -8.4597
            28  O7a O    18.9917   -6.3702
            29  O1a O    16.7260   -9.8450
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   17  22 1 #Up
            32   17  29 1 #Down


entry: D00167
name: --- - Dimercaprol (JP15/USP) - BAL (TN)
formula: C3H8OS2
activity: Antidote [to arsenic and gold and mercury poisoning]
remark: Same as: C02924 Therapeutic category: 3923
kcf:
ATOM        6
            1   C1c C    30.1002  -15.0502
            2   C1b C    31.3093  -14.3493
            3   C1b C    28.8854  -14.3493
            4   S1a S    30.0944  -16.4520
            5   O1a O    32.5241  -15.0502
            6   S1a S    27.6820  -15.0560
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1


entry: D00168
name: --- - Cytarabine (JP15/USP) - Depocyt (TN)
formula: C9H13N3O5
activity: Antineoplastic; Antiviral
remark: Same as: C02961 Therapeutic category: 4224
kcf:
ATOM        17
            1   C1y C    24.1486  -14.9445
            2   N4y N    25.4825  -14.5117
            3   O2x O    23.0137  -14.1196
            4   C1y C    23.7158  -16.2727
            5   C1y C    21.8786  -14.9445
            6   C1y C    22.3116  -16.2727
            7   O1a O    24.5348  -17.4078
            8   C1b C    20.5447  -14.5117
            9   O1a O    21.4925  -17.4078
            10  O1a O    19.5091  -15.4535
            11  C8x C    25.4825  -13.1117
            12  C8y C    26.6949  -15.2117
            13  N5x N    27.9074  -14.5117
            14  C8y C    27.9074  -13.1117
            15  C8x C    26.6949  -12.4117
            16  O5x O    26.6946  -16.5898
            17  N1a N    29.1463  -12.3967
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10    5   6 1
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1


entry: D00169
name: --- - Meclofenamate sodium (USP) - Meclofenamate sodium monohydrate - Meclomen (TN)
formula: C14H10Cl2NO2. Na. H2O
activity: Anti-inflammatory
remark: Therapeutic category: 1141
kcf:
ATOM        21
            1   C8y C    25.5707  -19.5008
            2   N1b N    24.3588  -18.8040
            3   C8y C    26.7826  -18.8040
            4   C8y C    25.5648  -20.9000
            5   C8y C    23.1469  -19.5008
            6   C8y C    27.9945  -19.5008
            7   X   Cl   26.7767  -17.3989
            8   C8x C    26.7767  -21.6025
            9   X   Cl   24.3529  -21.5966
            10  C8y C    21.9350  -18.7982
            11  C8x C    23.1469  -20.9000
            12  C8x C    27.9945  -20.9057
            13  C1a C    29.2064  -18.8040
            14  C8x C    20.7232  -19.5008
            15  C6a C    21.9410  -17.3989
            16  C8x C    21.9350  -21.6025
            17  C8x C    20.7232  -20.9000
            18  O6a O    20.7291  -16.6964
            19  O0  O    23.1529  -16.7023 #-
            20  Z   Na   24.7552  -16.5141 #+
            21  O0  O    30.6600  -20.8600
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 2
            18   15  19 1
            19    8  12 2
            20   16  17 1


entry: D00172
formula: C1982H3054N560O618S28
remark: Same as: C03378 Therapeutic category: 6343
name:
--- 
- Eptacog alfa (activated) (genetical recombination) (JAN)
- Coagulation Factor VIIa
- Novo- seven (TN)


entry: D00173
name: --- - Evodia fruit (JP15) - Limonin
formula: C26H30O8
remark: Same as: C03514 Therapeutic category: 5100
comment: Evodin: major constituent of Evodia fruit
kcf:
ATOM        34
            1   C1z C    19.3470  -17.9501
            2   C1z C    18.1356  -18.6604
            3   C1y C    20.5710  -18.6540
            4   C1z C    19.3470  -16.5485
            5   O2x O    19.3406  -19.3262
            6   C1y C    16.9243  -17.9691
            7   C5x C    18.1356  -20.0556
            8   C1a C    17.5693  -17.2842
            9   C7x C    21.7886  -17.9564
            10  C1y C    20.5583  -15.8382
            11  C1x C    18.1166  -15.8636
            12  C1a C    19.3406  -15.1659
            13  C1z C    15.7319  -18.6604
            14  C1x C    16.9053  -16.5739
            15  C1x C    16.9243  -20.7595
            16  O5x O    19.3279  -20.7406
            17  O7x O    21.7823  -16.5420
            18  O7x O    22.9874  -18.6477
            19  C8y C    20.5519  -14.4557
            20  C1y C    15.7319  -20.0556
            21  C1y C    14.4066  -18.2418
            22  C1x C    16.7530  -17.7028
            23  C8x C    19.4294  -13.6501
            24  C8x C    21.6681  -13.6374
            25  C1z C    14.4001  -20.4869
            26  O2x O    13.5948  -19.3516
            27  C1x C    14.0958  -16.8782
            28  O7x O    16.4424  -16.3392
            29  C8x C    19.8607  -12.3373
            30  O2x O    21.2243  -12.3310
            31  C1a C    13.1443  -21.3113
            32  C1a C    14.4056  -22.1295
            33  C7x C    15.1042  -15.9397
            34  O7x O    14.7934  -14.5951
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   10  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1
            32   27  33 1
            33   33  34 2
            34    3   5 1 #Up
            35   10  17 1
            36   11  14 1
            37   15  20 1
            38   25  26 1
            39   28  33 1
            40   29  30 1


entry: D00175
name: --- - L-Carbocisteine (JP15) - Mucodyne (TN)
formula: C5H9NO4S
remark: Same as: C03727 Therapeutic category: 2233
kcf:
ATOM        11
            1   O6a O    16.7300  -10.2200
            2   C6a C    17.9424  -10.9200
            3   C1b C    19.1549  -10.2200
            4   S2a S    20.3673  -10.9200
            5   C1b C    21.5797  -10.2200
            6   C1c C    22.7922  -10.9200
            7   C6a C    24.0046  -10.2200
            8   O6a O    25.2170  -10.9200
            9   O6a O    17.9424  -12.3198
            10  N1a N    22.7922  -12.3197
            11  O6a O    24.0046   -8.8200
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     6  10 1 #Up
            10    7  11 2


entry: D00179
name: --- - Androstenediol (JAN) - Tetrabol (TN)
formula: C19H30O2
remark: Same as: C04295 Therapeutic category: 2649
comment: Component of Metharmon-F (TN)
kcf:
ATOM        21
            1   C1x C    14.4143  -18.2557
            2   C1y C    14.4143  -19.6270
            3   C1x C    15.6017  -20.3125
            4   C2y C    16.7893  -19.6270
            5   C1z C    16.7893  -18.2557
            6   C1x C    15.6017  -17.5701
            7   C2x C    17.9768  -20.3125
            8   C1x C    19.1644  -19.6270
            9   C1y C    19.1644  -18.2557
            10  C1y C    17.9768  -17.5701
            11  C1y C    20.3519  -17.5701
            12  C1z C    20.3519  -16.1989
            13  C1x C    19.1644  -15.5133
            14  C1x C    17.9768  -16.1989
            15  C1x C    22.7269  -17.5701
            16  C1x C    22.7269  -16.1989
            17  C1y C    21.5393  -15.5133
            18  C1a C    16.7910  -16.8845
            19  C1a C    20.3563  -14.8277
            20  O1a O    21.5442  -14.1421
            21  O1a O    13.2059  -20.3249
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 1 #Up


entry: D00181
name: --- - Argatroban (JAN/USAN) - Novastan (TN)
formula: C23H36N6O5S. H2O
activity: Anticoagulant
remark: Therapeutic category: 2190
comment: direct thrombin inhibitor
kcf:
ATOM        36
            1   C8y C    23.8999  -20.7617
            2   C8y C    22.6866  -20.0558
            3   C8y C    23.8940  -22.1673
            4   N1x N    25.1189  -20.0618
            5   S4a S    22.6926  -18.6620
            6   C8x C    21.4735  -20.7617
            7   C8x C    22.6866  -22.8613
            8   C1x C    25.1073  -22.8672
            9   C1x C    26.3320  -20.7734
            10  N1b N    23.8999  -17.9678
            11  O3c O    21.4852  -17.9620
            12  O3c O    23.9700  -19.4428
            13  C8x C    21.4735  -22.1673
            14  C1y C    26.3263  -22.1789
            15  C1c C    23.8999  -16.5738
            16  C1a C    27.5278  -22.8789
            17  C5a C    25.1130  -15.8739
            18  C1b C    22.6926  -15.8739
            19  N1y N    26.3204  -16.5738
            20  O5a O    25.1130  -14.4800
            21  C1b C    21.4852  -16.5681
            22  C1y C    27.5220  -15.8739
            23  C1x C    26.3088  -17.9620
            24  C1b C    20.2779  -15.8682
            25  C1x C    28.7294  -16.5738
            26  C6a C    27.5220  -14.4800
            27  C1x C    27.5161  -18.6620
            28  N1b N    19.0706  -16.5681
            29  C1y C    28.7294  -17.9678
            30  O6a O    28.7294  -13.7801
            31  O6a O    26.3088  -13.7801
            32  C2c C    17.8631  -15.8682
            33  C1a C    29.9365  -18.6677
            34  N1a N    16.6500  -16.5621
            35  N2a N    17.8631  -14.4684
            36  O0  O    32.1636  -21.1722
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1 #Down
            33   32  34 1
            34   32  35 2
            35    7  13 2
            36    9  14 1
            37   27  29 1


entry: D00183
name: --- - Nalidixic acid (JP15/USP) - NegGram (TN) - NA
formula: C12H12N2O3
activity: Antibacterial
remark: Same as: C05079 Therapeutic category: 6241
kcf:
ATOM        17
            1   C8y C    24.4685  -17.3910
            2   C8y C    24.4685  -15.9905
            3   N4y N    25.6963  -18.1008
            4   N5x N    23.2472  -18.1071
            5   C8y C    25.6836  -15.2743
            6   C8x C    23.2472  -15.2936
            7   C8x C    26.8773  -17.3975
            8   C1b C    25.6899  -19.4883
            9   C8y C    22.0386  -17.3910
            10  C8y C    26.9113  -15.9776
            11  O5x O    25.6770  -13.8803
            12  C8x C    22.0386  -15.9905
            13  C1a C    24.4878  -20.1854
            14  C1a C    20.8301  -18.0816
            15  C6a C    28.1134  -15.2807
            16  O6a O    29.3221  -15.9713
            17  O6a O    28.1706  -13.8868
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 2
            18    9  12 1


entry: D00184
name: --- - Ciclosporin (JP15) - Cyclosporine (USP) - Sandimmune (TN) - Neoral (TN)
formula: C62H111N11O12
activity: Immunosuppressant
remark: Same as: C05086 Therapeutic category: 1319 3999
kcf:
ATOM        85
            1   C1y C    28.1636  -12.7243
            2   N1y N    27.0718  -13.3558
            3   C5x C    29.2552  -13.3558
            4   C1c C    28.1636  -11.4670
            5   C5x C    25.9801  -12.7243
            6   C1a C    27.0718  -14.6131
            7   N1x N    30.3469  -12.7243
            8   O5x O    29.2552  -14.6131
            9   C1c C    29.2552  -10.8353
            10  O1a O    27.0718  -10.8353
            11  C1y C    24.8884  -13.3558
            12  O5x O    25.9801  -11.4670
            13  C1y C    31.4386  -13.3558
            14  C1a C    30.3469  -11.4670
            15  N1y N    23.7969  -12.7243
            16  C1c C    24.9524  -15.0494
            17  C5x C    32.5303  -12.7243
            18  C1b C    31.4386  -14.6131
            19  C5x C    22.7052  -13.3558
            20  C1a C    23.7969  -11.4670
            21  C1a C    23.8607  -15.6811
            22  C1a C    26.0440  -15.6811
            23  N1y N    33.6219  -13.3558
            24  O5x O    32.5303  -11.4670
            25  C1y C    21.6136  -12.7243
            26  O5x O    22.7052  -14.6131
            27  C1x C    33.6219  -14.6131
            28  C1a C    34.7137  -12.7243
            29  N1y N    20.5219  -13.3558
            30  C1b C    21.6136  -11.4670
            31  C5x C    34.7137  -15.2449
            32  C5x C    20.5219  -16.7532
            33  C1a C    19.2584  -13.3558
            34  C1c C    20.5219  -10.8353
            35  N1y N    34.7075  -16.8653
            36  O5x O    35.8054  -14.6131
            37  C1y C    19.4302  -18.5750
            38  C1a C    20.5219   -9.5720
            39  C1a C    19.4302  -11.4670
            40  C1y C    34.7137  -19.8322
            41  C1a C    35.9525  -16.8677
            42  N1y N    19.4302  -19.8322
            43  C1b C    18.3385  -17.9432
            44  C5x C    33.6219  -20.4640
            45  C1b C    35.8054  -20.4640
            46  C5x C    20.5219  -20.4640
            47  C1a C    18.3385  -20.4640
            48  C1c C    17.2468  -18.5750
            49  N1x N    32.5303  -19.8322
            50  O5x O    33.6219  -21.7213
            51  C1c C    36.8971  -19.8322
            52  C1y C    21.6136  -19.8322
            53  O5x O    20.5219  -21.7213
            54  C1a C    16.1552  -17.9432
            55  C1y C    31.4386  -20.4640
            56  C1a C    37.9888  -20.4640
            57  C1a C    36.8971  -18.5750
            58  N1x N    22.7052  -20.4640
            59  C1a C    21.6136  -18.6450
            60  C5x C    30.3469  -19.8322
            61  C1c C    31.4631  -22.1013
            62  C5x C    23.7969  -19.8322
            63  N1y N    29.2552  -20.4640
            64  O5x O    30.3469  -18.5750
            65  C1a C    30.2978  -23.0643
            66  C1a C    32.5731  -22.9662
            67  C1y C    24.8884  -20.4640
            68  O5x O    23.7969  -18.5750
            69  C1y C    28.1636  -19.8322
            70  C1a C    29.2552  -21.7213
            71  N1x N    25.9801  -19.8322
            72  C1a C    24.8884  -21.7213
            73  C5x C    27.0718  -20.4640
            74  C1b C    28.1636  -17.4739
            75  O5x O    27.0718  -21.7213
            76  C1c C    29.2552  -16.8421
            77  C1a C    29.2492  -15.5788
            78  C1a C    30.3469  -17.4678
            79  C1a C    32.6521  -15.3129
            80  C1a C    17.2463  -19.9498
            81  O5x O    21.7154  -17.4420
            82  C1b C    29.2552   -9.4500
            83  C2b C    30.4713   -8.7480
            84  C2b C    31.6685   -9.4394
            85  C1a C    32.8550   -8.7544
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1


entry: D00185
name: --- - Estriol (JP15/USP) - Estriel (TN)
formula: C18H24O3
activity: Estrogen
remark: Same as: C05141 Therapeutic category: 2475 2529
kcf:
ATOM        21
            1   C8x C    37.3114  -16.3118
            2   C8y C    37.3114  -17.7120
            3   C8x C    38.5240  -18.4121
            4   C8y C    39.7366  -17.7120
            5   C8y C    39.7366  -16.3118
            6   C8x C    38.5240  -15.6118
            7   C1x C    40.9491  -18.4121
            8   C1x C    42.1617  -17.7120
            9   C1y C    42.1617  -16.3118
            10  C1y C    40.9491  -15.6118
            11  C1y C    43.3743  -15.6118
            12  C1z C    43.3743  -14.2116
            13  C1x C    42.1617  -13.5115
            14  C1x C    40.9491  -14.2116
            15  C1x C    44.7060  -16.0444
            16  C1y C    45.5290  -14.9117
            17  C1y C    44.7060  -13.7789
            18  O1a O    36.0989  -18.4121
            19  C1a C    43.3743  -12.8114
            20  O1a O    45.1374  -12.4513
            21  O1a O    46.9290  -14.9117
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   16  21 1 #Down


entry: D00186
name: --- - Ciprofloxacin (JAN/USP) - Cipro IV (TN) - CPFX
formula: C17H18FN3O3
activity: Antibacterial
remark: Same as: C05349 Therapeutic category: 6241 7290
kcf:
ATOM        24
            1   C8y C    19.6700   -6.0900
            2   C8y C    19.6700   -7.4900
            3   C8x C    20.8600   -8.1900
            4   C8y C    22.1200   -7.4900
            5   C8y C    22.1200   -6.0900
            6   C8x C    20.8600   -5.3900
            7   N4y N    23.3100   -8.1900
            8   C8x C    24.5000   -7.4900
            9   C8y C    24.5000   -6.0900
            10  C8y C    23.3100   -5.3900
            11  N1y N    18.4800   -8.1900
            12  C1x C    17.2900   -7.4900
            13  C1x C    16.0300   -8.1900
            14  N1x N    16.0300   -9.5900
            15  C1x C    17.2200  -10.2900
            16  C1x C    18.4800   -9.5900
            17  X   F    18.4800   -5.3900
            18  O5x O    23.3100   -3.9900
            19  C6a C    25.6900   -5.3900
            20  O6a O    26.8800   -6.0900
            21  O6a O    25.6900   -3.9900
            22  C1y C    23.3100   -9.5900
            23  C1x C    24.0100  -10.7800
            24  C1x C    22.6100  -10.7800
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1


entry: D00187
name: --- - Ergocalciferol (JP15/USP) - Calciferol (TN) - Drisdol (TN)
formula: C28H44O
activity: Vitamin [antirachitic]
remark: Same as: C05441 Therapeutic category: 3112
kcf:
ATOM        29
            1   C1z C    28.9215  -13.3387
            2   C1y C    28.9156  -14.7104
            3   C1y C    30.1122  -12.6616
            4   C1x C    27.7483  -12.6558
            5   C1a C    28.9099  -11.9731
            6   C2y C    27.7483  -15.3933
            7   C1x C    31.2913  -14.7162
            8   C1x C    31.3030  -13.3504
            9   C1c C    30.1005  -11.2900
            10  C1x C    26.5575  -13.3387
            11  C2b C    27.7483  -16.7592
            12  C1x C    26.5575  -14.7104
            13  C2b C    31.2854  -10.5955
            14  C1a C    28.9099  -10.6129
            15  C2b C    26.5634  -17.4478
            16  C2b C    32.4703  -11.2667
            17  C1c C    33.6552  -10.5722
            18  C1c C    34.8400  -11.2493
            19  C1a C    33.6435   -9.2064
            20  C1a C    36.0249  -10.5546
            21  C1a C    34.8517  -12.6150
            22  C2y C    25.3343  -16.7019
            23  C1x C    25.3644  -15.3302
            24  C1y C    24.1676  -14.6037
            25  C1x C    22.8701  -15.2769
            26  C1x C    22.9100  -16.6486
            27  C2y C    24.1067  -17.3750
            28  C2a C    24.0760  -18.7600
            29  O1a O    24.2133  -13.2314
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 1
            21    7   8 1
            22   10  12 1
            23   15  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 2
            31   24  29 1 #Down


entry: D00188
name: --- - Cholecalciferol (JP15/USP) - Delta-D (TN)
formula: C27H44O
activity: Vitamin [antirachitic]
remark: Same as: C05443 Therapeutic category: 3112
kcf:
ATOM        28
            1   C1z C    26.5324  -14.6653
            2   C1y C    26.5265  -16.0209
            3   C1y C    27.7142  -13.9932
            4   C1x C    25.3621  -13.9875
            5   C1a C    26.5209  -13.3039
            6   C2y C    25.3621  -16.6987
            7   C1x C    28.8845  -16.0324
            8   C1x C    28.8903  -14.6768
            9   C1c C    27.7142  -12.6028
            10  C1x C    24.1803  -14.6653
            11  C2b C    25.3680  -18.0602
            12  C1x C    24.1803  -16.0209
            13  C1b C    28.8730  -11.9367
            14  C1a C    26.5150  -11.9598
            15  C2b C    24.1861  -18.7438
            16  C1b C    30.0547  -12.6087
            17  C1b C    31.2251  -11.9192
            18  C1c C    32.4068  -12.5855
            19  C1a C    33.5772  -11.8960
            20  C1a C    32.4184  -13.9469
            21  C2y C    22.9911  -18.0576
            22  C1x C    22.9885  -16.6355
            23  C1y C    21.7822  -15.9420
            24  C1x C    20.5786  -16.6399
            25  C1x C    20.5813  -18.0621
            26  C2y C    21.7875  -18.7554
            27  C2a C    21.7898  -20.1134
            28  O1a O    21.7797  -14.5482
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20    7   8 1
            21   10  12 1
            22   15  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 2
            30   23  28 1 #Down


entry: D00189
name: --- - Pregnanediol (JAN) - Diol (TN)
formula: C21H36O2
remark: Same as: C05484 Therapeutic category: 2479
kcf:
ATOM        23
            1   C1y C    22.6159  -19.0184
            2   C1y C    23.8250  -19.7126
            3   C1z C    21.3942  -19.7126
            4   C1x C    22.6159  -17.6208
            5   C1y C    25.0561  -19.0184
            6   C1x C    23.8250  -21.1195
            7   C1y C    21.4485  -21.0944
            8   C1x C    20.1851  -19.0184
            9   C1x C    23.8250  -16.9299
            10  C1z C    25.0686  -17.6366
            11  C1x C    26.3752  -19.4393
            12  C1x C    22.6159  -21.8105
            13  C1x C    20.1725  -21.7916
            14  C1x C    18.9602  -19.7126
            15  C1y C    26.3909  -17.2157
            16  C1x C    27.1634  -18.3149
            17  C1y C    18.9476  -21.0944
            18  O1a O    17.6945  -21.7916
            19  C1a C    21.3942  -18.3126
            20  C1a C    25.0686  -16.2366
            21  C1c C    26.3909  -15.7457
            22  C1a C    27.6008  -15.0472
            23  O1a O    25.1797  -15.0463
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Down
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1
            22    3  19 1 #Up
            23   10  20 1 #Up
            24   15  21 1
            25   21  22 1
            26   21  23 1 #Up


entry: D00193
name: --- - Panthenol (JAN) - Dexpanthenol (USP) - Ilopan (TN)
formula: C9H19NO4
activity: Cholinergic
remark: Same as: C05944 Therapeutic category: 3133
kcf:
ATOM        14
            1   O1a O    14.7700   -9.7300
            2   C1b C    15.9824   -9.0300
            3   C1d C    17.1949   -9.7300
            4   C1c C    18.4073   -9.0300
            5   C5a C    19.6197   -9.7300
            6   N1b N    20.8322   -9.0300
            7   C1b C    22.0446   -9.7300
            8   C1b C    23.2570   -9.0300
            9   C1b C    24.4695   -9.7300
            10  O1a O    25.6819   -9.0300
            11  C1a C    16.2049  -10.8599
            12  C1a C    18.1848  -10.8599
            13  O1a O    18.4073   -7.6300
            14  O5a O    19.6197  -11.1299
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 1
            11    3  12 1
            12    4  13 1 #Up
            13    5  14 2


entry: D00195
name: --- - Codeine (USP)
formula: C18H21NO3. H2O
activity: Antitussive; Analgesic [narcotic]
remark: Therapeutic category: 2242 8115
comment: Component of Brontex (TN)
kcf:
ATOM        23
            1   O0  O    32.4662  -13.2509
            2   C1z C    24.7589  -14.6309
            3   C8y C    24.7589  -13.3059
            4   C1y C    25.9444  -15.3282
            5   C1y C    23.6431  -15.2585
            6   C1x C    25.9444  -14.0033
            7   C8y C    23.6431  -12.6783
            8   C8y C    25.9444  -12.6783
            9   C1y C    27.0602  -14.6309
            10  C2x C    25.9444  -16.5835
            11  O2x O    22.3182  -13.9335
            12  C1y C    23.6431  -16.5835
            13  C1x C    28.1759  -14.0033
            14  C8y C    23.6431  -11.3533
            15  C1x C    27.0602  -13.3756
            16  C8x C    25.9444  -11.3533
            17  N1y N    28.1759  -15.3282
            18  C2x C    24.7589  -17.2808
            19  O1a O    22.5274  -17.2808
            20  C8x C    24.8286  -10.7257
            21  O2a O    22.5274  -10.7257
            22  C1a C    21.3419  -11.3533
            23  C1a C    29.5759  -15.3282
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1


entry: D00196
name: --- - Physostigmine (USP) - Eserine (TN)
formula: C15H21N3O2
activity: Cholinergic [ophthalmic]
remark: Same as: C06535 Therapeutic category: 1190 1312
kcf:
ATOM        20
            1   C1z C    27.2610  -17.9713
            2   C8y C    26.0024  -18.3908
            3   C1y C    28.1001  -19.0901
            4   C1x C    28.1001  -16.7825
            5   C1a C    26.4219  -16.8525
            6   C8y C    26.0024  -19.7893
            7   C8x C    24.7437  -17.6916
            8   N1y N    27.2610  -20.2089
            9   N1y N    29.4287  -18.6705
            10  C1x C    29.4287  -17.2021
            11  C8x C    24.7437  -20.4886
            12  C8y C    23.4851  -18.3908
            13  C1a C    27.6806  -21.5375
            14  C8x C    23.4851  -19.7893
            15  O7a O    22.2963  -17.6916
            16  C7a C    21.1076  -18.3908
            17  N1b N    19.9188  -17.6916
            18  O7a O    21.1076  -19.7893
            19  C1a C    18.6602  -18.3908
            20  C1a C    30.5475  -19.4397
BOND        22
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 2
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 1
            12    2   7 2
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 2
            17    7  12 1
            18    8  13 1
            19   11  14 1
            20   12  15 1
            21   15  16 1
            22    9  20 1


entry: D00197
name: --- - Reserpine (JP15/USP) - Serpalan (TN) - Apoplon (TN)
formula: C33H40N2O9
activity: Antihypertensive
remark: Same as: C06539 Therapeutic category: 2143
comment: Component of Esidri (TN), Behyd RA (TN)
kcf:
ATOM        44
            1   C8y C    12.3169  -18.2242
            2   C8y C    10.9604  -18.6456
            3   C8y C    13.1419  -19.3760
            4   C1x C    12.8867  -16.9349
            5   C8y C    10.9635  -20.0652
            6   C8x C     9.7345  -17.9429
            7   N4x N    12.2973  -20.5160
            8   C1x C    14.2992  -16.9328
            9   C8x C     9.7418  -20.7737
            10  C8x C     8.5165  -18.6561
            11  C8y C     8.5206  -20.0674
            12  N1y N    15.1291  -18.0109
            13  C1y C    14.5367  -19.3648
            14  C1x C    15.3523  -20.4494
            15  C1x C    16.5369  -18.0228
            16  C1y C    17.3525  -18.9663
            17  C1y C    16.7604  -20.4570
            18  C1y C    17.5724  -21.3979
            19  C1y C    18.9762  -21.4120
            20  C1y C    19.5681  -19.9917
            21  C1x C    18.7564  -18.9802
            22  O2a O     7.3032  -20.7720
            23  C7a C    16.9815  -22.6744
            24  O7a O    20.9691  -20.0060
            25  O7a O    15.5808  -22.6601
            26  O7a O    17.7917  -23.8244
            27  C7a C    21.5353  -18.5839
            28  O2a O    19.7862  -22.4209
            29  C1a C    21.1872  -22.3642
            30  C1a C    17.2010  -25.1008
            31  C1a C     6.0844  -20.0700
            32  C8y C    22.9344  -18.5196
            33  O7a O    20.7744  -17.4570
            34  C8x C    23.7104  -19.7319
            35  C8y C    25.1089  -19.7378
            36  C8y C    25.7527  -18.4945
            37  C8y C    24.9766  -17.2823
            38  C8x C    23.5781  -17.2764
            39  O2a O    25.6510  -16.0559
            40  O2a O    27.1591  -18.5001
            41  O2a O    25.8405  -20.9463
            42  C1a C    27.2299  -20.9174
            43  C1a C    27.8113  -17.1707
            44  C1a C    27.0200  -16.0268
BOND        49
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   32  38 1
            44   37  39 1
            45   36  40 1
            46   35  41 1
            47   41  42 1
            48   40  43 1
            49   39  44 1


entry: D00198
name: --- - Rescinnamine (JAN) - Tsuruselpi S (TN)
formula: C35H42N2O9
remark: Same as: C06540 Therapeutic category: 2143
kcf:
ATOM        46
            1   C8y C    11.9696   -5.6955
            2   C8y C    10.6128   -6.1170
            3   C8y C    12.7948   -6.8476
            4   C1x C    12.5395   -4.4059
            5   C8y C    10.6159   -7.5369
            6   C8x C     9.3866   -5.4141
            7   N4x N    11.9500   -7.9878
            8   C1x C    13.9524   -4.4038
            9   C8x C     9.3939   -8.2456
            10  C8x C     8.1684   -6.1275
            11  C8y C     8.1725   -7.5391
            12  N1y N    14.7825   -5.4821
            13  C1y C    14.1899   -6.8364
            14  C1x C    15.0057   -7.9212
            15  C1x C    16.1906   -5.4940
            16  C1y C    17.0064   -6.4378
            17  C1y C    16.4141   -7.9288
            18  C1y C    17.2263   -8.8699
            19  C1y C    18.6304   -8.8840
            20  C1y C    19.2225   -7.4634
            21  C1x C    18.4106   -6.4517
            22  O2a O     6.9548   -8.2439
            23  C7a C    16.6353  -10.1467
            24  O7a O    20.6238   -7.4777
            25  O7a O    15.2343  -10.1324
            26  O7a O    17.4457  -11.2970
            27  C7a C    21.1901   -6.0553
            28  O2a O    19.4406   -9.8931
            29  C1a C    20.8419   -9.8364
            30  C1a C    16.8548  -12.5737
            31  C1a C     5.7357   -7.5417
            32  C2b C    22.5895   -6.0610
            33  O7a O    20.4290   -4.9281
            34  C2b C    23.3018   -7.3071
            35  C8y C    24.7096   -7.3134
            36  C8x C    25.3902   -8.5736
            37  C8y C    26.7902   -8.5095
            38  C8y C    27.4953   -7.2999
            39  C8y C    26.8146   -6.1097
            40  C8x C    25.4146   -6.1038
            41  O2a O    27.5341   -9.7382
            42  C1a C    28.9098   -9.7094
            43  O2a O    28.9098   -7.3060
            44  C1a C    29.6265   -6.0773
            45  O2a O    27.5271   -4.8876
            46  C1a C    28.9100   -4.8937
BOND        51
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   37  41 1
            47   41  42 1
            48   38  43 1
            49   43  44 1
            50   39  45 1
            51   45  46 1


entry: D00199
name: --- - Ajmaline (JP15) - Ajimalin (TN)
formula: C20H26N2O2
remark: Same as: C06542 Therapeutic category: 2129
kcf:
ATOM        24
            1   C8x C     6.7200  -25.4100
            2   C8x C     6.7200  -26.8100
            3   C8x C     7.9324  -27.5100
            4   C8y C     9.1449  -26.8100
            5   C8y C     9.1449  -25.4100
            6   C8x C     7.9324  -24.7100
            7   N1y N    10.4764  -27.2426
            8   C1y C    11.2993  -26.1100
            9   C1z C    10.4764  -24.9774
            10  C1y C    12.6916  -25.9637
            11  N1y N    13.2610  -24.6847
            12  C1y C    12.4381  -23.5521
            13  C1x C    11.0458  -23.6984
            14  C1x C    13.9706  -26.5331
            15  C1y C    14.5400  -25.2541
            16  C1y C    15.8794  -25.0251
            17  C1y C    14.6005  -24.4557
            18  C1b C    17.2794  -25.0251
            19  C1y C    13.2329  -21.6781
            20  O1a O    15.8532  -23.7490
            21  C1y C    10.4764  -21.6874
            22  C1a C    10.4764  -28.6426
            23  O1a O     9.5030  -20.7171
            24  C1a C    17.9973  -26.2682
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1 #Down
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   16  18 1 #Up
            22   12  19 1 #Up
            23   15  19 1 #Up
            24   17  20 1 #Down
            25    9  21 1
            26   21  19 1
            27    7  22 1
            28   21  23 1 #Down
            29   18  24 1


entry: D00200
name: --- - Cianidanol (JAN)
formula: C15H14O6. H2O
kcf:
ATOM        22
            1   C1y C    27.6787  -16.3391
            2   C8y C    28.8964  -15.6399
            3   O2x O    26.4668  -15.6282
            4   C1y C    27.6727  -17.7374
            5   C8x C    28.8964  -14.2415
            6   C8x C    30.1082  -16.3507
            7   C8y C    25.2491  -16.3274
            8   C1x C    26.4552  -18.4307
            9   O1a O    28.8788  -18.4424
            10  C8y C    30.1142  -13.5423
            11  C8x C    31.3260  -15.6515
            12  C8y C    25.2432  -17.7315
            13  C8x C    24.0430  -15.6225
            14  C8y C    31.3260  -14.2474
            15  O1a O    30.1142  -12.1499
            16  C8y C    24.0430  -18.4250
            17  C8y C    22.8310  -16.3274
            18  O1a O    32.5380  -13.5540
            19  C8x C    22.8310  -17.7315
            20  O1a O    24.0430  -19.8233
            21  O1a O    21.6192  -15.6341
            22  O0  O    33.1800  -17.6400
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    8  12 1
            22   11  14 2
            23   17  19 2


entry: D00201
name: --- - Tetracycline (JAN/USP) - TC
formula: C22H24N2O8
activity: Anti-amebic; Antibacterial; Antirickettsial
remark: Same as: C06570 Therapeutic category: 6152
comment: Component of Tetrex (TN)
kcf:
ATOM        32
            1   C1y C    26.1736  -17.5845
            2   C1z C    26.1561  -18.9842
            3   C1x C    24.9730  -16.8757
            4   C1y C    27.3977  -16.9051
            5   C2y C    24.9438  -19.6696
            6   C5x C    27.3568  -19.6988
            7   O1a O    26.1385  -20.3782
            8   C1y C    23.7548  -17.5611
            9   C2y C    28.5925  -17.6197
            10  N1c N    27.4152  -15.5052
            11  C2y C    23.7431  -18.9608
            12  O1a O    24.9378  -21.0751
            13  C2y C    28.5750  -19.0194
            14  O5x O    27.4034  -21.0985
            15  C1z C    22.5424  -16.8582
            16  O1a O    29.8166  -16.9403
            17  C1a C    28.6393  -14.8201
            18  C1a C    26.2146  -14.7849
            19  C5x C    22.5307  -19.6579
            20  C5a C    29.7756  -19.7340
            21  C8y C    21.3301  -17.5551
            22  C1a C    22.5482  -15.4585
            23  C8y C    21.3241  -18.9550
            24  O5x O    22.5307  -21.0635
            25  N1a N    30.9997  -19.0546
            26  O5a O    29.7581  -21.1396
            27  C8x C    20.1177  -16.8523
            28  C8y C    20.1177  -19.6579
            29  C8x C    18.8995  -17.5551
            30  C8x C    18.8995  -18.9550
            31  O1a O    20.1234  -21.0576
            32  O1a O    21.3300  -16.1582
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up


entry: D00203
name: --- - Amphotericin B (JP15/USP) - Fungizone (TN) - Ambisome (TN) - AMPH-B
formula: C47H73NO17
activity: Antifungal
remark: Same as: C06573 Therapeutic category: 6173
kcf:
ATOM        65
            1   C1y C    30.5612  -15.1927
            2   C1y C    31.7786  -14.4858
            3   O2x O    29.3393  -14.4916
            4   C1x C    30.5612  -16.5890
            5   C1y C    31.7786  -13.0895
            6   C6a C    32.9945  -15.1869
            7   C1z C    29.3393  -13.0895
            8   C1y C    29.3510  -17.2901
            9   C1x C    30.5612  -12.3884
            10  O1a O    32.9886  -12.3826
            11  O6a O    32.9945  -16.5890
            12  O6a O    34.2047  -14.4858
            13  C1x C    28.1349  -12.3943
            14  O2a O    29.3568  -18.6922
            15  C2x C    28.1466  -16.6007
            16  C1y C    26.9246  -13.0952
            17  C1y C    28.1466  -19.3992
            18  C2x C    26.9363  -17.2959
            19  C1x C    25.7075  -12.4001
            20  O1a O    26.9246  -14.4975
            21  C1y C    28.1525  -20.8083
            22  O2x O    26.9363  -18.6982
            23  C2x C    25.7261  -16.6136
            24  C1y C    24.4973  -13.1012
            25  C1y C    26.9423  -21.5096
            26  O1a O    29.3698  -21.4965
            27  C1y C    25.7261  -19.3992
            28  C2x C    24.5090  -17.3147
            29  C1y C    23.2872  -12.4060
            30  O1a O    24.5032  -14.5033
            31  C1y C    25.7261  -20.8083
            32  N1a N    26.9423  -22.9115
            33  C1a C    24.5032  -18.7109
            34  C2x C    23.2988  -16.6194
            35  C1x C    22.0828  -13.1140
            36  O1a O    24.5090  -21.5153
            37  C2x C    22.0945  -17.3206
            38  C1x C    20.8654  -12.4187
            39  C2x C    20.8843  -16.6253
            40  C1y C    19.6552  -13.1200
            41  C2x C    19.6669  -17.3264
            42  C1x C    18.4450  -12.4247
            43  O1a O    19.6552  -14.5219
            44  C2x C    18.4567  -16.6311
            45  C1y C    17.2348  -13.1257
            46  C2x C    17.2465  -17.3323
            47  C1x C    16.0234  -12.4304
            48  O1a O    17.2407  -14.5279
            49  C2x C    16.0422  -16.6369
            50  C7x C    14.8132  -13.1317
            51  C2x C    14.8190  -17.3381
            52  O7x O    13.6030  -12.4364
            53  O7x O    14.8132  -14.5336
            54  C2x C    13.6089  -16.6428
            55  C1y C    12.3927  -13.1374
            56  C2x C    12.3986  -17.3440
            57  C1y C    12.3927  -14.5396
            58  C1a C    11.1755  -12.4364
            59  C1y C    11.1755  -16.6428
            60  C1y C    11.1755  -15.2408
            61  C1a C    13.4689  -15.3808
            62  C1a C     9.9736  -17.3440
            63  O1a O     9.9736  -14.5396
            64  O1a O    23.2799  -10.9903
            65  O1a O    29.3393  -11.5495
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    8  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1 #Down
            36   34  37 2
            37   35  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   42  45 1
            45   44  46 2
            46   45  47 1
            47   45  48 1 #Up
            48   46  49 1
            49   47  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   52  55 1
            55   54  56 2
            56   55  57 1
            57   55  58 1 #Down
            58   56  59 1
            59   57  60 1
            60   57  61 1 #Down
            61   59  62 1 #Down
            62   60  63 1 #Up
            63    7   9 1
            64   27  31 1
            65   59  60 1
            66   29  64 1 #Up
            67    7  65 1 #Up


entry: D00204
name: --- - Anhydrous ampicillin (JP15) - Ampicillin (USP) - Omnipen (TN)
formula: C16H19N3O4S
activity: Antibacterial
remark: Same as: C06574 Therapeutic category: 6131
comment: Component of Combipenix (TN) semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        24
            1   C1y C    28.4025  -14.8702
            2   C5x C    28.4025  -16.2751
            3   N1y N    29.8073  -16.2751
            4   C1y C    29.8073  -14.8702
            5   C1y C    31.1418  -16.6964
            6   C1z C    31.9845  -15.5725
            7   S2x S    31.1418  -14.4487
            8   C1a C    32.9680  -16.5559
            9   C1a C    32.9680  -14.5892
            10  C6a C    31.6334  -18.0309
            11  O6a O    33.0381  -18.0309
            12  O6a O    30.7905  -19.1546
            13  N1b N    27.2084  -14.1678
            14  C5a C    26.0144  -14.8702
            15  O5x O    27.2084  -16.9774
            16  O5a O    26.0144  -16.2751
            17  C1c C    24.7949  -14.1727
            18  C8y C    23.6026  -14.8679
            19  N1a N    24.7949  -12.7715
            20  C8x C    22.3890  -14.1673
            21  C8x C    21.1757  -14.8679
            22  C8x C    21.1757  -16.2692
            23  C8x C    22.3890  -16.9698
            24  C8x C    23.6026  -16.2692
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1


entry: D00205
name: --- - Oxytetracycline (JAN/USP) - Terramycin (TN) - OTC
formula: C22H24N2O9. 2H2O
activity: Antibacterial
remark: Therapeutic category: 1319 2639 6152
comment: Component of Terramycin (TN)
kcf:
ATOM        35
            1   C1y C    23.5228  -17.1261
            2   C1z C    23.4995  -18.5006
            3   C1y C    22.3405  -16.4272
            4   C1y C    24.7225  -16.4505
            5   C2y C    22.3112  -19.1762
            6   C5x C    24.6818  -19.2054
            7   O1a O    23.4878  -19.8693
            8   C1y C    21.1349  -17.1028
            9   O1a O    22.3288  -14.7610
            10  C2y C    25.8990  -17.1553
            11  N1c N    24.7400  -15.0760
            12  C2y C    21.1232  -18.4773
            13  O1a O    22.2996  -20.5566
            14  C2y C    25.8814  -18.5355
            15  O5x O    24.7284  -20.5799
            16  C1z C    19.9467  -16.4038
            17  O1a O    27.1104  -16.4854
            18  C1a C    25.9456  -14.4004
            19  C1a C    24.6817  -13.4103
            20  C5x C    19.9350  -19.1645
            21  C5a C    27.0696  -19.2403
            22  C8y C    18.7470  -17.0911
            23  C1a C    19.9526  -14.6095
            24  C8y C    18.7411  -18.4715
            25  O5x O    19.9293  -20.5449
            26  N1a N    28.2693  -18.5705
            27  O5a O    27.1163  -20.6206
            28  C8x C    17.5530  -16.4038
            29  C8y C    17.5530  -19.1588
            30  C8x C    16.3591  -17.0911
            31  C8x C    16.3591  -18.4715
            32  O1a O    17.5588  -20.5390
            33  O1a O    18.7342  -15.7038
            34  O0  O    32.6282  -17.4422
            35  O0  O    32.6282  -17.4422
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up


entry: D00206
name: --- - Imipenem (JP15/USP) - IPM
formula: C12H17N3O4S. H2O
activity: Antibacterial
remark: Therapeutic category: 6139
comment: Component of Tienam (TN)
kcf:
ATOM        21
            1   N1y N    19.2118  -17.6387
            2   C1y C    19.2061  -16.2408
            3   C2y C    20.5455  -18.0657
            4   C5x C    17.8021  -17.6446
            5   C1y C    17.8021  -16.2408
            6   C1x C    20.5397  -15.8079
            7   C2y C    21.3644  -16.9310
            8   C6a C    20.9784  -19.3937
            9   O5x O    16.8368  -18.6331
            10  C1c C    16.5796  -15.5329
            11  S2a S    22.7625  -16.9310
            12  O6a O    22.3531  -19.6802
            13  O6a O    20.0015  -20.3414
            14  C1a C    15.3629  -16.2349
            15  O1a O    16.5738  -14.1233
            16  C1b C    23.9733  -16.2349
            17  C1b C    25.1841  -16.9251
            18  N1b N    26.3892  -16.2231
            19  C2b C    27.7872  -16.2231
            20  N2a N    28.7816  -17.2175
            21  O0  O    32.7867  -17.1181
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20    4   5 1
            21    6   7 1


entry: D00208
name: --- - Mitomycin (USP) - Mitomycin C (JP15) - Muamycin (TN) - Mitomycin (TN) - MMC
formula: C15H18N4O5
activity: Antineoplastic
remark: Same as: C06681 Therapeutic category: 4231
kcf:
ATOM        24
            1   C1z C    26.7153  -18.5085
            2   N1y N    25.8935  -19.6917
            3   C1y C    28.0734  -18.9398
            4   C1y C    25.8935  -17.3777
            5   C2y C    24.5646  -19.2603
            6   C1x C    26.7445  -20.7467
            7   C1y C    28.0967  -20.3444
            8   N1x N    29.3090  -19.6509
            9   C2y C    24.5646  -17.8557
            10  C1b C    26.3074  -16.0547
            11  C5x C    23.3581  -19.9714
            12  C5x C    23.3581  -17.1213
            13  O7a O    25.3573  -15.0289
            14  C2y C    22.1049  -19.2953
            15  O5x O    23.3581  -21.3645
            16  C2y C    22.0875  -17.8674
            17  O5x O    23.3990  -15.7574
            18  C7a C    25.7537  -13.6360
            19  C1a C    20.8694  -20.0006
            20  N1a N    20.8694  -17.1796
            21  N1a N    27.1700  -13.3270
            22  O7a O    24.8443  -12.5926
            23  O2a O    27.4153  -17.2960
            24  C1a C    28.8400  -16.6662
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22    5   9 2
            23    6   7 1
            24    7   8 1
            25   14  16 2
            26    1  23 1 #Down
            27   23  24 1


entry: D00209
name: --- - Griseofulvin (JP15/USP) - Grisactin V (TN)
formula: C17H19ClO6
activity: Antifungal
remark: Same as: C06686 Therapeutic category: 6172
comment: Component of Fulvicin (TN), Grifulvin (TN), Grisactin (TN)
kcf:
ATOM        24
            1   C8x C    17.7800   -6.7200
            2   C8y C    17.7800   -8.1200
            3   C8y C    18.9924   -8.8200
            4   C8y C    20.2049   -8.1200
            5   C8y C    20.2049   -6.7200
            6   C8y C    18.9924   -6.0200
            7   O2x O    21.5364   -8.5526
            8   C1z C    22.3593   -7.4200
            9   C5x C    21.5364   -6.2874
            10  C1y C    23.0593   -8.6324
            11  C1x C    24.4593   -8.6324
            12  C5x C    25.1593   -7.4200
            13  C1x C    24.4593   -6.2076
            14  C1y C    23.0593   -6.2076
            15  O2a O    18.9924   -4.6202
            16  C1a C    17.7632   -3.9103
            17  O2a O    16.5676   -8.8200
            18  C1a C    15.3721   -8.1296
            19  X   Cl   18.9924  -10.2198
            20  O5x O    21.5364   -4.8874
            21  O2a O    23.0593   -4.8076
            22  C1a C    24.2401   -4.1260
            23  O5x O    26.5300   -7.4200
            24  C1a C    23.0593  -10.0324
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    8  14 1
            15    6  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1
            20    9  20 2
            21   14  21 1
            22   21  22 1
            23   12  23 2
            24    8   9 1 #Up
            25    8   7 1 #Down
            26   10  24 1 #Up


entry: D00212
name: --- - Vancomycin (USP) - Vancocin (TN)
formula: C66H75Cl2N9O24
activity: Antibacterial
remark: Same as: C06689 Therapeutic category: 6113
kcf:
ATOM        101
            1   C1y C    28.2574  -22.6687
            2   C1x C    28.2669  -21.3050
            3   O2x O    29.4281  -23.3475
            4   C1z C    29.4468  -20.6426
            5   C1y C    30.6081  -22.6850
            6   C1y C    30.6175  -21.3213
            7   C1a C    28.5041  -19.5390
            8   N1a N    30.4254  -19.5523
            9   C1a C    31.7864  -23.3638
            10  O1a O    31.8051  -20.6590
            11  C8y C    25.9990  -18.3280
            12  C8y C    27.1743  -17.6500
            13  C8y C    24.8234  -17.6574
            14  O2a O    25.9364  -19.6843
            15  C8x C    27.1669  -16.2861
            16  O2x O    28.3422  -18.3206
            17  C8x C    24.8160  -16.3012
            18  O2x O    23.6406  -18.3206
            19  C1y C    24.8288  -21.4776
            20  C8y C    25.9839  -15.6081
            21  C8y C    29.5252  -17.6424
            22  C8y C    22.4576  -17.6500
            23  C1y C    24.8288  -22.8413
            24  O2x O    23.6460  -20.7996
            25  C1y C    25.9461  -13.4593
            26  C8y C    29.5252  -16.2861
            27  C8x C    30.7006  -18.3130
            28  C8y C    21.2823  -18.3206
            29  C8x C    22.4500  -16.2861
            30  C1y C    23.6609  -23.5346
            31  C1y C    22.4630  -21.4927
            32  C5x C    27.1140  -12.7736
            33  N1x N    24.7784  -12.7810
            34  C8x C    30.7006  -15.6004
            35  X   Cl   28.3422  -15.5930
            36  C8x C    31.8685  -17.6424
            37  C8x C    20.1067  -17.6574
            38  X   Cl   21.2746  -19.6769
            39  C8x C    21.2672  -15.6081
            40  C1y C    22.4704  -22.8640
            41  O1a O    23.6534  -24.8833
            42  N1x N    28.2970  -13.4593
            43  O5x O    27.1066  -11.4173
            44  C5x C    23.6028  -13.4667
            45  C8y C    31.8685  -16.2861
            46  C8y C    20.0993  -16.3012
            47  O1a O    21.2874  -23.5270
            48  C1y C    29.4649  -12.7736
            49  C1y C    22.4275  -12.7887
            50  O5x O    23.5954  -14.8230
            51  C1y C    33.0364  -15.5930
            52  C1y C    18.9163  -15.6081
            53  C8y C    29.4724  -11.4173
            54  C5x C    30.6403  -13.4516
            55  N1x N    21.2521  -13.4744
            56  C1y C    33.0288  -13.4593
            57  O1a O    34.2118  -16.2787
            58  C1y C    18.9088  -13.4818
            59  O1a O    17.7333  -16.2861
            60  C8x C    30.6479  -10.7391
            61  C8x C    28.2896  -10.7391
            62  N1x N    31.8156  -12.7660
            63  C5x C    20.0842  -12.7961
            64  C5x C    34.2044  -12.7736
            65  N1b N    17.7258  -12.8038
            66  C8y C    30.6479   -9.3754
            67  C8x C    28.2896   -9.3828
            68  O5x O    20.0765  -11.4398
            69  N1x N    34.1967  -11.4173
            70  O5x O    35.3797  -13.4593
            71  C5a C    16.5503  -13.4744
            72  C8y C    31.8307   -8.7122
            73  C8y C    29.4649   -8.6971
            74  C1y C    33.0137  -10.7391
            75  C1c C    15.3749  -12.7961
            76  O5a O    16.5428  -14.8304
            77  C8y C    33.0063   -9.3828
            78  C8y C    31.8233   -7.3485
            79  C6a C    35.2893   -9.4357
            80  C1b C    15.3675  -11.4398
            81  N1b N    14.1919  -13.4667
            82  C8x C    34.1816   -8.6971
            83  C8x C    32.9912   -6.6628
            84  O1a O    30.6403   -6.6628
            85  C8y C    34.1742   -7.3334
            86  O1a O    35.3419   -6.6403
            87  O5x O    30.6438  -14.8399
            88  O1a O    29.4595   -7.2800
            89  O6a O    36.4985  -10.1394
            90  O6a O    35.2939   -8.0501
            91  C1a C    14.1890  -14.8398
            92  C1c C    14.1631  -10.7542
            93  C1a C    12.9264  -11.4780
            94  C1a C    14.1544   -9.3801
            95  C1b C    22.4237  -10.5702
            96  C5a C    23.6165   -9.8771
            97  N1a N    24.8078  -10.5606
            98  O5a O    23.6127   -8.4702
            99  C1b C    21.2506  -20.8022
            100 O1a O    20.0696  -21.4935
            101 O2a O    26.4720  -23.5378
BOND        110
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     6  10 1 #Down
            10    5   6 1
            11   11  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 2
            34   26  35 1
            35   27  36 1
            36   28  37 2
            37   28  38 1
            38   29  39 1
            39   30  40 1
            40   30  41 1 #Up
            41   32  42 1
            42   32  43 2
            43   33  44 1
            44   34  45 1
            45   37  46 1
            46   40  47 1 #Down
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   51  56 1
            56   51  57 1 #Down
            57   52  58 1
            58   52  59 1 #Up
            59   53  60 1
            60   53  61 2
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   58  65 1 #Up
            65   60  66 2
            66   61  67 1
            67   63  68 2
            68   64  69 1
            69   64  70 2
            70   65  71 1
            71   66  72 1
            72   66  73 1
            73   69  74 1
            74   71  75 1
            75   71  76 2
            76   72  77 2
            77   72  78 1
            78   74  79 1 #Up
            79   75  80 1
            80   75  81 1 #Down
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   82  85 2
            85   85  86 1
            86   17  20 2
            87   31  40 1
            88   36  45 2
            89   39  46 2
            90   56  62 1 #Down
            91   58  63 1 #Down
            92   67  73 2
            93   74  77 1
            94   83  85 1
            95   54  87 2
            96   73  88 1
            97   79  89 1
            98   79  90 2
            99   81  91 1
            100  80  92 1
            101  92  93 1
            102  92  94 1
            103  49  95 1 #Up
            104  95  96 1
            105  96  97 1
            106  96  98 2
            107  31  99 1 #Up
            108  99 100 1
            109  23 101 1 #Down
            110   1 101 1 #Up


entry: D00213
name: --- - Sodium fusidate (JP15) - Fusidate sodium (USAN) - Fucidin leo (TN)
formula: C31H47O6. Na
activity: Antibacterial
remark: Therapeutic category: 2634
kcf:
ATOM        38
            1   C1x C    25.2000  -17.0100
            2   C1y C    25.2000  -18.4100
            3   C1y C    26.3900  -19.1100
            4   C1y C    27.6500  -18.4100
            5   C1z C    27.6500  -17.0100
            6   C1x C    26.3900  -16.3100
            7   C1x C    28.8400  -19.1100
            8   C1x C    30.0300  -18.4100
            9   C1z C    30.0300  -17.0100
            10  C1y C    28.8400  -16.3100
            11  C1z C    31.2900  -16.3100
            12  C1y C    31.2900  -14.9100
            13  C1x C    30.0300  -14.2100
            14  C1y C    28.8400  -14.9100
            15  C1x C    32.6200  -16.7300
            16  C1y C    33.3900  -15.6100
            17  C2y C    32.6200  -14.4900
            18  O1a O    24.0100  -19.1100
            19  C1a C    26.3900  -20.5100
            20  C1a C    30.0300  -15.8900
            21  O1a O    27.6500  -14.2100
            22  C1a C    27.6500  -15.6100
            23  C1a C    31.2900  -17.7100
            24  O7a O    34.7900  -15.6100
            25  C2c C    32.6200  -12.8800
            26  C1b C    33.8100  -12.1800
            27  C6a C    31.4300  -12.1800
            28  O0  O    30.2400  -12.8800 #-
            29  O6a O    31.4300  -10.7800
            30  C1b C    35.0000  -12.8800
            31  C2b C    36.1900  -12.1800
            32  C2c C    37.3800  -12.8800
            33  C1a C    38.5700  -12.1800
            34  C1a C    37.3800  -14.2800
            35  C7a C    35.4900  -16.8000
            36  C1a C    36.8900  -16.8000
            37  O7a O    34.7900  -17.9900
            38  Z   Na   28.2800  -12.8100 #+
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    3  19 1 #Down
            23    9  20 1 #Down
            24   14  21 1 #Down
            25    5  22 1 #Up
            26   11  23 1 #Up
            27   16  24 1 #Up
            28   17  25 2
            29   25  26 1
            30   25  27 1
            31   27  28 1
            32   27  29 2
            33   26  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   24  35 1
            39   35  36 1
            40   35  37 2


entry: D00219
name: --- - Acetohexamide (JP15/USP) - Dymelor (TN)
formula: C15H20N2O4S
activity: Antidiabetic
remark: Same as: C06806 Therapeutic category: 3961
comment:
The effects of the sulfonylureas are initiated by binding to and blocking an ATP-sensitive K+ channel, which has been cloned.

kcf:
ATOM        22
            1   C8x C    21.1400  -10.5000
            2   C8y C    21.1400  -11.9000
            3   C8x C    22.3524  -12.6000
            4   C8x C    23.5649  -11.9000
            5   C8y C    23.5649  -10.5000
            6   C8x C    22.3524   -9.8000
            7   S4a S    24.7960   -9.7890
            8   N1b N    26.0012  -10.4847
            9   C5a C    19.9276  -12.6000
            10  C1a C    18.7321  -11.9096
            11  O5a O    19.9275  -13.9998
            12  C5a C    27.1835   -9.8019
            13  N1b N    28.3775  -10.4912
            14  O5a O    27.1835   -8.4002
            15  C1y C    29.5654   -9.8052
            16  C1x C    30.7565  -10.4929
            17  C1x C    31.9690   -9.7929
            18  C1x C    31.9690   -8.3929
            19  C1x C    30.7779   -7.7052
            20  C1x C    29.5655   -8.4052
            21  O3c O    25.7860   -8.7990
            22  O3c O    23.8061   -8.7990
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22    7  21 2
            23    7  22 2


entry: D00223
name: --- - Lincomycin (USAN) - LCM
formula: C18H34N2O6S
activity: Antibacterial
remark: Same as: C06812
kcf:
ATOM        27
            1   C1y C    33.8229  -18.0670
            2   C1c C    32.6231  -17.3714
            3   O2x O    35.0400  -17.3714
            4   C1y C    33.8229  -19.4580
            5   N1b N    31.4175  -18.0670
            6   C1c C    32.6115  -15.7023
            7   C1y C    36.2398  -18.0670
            8   C1y C    35.0400  -20.1536
            9   O1a O    32.6231  -20.1593
            10  C5a C    30.2063  -17.3773
            11  C1a C    33.8056  -14.9951
            12  O1a O    31.4000  -15.0126
            13  C1y C    36.2398  -19.4580
            14  S2a S    37.4513  -17.3714
            15  O1a O    35.0400  -21.5563
            16  C1y C    28.9948  -18.0670
            17  O5a O    30.2063  -15.9862
            18  O1a O    37.4513  -20.1536
            19  C1a C    38.6569  -18.0670
            20  C1x C    29.4237  -19.3828
            21  N1y N    27.6153  -18.0670
            22  C1y C    28.3049  -20.1941
            23  C1x C    27.1922  -19.3828
            24  C1a C    26.7980  -16.9483
            25  C1b C    28.3049  -21.5795
            26  C1b C    27.0995  -22.2635
            27  C1a C    25.8939  -21.5679
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1 #Up
            15   16  10 1 #Down
            16   10  17 2
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1 #Up
            25   25  26 1
            26   26  27 1
            27    8  13 1
            28   22  23 1


entry: D00224
name: --- - Allopurinol (JP15/USP) - Zyloprim (TN)
formula: C5H4N4O
activity: Xanthine oxidase inhibitor
remark: Therapeutic category: 3943
kcf:
ATOM        10
            1   C8y C    21.1213  -17.3585
            2   C8y C    21.1213  -18.7576
            3   C8y C    22.3388  -16.6560
            4   N4x N    19.7865  -16.9312
            5   N5x N    22.3388  -19.4601
            6   C8x C    19.7924  -19.1966
            7   N5x N    23.5446  -17.3585
            8   O1a O    22.3388  -15.2571
            9   N5x N    18.9671  -18.0609
            10  C8x C    23.5446  -18.7576
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6   9 2
            11    7  10 1


entry: D00225
name: --- - Alprazolam (JP15/USP) - Xanax (TN)
formula: C17H13ClN4
activity: Sedative-hypnotic
remark: Same as: C06817 Therapeutic category: 1124
kcf:
ATOM        22
            1   C2y C    11.2028  -17.3488
            2   C8y C    10.3478  -16.2505
            3   C8y C    10.6659  -14.8908
            4   N4y N    11.9188  -14.2978
            5   N2x N    12.6076  -17.3566
            6   C8y C    13.1789  -14.9040
            7   C1x C    13.4820  -16.2680
            8   C8x C     9.6478  -13.9358
            9   C8x C     8.3118  -14.3400
            10  C8y C     7.9936  -15.6997
            11  C8x C     9.0117  -16.6546
            12  C8y C    10.5740  -18.6251
            13  C8x C     9.1513  -18.6484
            14  C8x C     8.5338  -19.9703
            15  C8x C     9.3094  -21.1309
            16  C8x C    10.7341  -21.1074
            17  C8x C    11.3495  -19.7858
            18  N5x N    14.1449  -13.8929
            19  N5x N    13.4818  -12.6617
            20  C8y C    12.1059  -12.9119
            21  C1a C    11.0956  -11.9466
            22  X   Cl    6.6468  -16.1072
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   10  22 1


entry: D00226
name: --- - Amifostine (USP) - Ethyol (TN)
formula: C5H15N2O3PS. 3H2O
activity: Protectant [topical]; Radioprotector
remark: Therapeutic category: 4300
kcf:
ATOM        15
            1   O0  O    28.2638  -17.9090
            2   S2a S    15.5392  -17.3185
            3   C1b C    16.7410  -18.0125
            4   P1b P    14.1569  -17.3009
            5   C1b C    17.9366  -17.3185
            6   O1c O    12.7743  -17.3009
            7   N1b N    19.1266  -18.0125
            8   C1b C    20.3341  -17.3185
            9   C1b C    21.5299  -18.0125
            10  C1b C    22.7198  -17.3185
            11  N1a N    23.9215  -18.0125
            12  O3b O    14.1660  -15.8902
            13  O1c O    14.1479  -18.6900
            14  O0  O    28.2638  -17.9090
            15  O0  O    28.2638  -17.9090
BOND        11
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    4  12 2
            11    4  13 1


entry: D00227
name: --- - Aminophylline (USP) - Somophyllin (TN) - Theophylline ethylenediamine (TN)
formula: (C7H8N4O2)2. C2H8N2
activity: Relaxant [smooth muscle]
remark: Therapeutic category: 2115 2251
kcf:
ATOM        30
            1   C8y C    16.4917  -16.7761
            2   C8y C    16.5033  -18.1777
            3   C8y C    17.7181  -16.0812
            4   N4x N    15.1545  -16.3558
            5   N4y N    17.7181  -18.8784
            6   N5x N    15.1719  -18.6273
            7   N4y N    18.9210  -16.7820
            8   O5x O    17.7181  -14.6856
            9   C8x C    14.3368  -17.5002
            10  C8y C    18.9210  -18.1777
            11  C1a C    17.7181  -20.2743
            12  C1a C    20.1299  -16.0870
            13  O5x O    20.1299  -18.8784
            14  C1b C    26.7502  -17.0716
            15  C1b C    27.9648  -17.7724
            16  N1a N    25.5356  -17.7724
            17  N1a N    29.1796  -17.0716
            18  C8y C    16.4917  -16.7761
            19  C8y C    16.5033  -18.1777
            20  N4y N    17.7181  -18.8784
            21  C8y C    18.9210  -18.1777
            22  O5x O    20.1299  -18.8784
            23  N4y N    18.9210  -16.7820
            24  C8y C    17.7181  -16.0812
            25  O5x O    17.7181  -14.6856
            26  C1a C    20.1299  -16.0870
            27  C1a C    17.7181  -20.2743
            28  N5x N    15.1719  -18.6273
            29  C8x C    14.3368  -17.5002
            30  N4x N    15.1545  -16.3558
BOND        31
            1    14  15 1
            2    14  16 1
            3    15  17 1
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    5  10 1
            13    5  11 1
            14    7  12 1
            15   10  13 2
            16    6   9 2
            17    7  10 1
            18   18  19 2
            19   18  24 1
            20   18  30 1
            21   19  20 1
            22   19  28 1
            23   24  23 1
            24   24  25 2
            25   30  29 1
            26   20  21 1
            27   20  27 1
            28   23  26 1
            29   21  22 2
            30   28  29 2
            31   23  21 1


entry: D00228
name: --- - Amoxapine (JP15/USP) - Asendin (TN)
formula: C17H16ClN3O
activity: Antidepressant
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        22
            1   C2y C     9.4323  -15.7409
            2   C8y C     8.5912  -14.6326
            3   C8y C     8.9260  -13.2774
            4   O2x O    10.1856  -12.7000
            5   N2x N    10.8365  -15.7661
            6   C8y C    11.4377  -13.3216
            7   C8y C    11.7239  -14.6887
            8   C8x C     7.9201  -12.3102
            9   C8x C     6.5797  -12.6978
            10  C8y C     6.2449  -14.0530
            11  C8x C     7.2508  -15.0200
            12  C8x C    13.0535  -15.1253
            13  C8x C    14.0965  -14.1920
            14  C8x C    13.8104  -12.8249
            15  C8x C    12.4806  -12.3883
            16  X   Cl    4.8817  -14.4470
            17  N1y N     8.7986  -16.9892
            18  C1x C     7.3986  -16.9892
            19  C1x C     6.6986  -18.2016
            20  N1x N     7.3986  -19.4141
            21  C1x C     8.7986  -19.4141
            22  C1x C     9.4986  -18.2016
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1


entry: D00229
formula: C16H19N3O5S. 3H2O
activity: Antibacterial
remark: Therapeutic category: 6131
comment: Component of Augmetin (TN) semisynthetic penicillin: moderate spectrum penicillin
name:
--- 
- Amoxicillin hydrate (JP15)
- Amoxicillin (USP)
- Amoxicillin trihydrate
- Pasetocin (TN)
- Amoxil (TN)

kcf:
ATOM        28
            1   C1y C    24.5313  -17.0264
            2   C5x C    24.5313  -18.4300
            3   N1y N    25.9349  -18.4300
            4   C1y C    25.9349  -17.0264
            5   C1y C    27.2683  -18.8510
            6   C1z C    28.1103  -17.7281
            7   S2x S    27.2683  -16.6053
            8   C1a C    29.0929  -18.7107
            9   C1a C    29.0929  -16.7456
            10  C6a C    27.7595  -20.1844
            11  O6a O    29.1630  -20.1844
            12  O6a O    26.9173  -21.3072
            13  N1b N    23.3383  -16.3246
            14  C5a C    22.1452  -17.0264
            15  O5x O    23.3383  -19.1317
            16  O5a O    22.1452  -18.4300
            17  C1c C    20.9268  -16.3295
            18  C8y C    19.7355  -17.0241
            19  N1a N    20.9268  -14.9295
            20  C8x C    18.5230  -16.3241
            21  C8x C    17.3106  -17.0241
            22  C8y C    17.3106  -18.4241
            23  C8x C    18.5230  -19.1241
            24  C8x C    19.7355  -18.4241
            25  O1a O    16.0891  -19.1295
            26  O0  O    34.0923  -18.2711
            27  O0  O    34.0923  -18.2711
            28  O0  O    34.0923  -18.2711
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1


entry: D00230
name: --- - Amoxicillin - potassium clavulanate combination - Augmentin (TN)
formula: C16H19N3O5S. C8H8NO5. K
remark: Therapeutic category: 6139
comment:
Mixture of Amoxicillin [CPD:C06827] and Potassium clavulanate [DR:D02370] Target of Amoxicillin is penicillin binding protein Target of Clavulanate is beta-lactamase

kcf:
ATOM        40
            1   N1y N    33.1529  -15.3129
            2   C1y C    33.1529  -13.9142
            3   C1y C    34.4817  -15.7325
            4   C5x C    31.8242  -15.3129
            5   O2x O    34.4118  -13.4946
            6   C1x C    31.8242  -13.9142
            7   C2y C    35.2510  -14.6135
            8   O5x O    30.8451  -16.3620
            9   C6a C    34.9712  -17.0613
            10  C2b C    36.7895  -14.6135
            11  C1b C    37.4889  -13.3547
            12  O1a O    38.9576  -13.3547
            13  O0  O    36.3702  -17.0613 #-
            14  O6a O    34.1712  -18.2086
            15  Z   K    38.1961  -17.1360 #+
            16  C1y C    23.8451  -14.0260
            17  C5x C    23.8451  -15.4304
            18  N1y N    25.2495  -15.4304
            19  C1y C    25.2495  -14.0260
            20  C1y C    26.5836  -15.8516
            21  C1z C    27.4261  -14.7281
            22  S2x S    26.5836  -13.6046
            23  C1a C    28.4093  -15.7112
            24  C1a C    28.4093  -13.7450
            25  C6a C    27.0751  -17.1857
            26  O6a O    28.4794  -17.1857
            27  O6a O    26.2324  -18.3092
            28  N1b N    22.6514  -13.3238
            29  C5a C    21.4577  -14.0260
            30  O5x O    22.6514  -16.1325
            31  O5a O    21.4577  -15.4304
            32  C1c C    20.2386  -13.3287
            33  C8y C    19.0466  -14.0237
            34  N1a N    20.2386  -11.9279
            35  C8x C    17.8334  -13.3233
            36  C8x C    16.6203  -14.0237
            37  C8y C    16.6203  -15.4245
            38  C8x C    17.8334  -16.1249
            39  C8x C    19.0466  -15.4245
            40  O1a O    15.3981  -16.1303
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   6 1
            9     5   7 1
            10    3   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 1
            14    9  13 1
            15    9  14 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   16  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   19  22 1
            24   21  23 1
            25   21  24 1
            26   20  25 1 #Down
            27   25  26 1
            28   25  27 2
            29   16  28 1 #Up
            30   28  29 1
            31   17  30 2
            32   29  31 2
            33   29  32 1
            34   32  33 1
            35   32  34 1 #Up
            36   33  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   33  39 1
            42   37  40 1


entry: D00231
name: --- - Amrinone (JAN) - Inamrinone (USP) - Amcoral (TN)
formula: C10H9N3O
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        14
            1   C8y C    23.9805  -17.7980
            2   C8y C    25.3851  -17.7922
            3   C8x C    23.2666  -16.5925
            4   C8x C    23.2958  -19.0211
            5   C8x C    26.0991  -16.5866
            6   C8x C    26.0697  -19.0094
            7   C8y C    21.8678  -16.6100
            8   N4x N    21.8912  -19.0328
            9   C8x C    27.4917  -16.5983
            10  C8x C    27.4685  -19.0269
            11  C8y C    21.1832  -17.8272
            12  N1a N    21.1540  -15.4045
            13  N5x N    28.1823  -17.8214
            14  O5x O    19.7846  -17.8448
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14    8  11 1
            15   10  13 2


entry: D00232
name: --- - Methyloctatropine bromide (JAN) - Anisotropine methylbromide (USAN) - Valpin (TN)
formula: C17H32NO2. Br
activity: Anticholinergic
remark: Same as: C06830 Therapeutic category: 1242
kcf:
ATOM        21
            1   C1y C    24.3161  -18.7260
            2   N2y N    23.2915  -18.1786 #+
            3   C1x C    25.8000  -18.7260
            4   C1x C    23.1680  -19.7506
            5   C1y C    24.1807  -19.7506
            6   C1y C    26.8128  -19.8565
            7   C1x C    23.1680  -21.0815
            8   C1x C    25.3997  -19.4503
            9   O7a O    27.4370  -21.0047
            10  C7a C    28.7499  -21.0335
            11  C1c C    29.4214  -19.9146
            12  O7a O    29.3743  -22.1816
            13  C1b C    30.7286  -19.8799
            14  C1b C    28.7972  -18.7722
            15  C1b C    31.4116  -18.7612
            16  C1b C    29.4802  -17.6535
            17  C1a C    32.7189  -18.7897
            18  C1a C    28.8503  -16.5051
            19  C1a C    22.2575  -17.1689
            20  C1a C    22.1636  -19.0469
            21  X   Br   23.7867  -15.7350 #-
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 1
            19    6   8 1
            20    2  19 1
            21    2  20 1


entry: D00233
name: --- - Anthralin (USP) - Anthraderm (TN)
formula: C14H10O3
activity: Antipsoriatic
remark: Therapeutic category: 2699
kcf:
ATOM        17
            1   C8y C    26.1340  -18.2111
            2   C8y C    26.1397  -16.8124
            3   C5x C    27.3405  -18.9165
            4   C8y C    24.9275  -18.9106
            5   C1x C    27.3520  -16.1131
            6   C8x C    24.9275  -16.1071
            7   C8y C    28.5528  -18.2171
            8   O5x O    27.3405  -20.3154
            9   C8x C    23.7093  -18.2111
            10  O1a O    24.9275  -20.3095
            11  C8y C    28.5645  -16.8241
            12  C8x C    23.7093  -16.8124
            13  C8y C    29.7593  -18.9282
            14  C8x C    29.7827  -16.1305
            15  C8x C    30.9776  -18.2404
            16  O1a O    29.7244  -20.3271
            17  C8x C    30.9892  -16.8415
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   11  14 2
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17    7  11 1
            18    9  12 1
            19   15  17 2


entry: D00235
name: --- - Atenolol (JP15/USP) - Tenormin (TN)
formula: C14H22N2O3
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2123
kcf:
ATOM        19
            1   C8y C    24.1047  -18.4151
            2   C8x C    22.8989  -19.1258
            3   C8x C    24.0871  -17.0173
            4   O2a O    25.3278  -19.0908
            5   C8x C    21.6056  -18.4444
            6   C8x C    22.8639  -16.3241
            7   C1b C    26.5336  -18.3803
            8   C8y C    21.6641  -17.0406
            9   C1c C    27.7569  -19.0618
            10  C1b C    20.4524  -16.3357
            11  C1b C    28.9625  -18.3511
            12  O1a O    27.7743  -20.4598
            13  C5a C    19.2409  -17.0406
            14  N1b N    30.1741  -19.0327
            15  N1a N    18.0292  -16.3357
            16  O5a O    19.2409  -18.4444
            17  C1c C    31.3799  -18.3162
            18  C1a C    32.6030  -18.9977
            19  C1a C    31.3623  -16.9182
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19    6   8 2


entry: D00236
name: --- - Atovaquone (USP) - Mepron (TN)
formula: C22H19ClO3
activity: Antipneumocystic
remark: Therapeutic category: 6419
comment: Component of Malarone (TN) mitochondrial electron transport inhibitor
kcf:
ATOM        26
            1   C2y C    19.4156  -16.6557
            2   C1y C    20.6210  -17.3604
            3   C5x C    18.1985  -17.3545
            4   C2y C    19.4213  -15.2523
            5   C1x C    20.6210  -18.7638
            6   C1x C    21.8381  -16.6557
            7   C8y C    16.9873  -16.6441
            8   O5x O    18.1926  -18.7521
            9   C5x C    18.2102  -14.5535
            10  O1a O    20.6327  -14.5593
            11  C1x C    21.8381  -19.4567
            12  C1x C    23.0436  -17.3604
            13  C8y C    16.9931  -15.2407
            14  C8x C    15.7876  -17.3488
            15  O5x O    18.2159  -13.1502
            16  C1y C    23.0436  -18.7638
            17  C8x C    15.7876  -14.5476
            18  C8x C    14.5705  -16.6441
            19  C8y C    24.2607  -19.4567
            20  C8x C    14.5705  -15.2407
            21  C8x C    24.2607  -20.8602
            22  C8x C    25.4776  -18.7638
            23  C8x C    25.4776  -21.5648
            24  C8x C    26.6830  -19.4567
            25  C8y C    26.6830  -20.8602
            26  X   Cl   27.9001  -21.5590
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 2
            15   11  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   25  26 1
            26    9  13 1
            27   12  16 1
            28   18  20 2
            29   24  25 1


entry: D00237
name: --- - Auranofin (JAN/USAN) - Ridaura (TN)
formula: C20H34AuO9PS
activity: Antirheumatic
remark: Therapeutic category: 4420
kcf:
ATOM        32
            1   C1y C    21.1994  -18.7984
            2   C1y C    22.4105  -18.0938
            3   C1y C    19.9823  -18.0938
            4   O7a O    21.1994  -21.9460
            5   C1y C    22.4105  -16.6905
            6   O7a O    23.6219  -18.7984
            7   C1y C    19.9823  -16.6905
            8   O7a O    18.7710  -18.7984
            9   C7a C    22.4105  -22.6391
            10  O2x O    21.1994  -15.9974
            11  S2a S    23.6160  -15.9917
            12  C7a C    24.8330  -19.4855
            13  C1b C    18.7652  -15.9974
            14  C7a C    17.5481  -19.4855
            15  C1a C    23.6219  -21.9343
            16  O7a O    22.4048  -24.0367
            17  Z   Au   23.6043  -14.5882
            18  C1a C    26.0326  -18.7810
            19  O7a O    24.8214  -20.8891
            20  O7a O    17.5481  -16.6846
            21  C1a C    16.3311  -18.7926
            22  O7a O    17.5422  -20.8891
            23  P1a P    25.0077  -14.5882
            24  C7a C    16.3311  -15.9917
            25  C1b C    25.0019  -15.9917
            26  C1b C    25.0019  -13.1907
            27  C1b C    26.4053  -14.5882
            28  C1a C    15.1199  -16.6788
            29  O7a O    16.3253  -14.5882
            30  C1a C    26.2073  -12.4803
            31  C1a C    27.3895  -15.5840
            32  C1a C    26.2712  -16.5244
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   17  23 2
            23   20  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   27  31 1
            31    7  10 1
            32   25  32 1


entry: D00238
name: --- - Azathioprine (JP15/USP) - Azasan (TN)
formula: C9H7N7O2S
activity: Immunosuppressant
remark: Therapeutic category: 3999
kcf:
ATOM        19
            1   C8y C    27.3815  -16.6886
            2   C8y C    26.1790  -15.9940
            3   S2a S    27.3815  -18.0778
            4   N5x N    28.5782  -15.9881
            5   C8y C    26.1790  -14.6105
            6   N4x N    24.8657  -16.4434
            7   C8y C    28.5839  -18.7666
            8   C8x C    28.5722  -14.6047
            9   N5x N    24.8598  -14.1844
            10  N5x N    27.3756  -13.9159
            11  C8x C    24.0427  -15.3110
            12  C8y C    28.5886  -20.1597
            13  O0  O    26.1638  -20.1679 #-
            14  N2b N    27.3785  -20.8638 #+
            15  N5x N    29.9150  -20.5857
            16  C8x C    30.7300  -19.4559
            17  N4y N    29.9074  -18.3317
            18  C1a C    30.3313  -17.0114
            19  O3a O    27.3832  -22.2599
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  10 2
            12    9  11 2
            13    7  12 2
            14   13  14 1
            15   12  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 1
            20   17  18 1
            21   14  19 2


entry: D00240
name: --- - Aztreonam (JP15/USP) - Azactam (TN) - AZT
formula: C13H17N5O8S2
activity: Antimicrobial
remark: Same as: C06840 Therapeutic category: 6122 7290
kcf:
ATOM        28
            1   C1y C    21.3500  -17.0100
            2   C5x C    21.3500  -18.4100
            3   N1y N    22.7500  -18.4100
            4   C1y C    22.7500  -17.0100
            5   S4a S    23.6600  -19.4600
            6   O5x O    20.3700  -19.3200
            7   O0  O    24.6400  -20.4400 #-
            8   O3c O    24.7100  -18.4800
            9   O3c O    22.6800  -20.3700
            10  C1a C    23.8000  -16.0300
            11  N1b N    20.6500  -15.8200
            12  C5a C    19.4376  -16.5200
            13  C2c C    18.2251  -15.8200
            14  C8y C    17.0127  -16.5200
            15  C8x C    15.8003  -15.8200
            16  O5a O    19.4376  -17.9200
            17  N2b N    18.2251  -14.4200
            18  S2x S    14.7598  -16.7568
            19  C8y C    15.3293  -18.0358
            20  N5x N    16.7216  -17.8894
            21  N1a N    14.6188  -19.2659 #+
            22  O2a O    16.9939  -13.7091
            23  C1d C    16.9941  -12.3201
            24  C1a C    16.9941  -10.9201
            25  C1a C    18.3941  -12.3201
            26  C6a C    15.5941  -12.3201
            27  O6a O    14.8981  -11.1145
            28  O6a O    14.8982  -13.5255
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     2   6 2
            7     5   7 1
            8     5   8 2
            9     5   9 2
            10    4  10 1 #Down
            11    1  11 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   12  16 2
            17   13  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   19  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   26  27 2
            29   26  28 1


entry: D00241
name: --- - Baclofen (JP15/USP) - Lioresal (TN)
formula: C10H12ClNO2
activity: Relaxant [muscle]
remark: Therapeutic category: 1249
kcf:
ATOM        14
            1   C8y C    21.8514  -16.2984
            2   C1c C    21.8514  -14.8937
            3   C8x C    20.6389  -17.0038
            4   C8x C    23.0637  -17.0038
            5   C1b C    20.6448  -14.2001
            6   C1b C    23.0637  -14.2001
            7   C8x C    20.6389  -18.4027
            8   C8x C    23.0637  -18.4027
            9   C6a C    19.4265  -14.8937
            10  N1a N    24.2820  -14.8937
            11  C8y C    21.8514  -19.1022
            12  O6a O    18.2140  -14.2001
            13  O6a O    19.4265  -16.2984
            14  X   Cl   21.8514  -20.5011
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14    8  11 2


entry: D00242
name: --- - Benzonatate (USP) - Tessalon perles (TN)
formula: C30H53NO11
activity: Antitussive
kcf:
ATOM        42
            1   C8x C    12.6020  -27.3055
            2   C8y C    12.6020  -28.7058
            3   C8x C    13.8146  -29.4060
            4   C8x C    15.0274  -28.7058
            5   C8y C    15.0274  -27.3055
            6   C8x C    13.8146  -26.6053
            7   C7a C    16.2588  -26.5943
            8   O7a O    17.4643  -27.2902
            9   O7a O    16.2585  -25.2051
            10  C1b C    18.6469  -26.6072
            11  C1b C    19.8412  -27.2967
            12  N1b N    11.3893  -29.4060
            13  C1b C    10.1935  -28.7154
            14  C1b C     9.0058  -29.4011
            15  C1b C     7.8143  -28.7129
            16  C1a C     6.6245  -29.3998
            17  O2a O    21.2394  -26.6105
            18  C1a C    22.4308  -27.2984
            19  O2a O    17.4643  -27.2902
            20  C1b C    18.6469  -26.6072
            21  C1b C    19.8412  -27.2967
            22  O2a O    17.4643  -27.2902
            23  C1b C    18.6469  -26.6072
            24  C1b C    19.8412  -27.2967
            25  O2a O    17.4643  -27.2902
            26  C1b C    18.6469  -26.6072
            27  C1b C    19.8412  -27.2967
            28  O2a O    17.4643  -27.2902
            29  C1b C    18.6469  -26.6072
            30  C1b C    19.8412  -27.2967
            31  O2a O    17.4643  -27.2902
            32  C1b C    18.6469  -26.6072
            33  C1b C    19.8412  -27.2967
            34  O2a O    17.4643  -27.2902
            35  C1b C    18.6469  -26.6072
            36  C1b C    19.8412  -27.2967
            37  O2a O    17.4643  -27.2902
            38  C1b C    18.6469  -26.6072
            39  C1b C    19.8412  -27.2967
            40  O2a O    17.4643  -27.2902
            41  C1b C    18.6469  -26.6072
            42  C1b C    19.8412  -27.2967
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   9 2
            9     2  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   17  18 1
            15    7   8 1
            16    8  10 1
            17   10  11 1
            18   11  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  17 1


entry: D00243
name: --- - Benzquinamide (USAN)
formula: C22H32N2O5
activity: Anti-emetic
kcf:
ATOM        29
            1   C8y C     6.5100  -20.9300
            2   C8y C     6.5100  -22.3300
            3   C8x C     7.7224  -23.0300
            4   C8y C     8.9349  -22.3300
            5   C8y C     8.9349  -20.9300
            6   C8x C     7.7224  -20.2300
            7   C1x C    10.1473  -23.0300
            8   C1x C    11.3597  -22.3300
            9   N1y N    11.3597  -20.9300
            10  C1y C    10.1473  -20.2300
            11  C1x C    12.5722  -20.2300
            12  C1y C    12.5722  -18.8300
            13  C1y C    11.3597  -18.1300
            14  C1x C    10.1473  -18.8300
            15  C1b C    14.9970  -20.2300
            16  N1c N    14.9970  -18.8300
            17  C5a C    13.7846  -18.1300
            18  C1a C    16.2095  -20.9300
            19  C1a C    17.4219  -18.8300
            20  C1b C    16.2095  -18.1300
            21  O5a O    13.7846  -16.7300
            22  O7a O    11.3597  -16.7300
            23  O2a O     5.2976  -20.2300
            24  C1a C     4.0851  -20.9300
            25  C1a C     4.0851  -22.3300
            26  O2a O     5.2976  -23.0300
            27  C7a C    10.1326  -16.0214
            28  C1a C     8.9296  -16.7159
            29  O7a O    10.1328  -14.6301
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   19  20 1
            22   16  20 1
            23   17  21 2
            24   22  13 1
            25    1  23 1
            26   23  24 1
            27   25  26 1
            28    2  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 2


entry: D00244
name: --- - Betamethasone (JP15/USP) - Celestone (TN) - Rinderon (TN)
formula: C22H29FO5
activity: Glucocorticoid
remark: Therapeutic category: 2454
comment: Component of Celestamine (TN)
kcf:
ATOM        28
            1   C2x C     6.7900  -14.9100
            2   C5x C     6.7900  -16.3100
            3   C2x C     8.0024  -17.0100
            4   C2y C     9.2149  -16.3100
            5   C1z C     9.2149  -14.9100
            6   C2x C     8.0024  -14.2100
            7   C1x C    10.4273  -17.0100
            8   C1x C    11.6397  -16.3100
            9   C1y C    11.6397  -14.9100
            10  C1z C    10.4273  -14.2100
            11  C1y C    12.8522  -14.2100
            12  C1z C    12.8522  -12.8100
            13  C1x C    11.6397  -12.1100
            14  C1y C    10.4273  -12.8100
            15  C1x C    15.2770  -14.2100
            16  C1y C    15.2770  -12.8100
            17  C1z C    14.0646  -12.1100
            18  C1a C     9.2149  -13.5100
            19  O1a O     9.2169  -12.1112
            20  C1a C    12.8522  -11.4100
            21  C1a C    16.4766  -12.1173
            22  C5a C    14.0646  -10.3600
            23  X   F    10.4273  -15.6100
            24  O1a O    15.2770  -11.4100
            25  O5x O     5.5776  -17.0100
            26  O5a O    15.2811   -9.6577
            27  C1b C    12.8562   -9.6623
            28  O1a O    11.6627  -10.3516
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1


entry: D00245
name: --- - Bisacodyl (JP15/USP) - Dulcolax (TN)
formula: C22H19NO4
activity: Laxative
remark: Therapeutic category: 2359
kcf:
ATOM        27
            1   C1c C    21.2100  -18.0668
            2   C8y C    19.9987  -18.7657
            3   C8y C    22.4213  -18.7716
            4   C8y C    21.2100  -16.6633
            5   C8x C    19.9987  -20.1693
            6   C8x C    18.7872  -18.0668
            7   C8x C    22.4156  -20.1693
            8   C8x C    23.6328  -18.0668
            9   C8x C    22.4272  -15.9703
            10  N5x N    20.0044  -15.9703
            11  C8x C    18.7872  -20.8623
            12  C8x C    17.5700  -18.7657
            13  C8x C    23.6328  -20.8682
            14  C8x C    24.8441  -18.7716
            15  C8x C    22.4330  -14.5725
            16  C8x C    20.0044  -14.5666
            17  C8y C    17.5700  -20.1693
            18  C8y C    24.8441  -20.1693
            19  C8x C    21.2157  -13.8620
            20  O7a O    16.3644  -20.8682
            21  O7a O    26.0496  -20.8682
            22  C7a C    15.1472  -20.1693
            23  C7a C    27.2669  -20.1693
            24  C1a C    15.1472  -18.7716
            25  O7a O    13.9359  -20.8682
            26  C1a C    27.2669  -18.7716
            27  O7a O    28.4783  -20.8682
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 2
            27   12  17 2
            28   14  18 1
            29   16  19 2


entry: D00246
name: --- - Budesonide (JAN/USAN) - Pulmicort (TN)
formula: C25H34O6
activity: Anti-inflammatory
remark: Therapeutic category: 2290
kcf:
ATOM        31
            1   C1z C    25.8412  -15.0163
            2   C1z C    24.5694  -15.4170
            3   C1y C    26.6135  -16.1022
            4   O2x O    26.6308  -13.9479
            5   C5a C    25.8875  -13.1990
            6   C1y C    24.5578  -16.7409
            7   C1x C    23.4313  -14.7434
            8   C1a C    24.5403  -13.8144
            9   C1x C    25.8179  -17.1647
            10  O2x O    27.8734  -15.7015
            11  C1y C    27.8909  -14.3776
            12  C1b C    24.5694  -12.3860
            13  O5a O    27.2462  -12.4616
            14  C1y C    23.4081  -17.4028
            15  C1y C    22.2758  -15.3997
            16  C1b C    29.0637  -13.6808
            17  O1a O    24.5459  -10.8414
            18  C1y C    22.2641  -16.7293
            19  C1x C    23.4081  -18.7384
            20  O1a O    20.8880  -14.3661
            21  C1b C    30.1381  -14.2905
            22  C1z C    21.0970  -17.3855
            23  C1x C    22.2525  -19.4004
            24  C1a C    31.2877  -13.6054
            25  C2y C    21.0913  -18.7267
            26  C2x C    19.9472  -16.7236
            27  C1a C    21.0854  -15.7770
            28  C2x C    19.9472  -19.3946
            29  C2x C    18.7916  -17.3855
            30  C5x C    18.7916  -18.7267
            31  O5x O    17.6304  -19.3946
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1 #Either
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   25  28 2
            28   26  29 2
            29   28  30 1
            30   30  31 2
            31    6   9 1
            32   10  11 1
            33   15  18 1
            34   23  25 1
            35   29  30 1


entry: D00247
name: --- - Bumetanide (JP15/USP) - Bumex (TN)
formula: C17H20N2O5S
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        25
            1   C8y C    20.0084  -14.7933
            2   C8y C    18.8179  -15.4820
            3   C8y C    20.0027  -13.4217
            4   O2a O    21.1932  -15.4761
            5   C8x C    17.6215  -14.7933
            6   N1b N    18.8237  -16.8592
            7   C8x C    18.8120  -12.7330
            8   S4a S    21.1932  -12.7330
            9   C8y C    22.6347  -16.1998
            10  C8y C    17.6215  -13.4217
            11  C1b C    17.6272  -17.5479
            12  N1a N    22.5648  -11.8226
            13  O3c O    21.9169  -13.9061
            14  O3c O    20.4812  -11.4083
            15  C8x C    22.6347  -17.5772
            16  C8x C    23.8311  -15.5052
            17  C6a C    16.4367  -12.7273
            18  C1b C    16.4367  -16.8651
            19  C8x C    23.8311  -18.2658
            20  C8x C    25.0159  -16.1998
            21  O6a O    15.2403  -13.4217
            22  O6a O    16.4367  -11.3557
            23  C1b C    15.2460  -17.5479
            24  C8x C    25.0159  -17.5772
            25  C1a C    14.0555  -16.8651
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 2
            24   23  25 1
            25    7  10 2
            26   20  24 1


entry: D00248
name: --- - Busulfan (JP15/USP) - Myleran (TN)
formula: C6H14O6S2
activity: Antineoplastic
remark: Therapeutic category: 4213
kcf:
ATOM        14
            1   S4a S    16.2149  -21.9100
            2   O2a O    17.4273  -22.6100
            3   C1b C    18.6397  -21.9100
            4   C1b C    19.8522  -22.6100
            5   C1b C    21.0646  -21.9100
            6   C1b C    22.2770  -22.6100
            7   O2a O    23.4895  -21.9100
            8   S4a S    24.7019  -22.6100
            9   C1a C    15.0024  -21.2100
            10  O3c O    16.9209  -20.6867
            11  O3c O    15.5214  -23.1115
            12  C1a C    25.9144  -23.3100
            13  O3c O    25.4243  -21.4059
            14  O3c O    23.9838  -23.8069
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     1  10 2
            10    1  11 2
            11    8  12 1
            12    8  13 2
            13    8  14 2


entry: D00249
formula: C145H240N44O48S2
activity: Regulator [calcium]
remark: Same as: C06865 Therapeutic category: 3999
name:
--- 
- Calcitonin salmon (Synthesis) (JAN)
- Calcitonin salmon (USAN)
- Salmon calcitonin
- Calcimar (TN)

kcf:
ATOM        239
            1   N1y N    31.8310  -21.0514
            2   C1y C    32.9628  -21.8642
            3   C5a C    31.8310  -19.6624
            4   C1x C    30.7195  -21.8642
            5   C5a C    34.1152  -21.1132
            6   C1x C    32.5203  -23.1918
            7   C1c C    30.6374  -18.9626
            8   O5a O    33.0452  -18.9626
            9   C1x C    31.1312  -23.1918
            10  N1b N    35.3395  -21.7717
            11  O5a O    34.0329  -19.7343
            12  C1b C    30.6580  -17.0899
            13  N1b N    29.4334  -19.6624
            14  C1c C    36.3995  -21.0824
            15  C8y C    29.5670  -16.3800
            16  C5a C    28.2192  -18.9626
            17  C5a C    37.4695  -21.7100
            18  C1b C    36.4302  -19.6418
            19  C8x C    28.3529  -17.1003
            20  C8x C    29.5569  -14.9599
            21  C1c C    27.0050  -19.6624
            22  O5a O    28.2398  -17.9027
            23  N1b N    37.4695  -23.0578
            24  O5a O    38.3853  -21.1544
            25  C1b C    35.3395  -19.0348
            26  C8x C    27.1184  -16.4006
            27  C8x C    28.3120  -14.2706
            28  N1b N    25.8320  -18.9626
            29  C1c C    27.0154  -21.0514
            30  C1c C    36.7596  -23.8605
            31  C1b C    35.4013  -17.7795
            32  C8y C    27.0978  -14.9910
            33  C5a C    24.6178  -19.6624
            34  C1a C    25.8320  -21.7410
            35  O1a O    28.2192  -21.7410
            36  C5a C    36.7492  -26.7827
            37  C1c C    35.4118  -23.8811
            38  N1b N    34.1358  -17.1311
            39  O1a O    25.8732  -14.2811
            40  C1c C    23.4036  -18.9626
            41  O5a O    24.6178  -21.0514
            42  N1b N    35.5660  -27.4825
            43  O5a O    37.9634  -27.4825
            44  C1a C    35.0576  -24.9100
            45  O1a O    34.6914  -22.6565
            46  C2c C    34.0842  -15.7214
            47  N1b N    22.1895  -19.6624
            48  C1b C    23.4036  -17.5736
            49  C1c C    34.3519  -26.7932
            50  N1a N    35.2676  -14.9498
            51  N2a N    32.8082  -15.0733
            52  C5a C    21.0063  -18.9626
            53  C1b C    22.1895  -16.8637
            54  C5a C    33.1377  -27.5132
            55  C1b C    34.3414  -25.6303
            56  C1c C    19.7921  -19.6624
            57  O5a O    21.0063  -17.5736
            58  C5a C    22.1895  -15.4848
            59  N1b N    31.9235  -26.8239
            60  O5a O    33.1583  -28.8820
            61  C5a C    32.8599  -25.2600
            62  N1b N    18.5881  -18.9626
            63  C1b C    19.7921  -21.0514
            64  N1a N    21.0063  -14.7749
            65  O5a O    23.4036  -14.7749
            66  C1c C    30.7400  -27.5237
            67  N1a N    32.7157  -23.9797
            68  O5a O    31.2342  -24.9822
            69  C5a C    17.3844  -19.6624
            70  C1c C    21.0063  -21.7410
            71  C5a C    29.5259  -26.8341
            72  C1c C    30.7505  -28.9228
            73  C1c C    16.1702  -18.9626
            74  O5a O    17.3844  -21.0514
            75  C1a C    21.0063  -23.1196
            76  C1a C    22.1895  -21.0514
            77  N1b N    28.3221  -27.5338
            78  O5a O    29.5157  -25.4450
            79  C1a C    29.5569  -29.6124
            80  O1a O    31.9748  -29.5814
            81  N1b N    14.9766  -19.6624
            82  C1b C    16.1702  -17.5736
            83  C1b C    27.1285  -26.8445
            84  C5a C    13.7830  -18.9626
            85  C1b C    14.9766  -16.8637
            86  C5a C    25.9248  -27.5338
            87  C1c C    12.5688  -19.6624
            88  O5a O    13.7830  -17.5736
            89  C1b C    14.9766  -15.4848
            90  N1b N    24.7106  -26.8651
            91  O5a O    25.9350  -28.9539
            92  C1b C    12.5688  -21.0514
            93  N1b N    11.3752  -18.9626
            94  C1b C    13.7830  -14.7749
            95  C1c C    23.5272  -27.5750
            96  C8y C    13.7830  -21.7410
            97  C5a C    10.1611  -19.6624
            98  N1a N    13.7830  -13.3960
            99  C5a C    22.3029  -26.8752
            100 C1b C    23.5272  -28.9539
            101 C8x C    15.0384  -21.1851
            102 N4x N    13.9167  -23.1196
            103 C1c C     8.9776  -18.9626
            104 O5a O    10.1611  -21.0514
            105 N1b N    21.0988  -27.5854
            106 O5a O    22.3029  -25.4862
            107 O1a O    22.3234  -29.6638
            108 N5x N    15.9643  -22.2244
            109 C8x C    15.2851  -23.4079
            110 N1b N     7.7634  -19.6624
            111 C1b C     8.9776  -17.5736
            112 C1b C    19.9052  -26.8958
            113 C5a C     6.5493  -18.9626
            114 C1c C    10.1611  -16.8637
            115 C5a C    18.7015  -27.5854
            116 C1c C     6.5493  -17.5736
            117 O5a O     5.3351  -19.6624
            118 C1a C    10.1405  -15.7832
            119 C1a C    11.1282  -17.3471
            120 N1b N    17.4873  -26.9063
            121 O5a O    18.7116  -28.9846
            122 N1b N     5.3351  -16.8637
            123 C1b C     7.7634  -16.8637
            124 C1c C    16.2833  -27.6060
            125 C5a C     5.3351  -15.4848
            126 C1b C     7.7121  -15.1658
            127 C5a C    15.0795  -26.9164
            128 C1c C    16.3039  -29.0052
            129 C1c C     4.1519  -14.7749
            130 O5a O     6.5493  -14.7749
            131 C6a C     8.7822  -14.1677
            132 N1y N    13.8549  -27.6367
            133 O5a O    15.0795  -25.5274
            134 C1a C    15.1001  -29.7049
            135 O1a O    17.5079  -29.6948
            136 N1b N     4.1519  -13.3960
            137 C1b C     2.9479  -15.4848
            138 O6a O     8.4530  -12.8198
            139 O6a O     9.9862  -14.6203
            140 C1y C    12.6924  -26.7932
            141 C1x C    13.4023  -28.9846
            142 C5a C     2.9479  -12.6963
            143 C1b C     2.9479  -16.8637
            144 C1x C    11.5501  -27.6367
            145 C5a C    12.6924  -25.3833
            146 C1x C    11.9926  -28.9846
            147 C1c C     2.9479  -11.3072
            148 O5a O     1.7546  -13.3960
            149 C5a C     4.0182  -18.0057
            150 N1a N    14.1371  -24.3934
            151 O5a O    11.4782  -24.6734
            152 N1b N     4.1519  -10.6179
            153 C1b C     1.7546  -10.6179
            154 N1a N     3.1538  -19.2404
            155 O5a O     5.3043  -18.0367
            156 C5a C     4.1519   -9.2286
            157 O1a O     1.7546   -9.2286
            158 C1c C     5.3351   -8.5187
            159 O5a O     2.9479   -8.5187
            160 N1b N     6.5493   -9.2286
            161 C1b C     5.3351   -7.1297
            162 C5a C     7.7634   -8.5187
            163 C1c C     4.1519   -6.4505
            164 C1c C     7.7634   -7.1297
            165 O5a O     8.9776   -9.2286
            166 C1a C     2.9479   -7.1297
            167 C1a C     4.1519   -5.0615
            168 N1b N     8.9776   -6.4505
            169 C1b C     6.5493   -6.4505
            170 C5a C    10.1611   -7.1297
            171 C1b C     6.5493   -5.0615
            172 C1b C    11.3752   -6.4505
            173 O5a O    10.1611   -8.5187
            174 C1b C     5.3351   -4.3412
            175 N1b N    12.5688   -7.1297
            176 C1b C     5.3351   -2.9727
            177 C5a C    13.7830   -6.4505
            178 N1a N     4.1519   -2.2834
            179 C1c C    14.9766   -7.1297
            180 O5a O    13.7830   -5.0615
            181 N1b N    16.1702   -6.4505
            182 C1b C    14.9766   -8.5187
            183 C5a C    17.3844   -7.1297
            184 C1c C    13.7830   -9.2286
            185 C1c C    18.5881   -6.4505
            186 O5a O    17.3844   -8.5187
            187 C1a C    13.7830  -10.6179
            188 C1a C    12.5688   -8.5187
            189 N1b N    19.7921   -7.1297
            190 C1c C    18.5881   -5.0615
            191 C5a C    21.0063   -6.4505
            192 C1a C    19.7921   -4.3412
            193 C1a C    17.3844   -4.3412
            194 C1y C    22.1895   -7.1297
            195 O5a O    21.0063   -5.0615
            196 N1x N    23.4036   -6.4505
            197 C1x C    22.2205  -10.7928
            198 C5x C    24.6178   -7.1297
            199 S3x S    23.3317  -11.5027
            200 C1y C    25.8320   -6.4505
            201 O5x O    24.6178   -8.5187
            202 S3x S    24.5355  -10.6487
            203 N1x N    27.0154   -7.1297
            204 C1c C    25.8320   -5.0615
            205 C1x C    25.8114  -11.4409
            206 C5x C    28.2192   -6.4505
            207 C1a C    24.6178   -4.3412
            208 O1a O    27.0154   -4.3412
            209 C1y C    26.9537  -10.6487
            210 C1y C    29.4334   -7.1297
            211 O5x O    28.2192   -5.0615
            212 C5x C    28.1884  -11.4409
            213 N1a N    26.9226   -9.2698
            214 N1x N    30.6374   -6.4505
            215 C1b C    29.4540   -8.2719
            216 N1x N    29.4951  -10.7412
            217 O5x O    28.2090  -12.3671
            218 C5x C    31.8310   -7.1297
            219 O1a O    28.3323   -8.6217
            220 C1y C    30.7195  -11.5439
            221 C1y C    33.0452   -6.4505
            222 O5x O    31.8310   -8.5187
            223 C5x C    31.9029  -10.7928
            224 C1b C    30.6580  -13.0051
            225 N1x N    34.2593   -7.1297
            226 C1b C    33.0452   -5.0615
            227 N1x N    33.1890  -11.5027
            228 O5x O    31.8310   -9.5067
            229 O1a O    31.9235  -13.7768
            230 C5x C    34.8356   -9.0743
            231 C1c C    34.2593   -4.3412
            232 C1y C    34.3414  -10.7928
            233 O5x O    36.0599   -9.0743
            234 C1a C    34.2593   -2.9727
            235 C1a C    35.4529   -5.0615
            236 C1b C    35.4118  -11.4821
            237 C5a C    36.8584  -10.7412
            238 N1a N    37.8154  -11.3792
            239 O5a O    36.9202   -9.6299
BOND        243
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   46  50 1
            50   46  51 2
            51   47  52 1
            52   48  53 1
            53   49  54 1
            54   49  55 1
            55   52  56 1
            56   52  57 2
            57   53  58 1
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   58  64 1
            64   58  65 2
            65   59  66 1
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   63  70 1
            70   66  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 2
            74   70  75 1
            75   70  76 1
            76   71  77 1
            77   71  78 2
            78   72  79 1
            79   72  80 1
            80   73  81 1
            81   73  82 1
            82   77  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 2
            88   85  89 1
            89   86  90 1
            90   86  91 2
            91   87  92 1
            92   87  93 1
            93   89  94 1
            94   90  95 1
            95   92  96 1
            96   93  97 1
            97   94  98 1
            98   95  99 1
            99   95 100 1
            100  96 101 2
            101  96 102 1
            102  97 103 1
            103  97 104 2
            104  99 105 1
            105  99 106 2
            106 100 107 1
            107 101 108 1
            108 102 109 1
            109 103 110 1
            110 103 111 1
            111 105 112 1
            112 110 113 1
            113 111 114 1
            114 112 115 1
            115 113 116 1
            116 113 117 2
            117 114 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 116 123 1
            123 120 124 1
            124 122 125 1
            125 123 126 1
            126 124 127 1
            127 124 128 1
            128 125 129 1
            129 125 130 2
            130 126 131 1
            131 127 132 1
            132 127 133 2
            133 128 134 1
            134 128 135 1
            135 129 136 1
            136 129 137 1
            137 131 138 1
            138 131 139 2
            139 132 140 1
            140 132 141 1
            141 136 142 1
            142 137 143 1
            143 140 144 1
            144 140 145 1
            145 141 146 1
            146 142 147 1
            147 142 148 2
            148 143 149 1
            149 145 150 1
            150 145 151 2
            151 147 152 1
            152 147 153 1
            153 149 154 1
            154 149 155 2
            155 152 156 1
            156 153 157 1
            157 156 158 1
            158 156 159 2
            159 158 160 1
            160 158 161 1
            161 160 162 1
            162 161 163 1
            163 162 164 1
            164 162 165 2
            165 163 166 1
            166 163 167 1
            167 164 168 1
            168 164 169 1
            169 168 170 1
            170 169 171 1
            171 170 172 1
            172 170 173 2
            173 171 174 1
            174 172 175 1
            175 174 176 1
            176 175 177 1
            177 176 178 1
            178 177 179 1
            179 177 180 2
            180 179 181 1
            181 179 182 1
            182 181 183 1
            183 182 184 1
            184 183 185 1
            185 183 186 2
            186 184 187 1
            187 184 188 1
            188 185 189 1
            189 185 190 1
            190 189 191 1
            191 190 192 1
            192 190 193 1
            193 191 194 1
            194 191 195 2
            195 194 196 1
            196 194 197 1
            197 196 198 1
            198 197 199 1
            199 198 200 1
            200 198 201 2
            201 199 202 1
            202 200 203 1
            203 200 204 1
            204 202 205 1
            205 203 206 1
            206 204 207 1
            207 204 208 1
            208 205 209 1
            209 206 210 1
            210 206 211 2
            211 209 212 1
            212 209 213 1
            213 210 214 1
            214 210 215 1
            215 212 216 1
            216 212 217 2
            217 214 218 1
            218 215 219 1
            219 216 220 1
            220 218 221 1
            221 218 222 2
            222 220 223 1
            223 220 224 1
            224 221 225 1
            225 221 226 1
            226 223 227 1
            227 223 228 2
            228 224 229 1
            229 225 230 1
            230 226 231 1
            231 227 232 1
            232 230 233 2
            233 231 234 1
            234 231 235 1
            235 232 236 1
            236 236 237 1
            237 237 238 1
            238 237 239 2
            239   6   9 1
            240  27  32 2
            241 108 109 2
            242 144 146 1
            243 230 232 1


entry: D00251
name: --- - Captopril (JP15/USP) - Capoten (TN) - Apopril (TN)
formula: C9H15NO3S
activity: Antihypertensive; Enzyme inhibitor [angiotensin-converting]
remark: Therapeutic category: 2144
kcf:
ATOM        14
            1   N1y N    20.0726  -15.0734
            2   C1y C    21.1520  -14.4433
            3   C5a C    18.8241  -14.3558
            4   C1x C    20.0667  -16.3278
            5   C1x C    22.2372  -15.0676
            6   C6a C    21.1520  -13.1830
            7   C1c C    17.5754  -15.0734
            8   O5a O    18.8241  -12.9147
            9   C1x C    22.2372  -16.3278
            10  O6a O    20.0550  -12.5646
            11  O6a O    22.2315  -12.5587
            12  C1b C    16.3326  -14.3558
            13  C1a C    17.5754  -16.5204
            14  S1a S    15.0841  -15.0793
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13   12  14 1
            14    5   9 1


entry: D00252
name: --- - Carbamazepine (JP15/USP) - Tegretol (TN)
formula: C15H12N2O
activity: Analgesic; Anticonvulsant
remark: Same as: C06868 Therapeutic category: 1139
kcf:
ATOM        18
            1   C8y C    25.8138  -16.0918
            2   N1y N    27.0678  -15.4768
            3   C8y C    28.3384  -16.0677
            4   C8y C    28.6645  -17.4200
            5   C8y C    25.5184  -17.4703
            6   C2x C    27.8109  -18.5337
            7   C2x C    26.4089  -18.5521
            8   C8x C    24.7745  -15.1529
            9   C8x C    23.4416  -15.5834
            10  C8x C    23.1462  -16.9619
            11  C8x C    24.1856  -17.9009
            12  C8x C    30.0176  -17.7825
            13  C8x C    31.0080  -16.7920
            14  C8x C    30.6455  -15.4389
            15  C8x C    29.2925  -15.0764
            16  C5a C    27.1234  -14.0772
            17  O5a O    25.8856  -13.3793
            18  N1a N    28.3126  -13.3740
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1


entry: D00254
name: --- - Carmustine (USAN) - Bicnu (TN)
formula: C5H9Cl2N3O2
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        12
            1   N1c N    23.3800  -16.1000
            2   C5a C    22.1900  -15.4700
            3   C1b C    24.5700  -15.4700
            4   N2b N    23.3800  -17.5000
            5   N1b N    20.9300  -16.1000
            6   O5a O    22.1900  -14.0700
            7   C1b C    25.8300  -16.1000
            8   O3a O    22.1900  -18.2700
            9   C1b C    19.7400  -15.4700
            10  X   Cl   27.0200  -15.4700
            11  C1b C    18.4800  -16.1000
            12  X   Cl   17.2900  -15.4700
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1


entry: D00256
name: --- - Cefaclor (JP15) - Cefaclor anhydrous - Alenfral (TN) - CCL
formula: C15H14ClN3O4S
remark: Same as: C06877 Therapeutic category: 6132
comment: USP as hydrate [DR:D02352] semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        24
            1   C1y C    28.7441  -14.8853
            2   N1y N    28.7441  -16.2838
            3   C2y C    29.9553  -16.9829
            4   C2y C    31.1665  -16.2838
            5   C1x C    31.1665  -14.8853
            6   S2x S    29.9553  -14.1860
            7   C1y C    27.3456  -14.8853
            8   C5x C    27.3456  -16.2838
            9   N1b N    26.1345  -14.1860
            10  C5a C    24.9231  -14.8853
            11  O5a O    24.9231  -16.2838
            12  O5x O    26.1345  -16.9829
            13  C1c C    23.7120  -14.1860
            14  X   Cl   32.3963  -16.9941
            15  C6a C    29.9553  -18.3813
            16  O6a O    28.7273  -19.0904
            17  O6a O    31.1495  -19.0709
            18  C8y C    22.4814  -14.8969
            19  C8x C    21.2718  -14.1985
            20  C8x C    20.0621  -14.8969
            21  C8x C    20.0621  -16.2937
            22  C8x C    21.2718  -16.9921
            23  C8x C    22.4814  -16.2937
            24  N1a N    23.7120  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up


entry: D00257
name: --- - Cefadroxil (JP15) - Sumacef (TN) - CDX
formula: C16H17N3O5S
remark: Same as: C06878 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        25
            1   C1y C    29.5839  -14.8852
            2   N1y N    29.5839  -16.2837
            3   C2y C    30.7951  -16.9829
            4   C2y C    32.0063  -16.2837
            5   C1x C    32.0063  -14.8852
            6   S2x S    30.7951  -14.1859
            7   C1y C    28.1854  -14.8852
            8   C5x C    28.1854  -16.2837
            9   N1b N    26.9743  -14.1859
            10  C5a C    25.7630  -14.8852
            11  O5a O    25.7630  -16.2837
            12  O5x O    26.9743  -16.9829
            13  C1c C    24.5519  -14.1859
            14  C1a C    33.2361  -16.9940
            15  C6a C    30.7951  -18.3813
            16  O6a O    29.5672  -19.0904
            17  O6a O    31.9893  -19.0709
            18  C8y C    23.3212  -14.8968
            19  C8x C    22.1116  -14.1984
            20  C8x C    20.9019  -14.8968
            21  C8y C    20.9019  -16.2936
            22  C8x C    22.1116  -16.9920
            23  C8x C    23.3212  -16.2936
            24  N1a N    24.5519  -12.7829
            25  O1a O    19.7038  -16.9857
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1


entry: D00258
name: --- - Cefixime (JP15/USP) - Suprax (TN) - CFIX
formula: C16H15N5O7S2
activity: Antibacterial
remark: Same as: C06881 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        30
            1   C1y C    29.6672  -15.9380
            2   N1y N    29.6672  -17.3302
            3   C2y C    30.8730  -18.0261
            4   C2y C    32.0786  -17.3302
            5   C1x C    32.0786  -15.9380
            6   S2x S    30.8730  -15.2419
            7   C1y C    28.2749  -15.9380
            8   C5x C    28.2749  -17.3302
            9   N1b N    27.0694  -15.2419
            10  C5a C    25.8635  -15.9380
            11  O5a O    25.8635  -17.3302
            12  O5x O    27.0694  -18.0261
            13  C2c C    24.6578  -15.2419
            14  C2b C    33.3028  -18.0372
            15  C8y C    23.4328  -15.9496
            16  C2a C    34.5134  -17.3386
            17  C8x C    22.3078  -15.1071
            18  S2x S    21.1546  -15.9164
            19  C8y C    21.5678  -17.2632
            20  N5x N    22.9764  -17.2864
            21  N2b N    24.6577  -13.8282
            22  O2a O    23.4431  -13.1270
            23  C6a C    30.8730  -19.4411
            24  O6a O    29.6633  -20.1394
            25  O6a O    32.0951  -20.1466
            26  C1b C    22.2196  -13.8332
            27  C6a C    20.9928  -13.1242
            28  O6a O    19.7684  -13.8299
            29  O6a O    20.9937  -11.7573
            30  N1a N    20.7106  -18.4029
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25    3  23 1
            26   23  24 2
            27   23  25 1
            28   22  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   19  30 1


entry: D00259
name: --- - Ceforanide (USP) - Precef (TN)
formula: C20H21N7O6S2
activity: Antibacterial
remark: Same as: C06884 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        35
            1   C1y C    30.9524  -15.3095
            2   N1y N    30.9524  -16.6804
            3   C2y C    32.1396  -17.3656
            4   C2y C    33.3268  -16.6804
            5   C1x C    33.3268  -15.3095
            6   S2x S    32.1396  -14.6241
            7   C1y C    29.5815  -15.3095
            8   C5x C    29.5815  -16.6804
            9   N1b N    28.3945  -14.6241
            10  C5a C    27.2073  -15.3095
            11  O5a O    27.2073  -16.6804
            12  O5x O    28.3945  -17.3656
            13  C1b C    26.0202  -14.6241
            14  C1b C    34.5321  -17.3766
            15  C6a C    32.1396  -18.7363
            16  O6a O    30.9359  -19.4314
            17  O6a O    33.3101  -19.4121
            18  C8y C    24.8138  -15.3210
            19  S2a S    35.7240  -16.6886
            20  C8y C    36.9109  -17.3741
            21  N5x N    37.3765  -18.6623
            22  N5x N    38.7476  -18.6905
            23  N5x N    39.1319  -17.3038
            24  N4y N    37.9981  -16.5317
            25  C1b C    37.9981  -15.1356
            26  C6a C    39.2263  -14.4267
            27  O6a O    40.4160  -15.1138
            28  O6a O    39.2266  -13.0203
            29  C8y C    23.5801  -14.6087
            30  C8x C    22.3677  -15.3086
            31  C8x C    22.3676  -16.7086
            32  C8x C    23.6013  -17.4210
            33  C8x C    24.8137  -16.7210
            34  C1b C    23.5803  -13.2300
            35  N1a N    22.3753  -12.5340
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   18  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   18  33 1
            37   29  34 1
            38   34  35 1


entry: D00260
name: --- - Cefotetan (JP15/USP)
formula: C17H17N7O8S4
activity: Antibacterial
remark: Same as: C06886 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        36
            1   C1y C    25.2124  -20.1395
            2   N1y N    25.2124  -21.5104
            3   C2y C    26.3996  -22.1956
            4   C2y C    27.5868  -21.5104
            5   C1x C    27.5868  -20.1395
            6   S2x S    26.3996  -19.4541
            7   C1z C    23.8415  -20.1395
            8   C5x C    23.8415  -21.5104
            9   N1b N    22.6545  -19.4541
            10  C5a C    21.4673  -20.1395
            11  O5a O    21.4673  -21.5104
            12  O5x O    22.6545  -22.1956
            13  C1y C    20.2802  -19.4541
            14  C1b C    28.7921  -22.2066
            15  C6a C    26.3996  -23.5663
            16  O6a O    25.1959  -24.2614
            17  O6a O    27.5701  -24.2421
            18  S2a S    29.9840  -21.5186
            19  C8y C    31.1709  -22.2041
            20  N5x N    31.6365  -23.4923
            21  N5x N    33.0076  -23.5205
            22  N5x N    33.3919  -22.1338
            23  N4y N    32.2581  -21.3617
            24  O2a O    23.8415  -17.9457
            25  C1a C    25.0261  -17.2617
            26  C1a C    32.2581  -19.9656
            27  S2x S    19.9208  -18.1123
            28  C2y C    18.5790  -18.4717
            29  S2x S    18.9384  -19.8135
            30  C2c C    17.3488  -17.7609
            31  C5a C    16.1364  -18.4603
            32  C6a C    17.3494  -16.3800
            33  N1a N    14.9579  -17.7794
            34  O5a O    16.1355  -19.8796
            35  O6a O    18.5701  -15.6760
            36  O6a O    16.1452  -15.6841
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2


entry: D00261
name: --- - Cefprozil (USP) - Cefprozil monohydrate - Cefzil (TN) - CFPZ
formula: C18H19N3O5S. H2O
activity: Antibacterial
remark: Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        28
            1   C1y C    28.4764  -14.8915
            2   N1y N    28.4764  -16.2906
            3   C2y C    29.6881  -16.9900
            4   C2y C    30.8998  -16.2906
            5   C1x C    30.8998  -14.8915
            6   S2x S    29.6881  -14.1919
            7   C1y C    27.0773  -14.8915
            8   C5x C    27.0773  -16.2906
            9   N1b N    25.8657  -14.1919
            10  C5a C    24.6538  -14.8915
            11  O5a O    24.6538  -16.2906
            12  O5x O    25.8657  -16.9900
            13  C1c C    23.4422  -14.1919
            14  C2b C    32.1301  -17.0012
            15  C6a C    29.6881  -18.3890
            16  O6a O    28.4596  -19.0984
            17  O6a O    30.8828  -19.0789
            18  C8y C    22.2110  -14.9031
            19  C8x C    21.0009  -14.2044
            20  C8x C    19.7907  -14.9031
            21  C8y C    19.7907  -16.3005
            22  C8x C    21.0009  -16.9992
            23  C8x C    22.2110  -16.3005
            24  N1a N    23.4422  -12.7883
            25  O1a O    18.5921  -16.9928
            26  C2b C    33.3387  -16.3036
            27  C1a C    34.5396  -16.9974
            28  O0  O    23.7300  -18.6200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
            28   14  26 2
            29   26  27 1


entry: D00262
name: --- - Cefuroxime (USAN) - Cefuroxime (TN)
formula: C16H16N4O8S
activity: Antibacterial
remark: Same as: C06894 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        29
            1   C1y C    26.5887  -14.5749
            2   N1y N    26.5887  -15.9706
            3   C2y C    27.7976  -16.6683
            4   C2y C    29.0063  -15.9706
            5   C1x C    29.0063  -14.5749
            6   S2x S    27.7976  -13.8770
            7   C1y C    25.1929  -14.5749
            8   C5x C    25.1929  -15.9706
            9   N1b N    23.9843  -13.8770
            10  C5a C    22.7754  -14.5749
            11  O5a O    22.7754  -15.9706
            12  O5x O    23.9843  -16.6683
            13  C2c C    21.5666  -13.8770
            14  C1b C    30.2335  -16.6795
            15  C6a C    27.7976  -18.0639
            16  O6a O    26.5719  -18.7716
            17  O6a O    28.9893  -18.7521
            18  C8y C    20.3385  -14.5865
            19  O2x O    19.1869  -13.7756
            20  C8x C    18.0553  -14.6205
            21  C8x C    18.5090  -15.9579
            22  C8x C    19.9211  -15.9398
            23  N2b N    21.5665  -12.4600
            24  O2a O    20.3491  -11.7573
            25  C1a C    19.1514  -12.4491
            26  O7a O    31.4594  -15.9723
            27  C7a C    32.6442  -16.6569
            28  N1a N    33.8373  -15.9685
            29  O7a O    32.6438  -18.0598
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   23  24 1
            27   24  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: D00263
name: --- - Cefalexin (JP15) - Keflex (TN) - CEX
formula: C16H17N3O4S
remark: Same as: C06895 Therapeutic category: 6132
comment: USP as hydrate [DR:D00906] semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        24
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8x C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up


entry: D00264
name: --- - Cefradine (JAN) - Cephradine (USP) - Anspor (TN) - Velosef (TN) - CED
formula: C16H19N3O4S
activity: Antibacterial
remark: Same as: C06897 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        24
            1   C1y C    23.5055  -14.8910
            2   N1y N    23.5055  -16.2900
            3   C2y C    24.7171  -16.9894
            4   C2y C    25.9288  -16.2900
            5   C1x C    25.9288  -14.8910
            6   S2x S    24.7171  -14.1915
            7   C1y C    22.1064  -14.8910
            8   C5x C    22.1064  -16.2900
            9   N1b N    20.8950  -14.1915
            10  C5a C    19.6832  -14.8910
            11  O5a O    19.6832  -16.2900
            12  O5x O    20.8950  -16.9894
            13  C1c C    18.4716  -14.1915
            14  C1a C    27.1590  -17.0005
            15  C6a C    24.7171  -18.3882
            16  O6a O    23.4887  -19.0977
            17  O6a O    25.9118  -19.0782
            18  C2y C    17.2405  -14.9026
            19  C1x C    16.0303  -14.2039
            20  C2x C    14.8202  -14.9026
            21  C2x C    14.8202  -16.2998
            22  C1x C    16.0303  -16.9986
            23  C2x C    17.2405  -16.2998
            24  N1a N    18.4716  -12.7878
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up


entry: D00265
name: --- - Chloral hydrate (JP15/USP) - Noctec (TN)
formula: C2H3Cl3O2
activity: Sedative-hypnotic
remark: Same as: C06899 Therapeutic category: 1123
kcf:
ATOM        7
            1   C1c C    12.8100  -17.7100
            2   O1a O    12.1100  -16.4976
            3   O1a O    12.1100  -18.9224
            4   C1d C    14.2100  -17.7100
            5   X   Cl   14.9100  -18.9224
            6   X   Cl   14.9100  -16.4976
            7   X   Cl   15.6100  -17.7100
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1


entry: D00266
name: --- - Chlorambucil (USP) - Leukeran (TN)
formula: C14H19Cl2NO2
activity: Antineoplastic
remark: Therapeutic category: 3999
kcf:
ATOM        19
            1   C8y C    23.4194  -16.2229
            2   N1c N    24.6319  -15.5175
            3   C8x C    23.4194  -17.6216
            4   C8x C    22.2012  -15.5175
            5   C1b C    25.8385  -16.2229
            6   C1b C    24.6319  -14.1185
            7   C8x C    22.2012  -18.3211
            8   C8x C    20.9888  -16.2229
            9   C1b C    25.8385  -17.6216
            10  C1b C    23.4194  -13.4191
            11  C8y C    20.9946  -17.6275
            12  X   Cl   27.0566  -18.3211
            13  X   Cl   23.4194  -12.0203
            14  C1b C    19.7823  -18.3211
            15  C1b C    18.5699  -17.6275
            16  C1b C    17.3517  -18.3211
            17  C6a C    16.1392  -17.6275
            18  O6a O    14.9326  -18.3211
            19  O6a O    16.1392  -16.2229
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    8  11 1


entry: D00267
name: --- - Chlordiazepoxide (JP15/USP) - Libritabs (TN)
formula: C16H14ClN3O
activity: Tranquilizer [minor]
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C2y C    15.8134  -15.8294
            2   C8y C    14.9713  -14.7198
            3   C8y C    15.3065  -13.3630
            4   N2x N    16.5675  -12.7849
            5   N2y N    17.2192  -15.8546 #+
            6   C2y C    17.8211  -13.4072
            7   C1x C    18.1076  -14.7759
            8   C8x C    14.2994  -12.3946
            9   C8x C    12.9574  -12.7827
            10  C8y C    12.6222  -14.1395
            11  C8x C    13.6293  -15.1076
            12  C1a C    20.1966  -12.9099
            13  N1b N    18.8652  -12.4728
            14  X   Cl   11.2574  -14.5339
            15  C8y C    15.1789  -17.0791
            16  C8x C    13.7773  -17.0791
            17  O0  O    17.7925  -17.0976 #-
            18  C8x C    13.0773  -18.2916
            19  C8x C    13.7773  -19.5040
            20  C8x C    15.1789  -19.5040
            21  C8x C    15.8789  -18.2916
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   12  13 1
            14    6  13 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18    5  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2


entry: D00268
name: --- - Chlormezanone (JAN) - Trancopal (TN)
formula: C11H12ClNO3S
kcf:
ATOM        17
            1   C1y C    19.8899  -14.8352
            2   C8y C    21.0781  -14.1385
            3   S2x S    18.6957  -14.1385
            4   N1y N    19.8899  -16.2106
            5   C8x C    22.2721  -14.8352
            6   C8x C    21.0781  -12.7631
            7   C1x C    17.5017  -14.8352
            8   O3c O    17.3611  -13.2255
            9   O3c O    19.8781  -13.1728
            10  C5x C    18.6957  -16.9073
            11  C1a C    21.0781  -16.9013
            12  C8x C    23.4662  -14.1445
            13  C8x C    22.2721  -12.0781
            14  C1x C    17.5017  -16.2106
            15  O5x O    18.6957  -18.2827
            16  C8y C    23.4720  -12.7631
            17  X   Cl   24.6602  -12.0781
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 2
            15   12  16 2
            16   16  17 1
            17   10  14 1
            18   13  16 1


entry: D00269
name: --- - Chlorotrianisene - TACE (TN)
formula: C23H21ClO3
activity: Estrogen
kcf:
ATOM        27
            1   C2c C    21.0568  -15.8724
            2   C8y C    19.8455  -16.5772
            3   C8y C    22.2684  -16.5713
            4   C2c C    21.0568  -14.4688
            5   C8x C    18.6342  -15.8783
            6   C8x C    19.8513  -17.9807
            7   C8x C    22.2741  -17.9691
            8   C8x C    23.4856  -15.8607
            9   C8y C    19.8396  -13.7758
            10  X   Cl   22.2684  -13.7699
            11  C8x C    17.4227  -16.5829
            12  C8x C    18.6399  -18.6739
            13  C8x C    23.4856  -18.6622
            14  C8x C    24.6969  -16.5655
            15  C8x C    18.6342  -14.4688
            16  C8x C    19.8396  -12.3721
            17  C8y C    17.4227  -17.9807
            18  C8y C    24.6969  -17.9633
            19  C8x C    17.4169  -13.7758
            20  C8x C    18.6342  -11.6675
            21  O2a O    16.2171  -18.6796
            22  O2a O    25.9083  -18.6622
            23  C8y C    17.4169  -12.3721
            24  C1a C    14.9998  -17.9807
            25  C1a C    27.1198  -17.9633
            26  O2a O    16.2054  -11.6675
            27  C1a C    14.9941  -12.3721
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27   12  17 1
            28   14  18 1
            29   20  23 1


entry: D00270
name: --- - Chlorpromazine (USP) - Thorazine (TN)
formula: C17H19ClN2S
activity: Anti-emetic; Antipsychotic
remark: Same as: C06906 Therapeutic category: 1171
kcf:
ATOM        21
            1   C8x C     3.4300  -16.7300
            2   C8x C     3.4300  -18.1300
            3   C8x C     4.6424  -18.8300
            4   C8y C     5.8549  -18.1300
            5   C8y C     5.8549  -16.7300
            6   C8x C     4.6424  -16.0300
            7   S2x S     7.0673  -18.8300
            8   C8y C     8.2797  -18.1300
            9   C8y C     8.2797  -16.7300
            10  N4y N     7.0673  -16.0300
            11  C8x C     9.4922  -18.8300
            12  C8x C    10.7046  -18.1300
            13  C8y C    10.7046  -16.7300
            14  C8x C     9.4922  -16.0300
            15  C1b C     7.0673  -14.6300
            16  C1b C     8.2818  -13.9288
            17  C1b C     9.4783  -14.6198
            18  N1c N    10.6651  -13.9346
            19  C1a C    11.8566  -14.6228
            20  C1a C    10.6653  -12.5302
            21  X   Cl   11.9211  -16.0277
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1


entry: D00271
name: --- - Chlorpropamide (JP15/USP) - Diabinese (TN)
formula: C10H13ClN2O3S
activity: Antidiabetic
remark: Therapeutic category: 3961
comment:
The effects of the sulfonylureas are initiated by binding to and blocking an ATP-sensitive K+ channel, which has been cloned.

kcf:
ATOM        17
            1   C8x C    20.7200   -8.4700
            2   C8y C    20.7200   -9.8700
            3   C8x C    21.9324  -10.5700
            4   C8x C    23.1449   -9.8700
            5   C8y C    23.1449   -8.4700
            6   C8x C    21.9324   -7.7700
            7   X   Cl   19.5076  -10.5700
            8   S4a S    24.3824   -7.7700
            9   N1b N    25.5949   -8.4700
            10  C5a C    26.8073   -7.7700
            11  N1b N    28.0197   -8.4700
            12  C1b C    29.2322   -7.7700
            13  C1b C    30.4446   -8.4700
            14  C1a C    31.6570   -7.7700
            15  O5a O    26.8073   -6.3700
            16  O3c O    23.3925   -6.7801
            17  O3c O    25.3724   -6.7801
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16    8  16 2
            17    8  17 2


entry: D00272
name: --- - Chlortalidone (JAN) - Chlorthalidone (USP) - Hygroton (TN)
formula: C14H11ClN2O4S
activity: Diuretic
remark: Therapeutic category: 2135
kcf:
ATOM        22
            1   C8x C     7.3500  -17.0800
            2   C8x C     7.3500  -18.4800
            3   C8x C     8.5624  -19.1800
            4   C8x C     9.7749  -18.4800
            5   C8y C     9.7749  -17.0800
            6   C8y C     8.5624  -16.3800
            7   C8x C    12.1997  -18.4800
            8   C8y C    12.1997  -17.0800
            9   C1z C    10.9873  -16.3800
            10  C8x C    13.4122  -19.1800
            11  C8y C    14.6246  -18.4800
            12  C8y C    14.6246  -17.0800
            13  C8x C    13.4122  -16.3800
            14  X   Cl   15.8411  -19.1823
            15  S4a S    15.8411  -16.3777
            16  N1a N    17.0535  -15.6777
            17  O3c O    15.1370  -15.1579
            18  O3c O    16.5367  -17.5827
            19  N1x N    10.4862  -15.0106
            20  C5x C     9.0239  -15.0042
            21  O1a O    12.1997  -15.6800
            22  O5x O     8.0160  -14.0147
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   15  18 2
            20    9  19 1
            21   19  20 1
            22   20   6 1
            23    9  21 1
            24   20  22 2


entry: D00273
name: --- - Cidofovir (USAN) - Cidofovir dihydrate - Vistide (TN)
formula: C8H14N3O6P. 2H2O
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        20
            1   N4y N    24.9192  -14.7902
            2   C1b C    23.7445  -14.1122
            3   C8y C    26.0998  -14.1122
            4   C8x C    24.9192  -16.1462
            5   C1c C    22.5697  -14.7902
            6   N5x N    27.2687  -14.7902
            7   O5x O    26.0998  -12.7563
            8   C8x C    26.0998  -16.8241
            9   O2a O    22.5697  -16.1462
            10  C1b C    21.3950  -14.1122
            11  C8y C    27.2687  -16.1462
            12  C1b C    21.3950  -16.8241
            13  O1a O    20.2202  -14.7902
            14  N1a N    28.4492  -16.8241
            15  P1b P    21.3950  -18.1802
            16  O1c O    19.8462  -18.2268
            17  O1c O    21.4301  -19.8050
            18  O3b O    23.0723  -18.2268
            19  O0  O    32.9128  -16.2489
            20  O0  O    32.9128  -16.2489
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1 #Down
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    8  11 1


