# drugs

entry: D01845
name: --- - Fudosteine (JAN) - Cleanal (TN)
formula: C6H13NO3S
remark: Therapeutic category: 2233
kcf:
ATOM        11
            1   C6a C    27.6848  -15.9653
            2   C1c C    28.8956  -15.2643
            3   C1b C    30.1066  -15.9653
            4   S2a S    31.3174  -15.2643
            5   C1b C    32.5283  -15.9653
            6   C1b C    33.7391  -15.2643
            7   C1b C    34.9500  -15.9653
            8   O1a O    36.1608  -15.2643
            9   N1a N    28.8956  -13.8623
            10  O6a O    26.4433  -15.2502
            11  O6a O    27.6162  -17.3595
BOND        10
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     7   8 1
            6     4   5 1
            7     2   3 1
            8     2   9 1 #Up
            9     1  10 1
            10    1  11 2


entry: D01846
name: --- - Gimeracil (JAN)
formula: C5H4ClNO2
remark: Therapeutic category: 4229
comment: Component of Ts-1 (TN)
kcf:
ATOM        9
            1   C8y C    31.3307  -14.8911
            2   C8y C    30.1141  -15.5955
            3   C8x C    32.5418  -15.5955
            4   O1a O    31.3893  -13.4879
            5   C8x C    30.1141  -16.9930
            6   X   Cl   28.8972  -14.8911
            7   C8y C    32.5418  -16.9930
            8   N4x N    31.3307  -17.6916
            9   O5x O    33.7411  -17.6916
BOND        9
            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     5   8 1
            8     7   9 2
            9     7   8 1


entry: D01847
name: --- - Landiolol hydrochloride (JAN) - Onoact (TN) - ONO 1101 hydrochloride
formula: C25H39N3O8. HCl
remark: Therapeutic category: 2123
kcf:
ATOM        37
            1   X   Cl   23.2132  -20.7779
            2   C1y C    14.9577  -19.1885
            3   C1x C    13.9659  -18.1976
            4   O2x O    12.7171  -18.8348
            5   C1z C    12.9374  -20.2194
            6   O2x O    14.3220  -20.4379
            7   C1a C    12.9265  -21.6116
            8   C1a C    11.5348  -20.2128
            9   C8x C    22.2353  -16.4039
            10  C8x C    22.2294  -14.9947
            11  C8y C    21.0191  -17.1055
            12  C8y C    21.0191  -14.2931
            13  C8x C    19.8030  -16.3980
            14  C8x C    19.8030  -14.9947
            15  O2a O    21.0205  -12.8942
            16  C1b C    22.2326  -12.1960
            17  C1c C    23.4434  -12.8966
            18  C1b C    24.6556  -12.1985
            19  N1b N    25.8663  -12.8991
            20  C1b C    27.0784  -12.2009
            21  C1b C    28.2891  -12.9017
            22  O1a O    23.4419  -14.2954
            23  N1b N    29.4989  -12.2026
            24  C5a C    30.7121  -12.9042
            25  O5a O    31.9263  -12.2043
            26  N1y N    30.7111  -14.3031
            27  C1b C    21.0164  -18.5044
            28  C1x C    29.5014  -14.9976
            29  C1x C    29.5004  -16.3964
            30  O2x O    30.7114  -17.0969
            31  C1x C    31.9232  -16.3983
            32  C1x C    31.9242  -14.9994
            33  C1b C    19.8035  -19.2014
            34  C7a C    18.5936  -18.4996
            35  O7a O    17.3807  -19.1967
            36  C1b C    16.1706  -18.4949
            37  O7a O    18.5963  -17.1008
BOND        38
            1     4   5 1
            2     5   6 1
            3     6   2 1
            4    19  20 1
            5    13  14 1
            6    20  21 1
            7    21  23 1
            8    17  22 1 #Down
            9    12  15 1
            10    9  10 2
            11   15  16 1
            12   23  24 1
            13   24  25 2
            14    9  11 1
            15   24  26 1
            16   16  17 1
            17   11  27 1
            18   10  12 1
            19   17  18 1
            20   11  13 2
            21   18  19 1
            22   12  14 2
            23   26  28 1
            24   28  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32  26 1
            29    5   7 1
            30   27  33 1
            31   33  34 1
            32    5   8 1
            33   34  35 1
            34    2   3 1
            35   35  36 1
            36    3   4 1
            37   34  37 2
            38    2  36 1 #Down


entry: D01848
name: --- - Lanperisone hydrochloride (JAN) - NK 433
formula: C15H18F3NO. HCl
remark: Therapeutic category: 1190
kcf:
ATOM        21
            1   C8x C    16.1659  -16.2594
            2   C8y C    16.1659  -17.6631
            3   C8x C    17.3853  -18.3685
            4   C8x C    18.5978  -17.6631
            5   C8y C    18.5978  -16.2594
            6   C8x C    17.3853  -15.5611
            7   C5a C    19.8057  -15.5611
            8   C1c C    21.0118  -16.2525
            9   C1b C    22.2249  -15.5542
            10  N1y N    23.4382  -16.2454
            11  C1a C    21.0149  -17.6560
            12  O5a O    19.8011  -14.1576
            13  C1d C    14.9496  -18.3690
            14  X   F    15.6369  -19.5747
            15  X   F    14.2403  -17.1553
            16  X   F    13.7325  -19.0597
            17  C1x C    23.5954  -17.6403
            18  C1x C    24.9629  -17.9226
            19  C1x C    25.6539  -16.7094
            20  C1x C    24.7137  -15.6771
            21  X   Cl   27.7769  -16.6122
BOND        21
            1     6   1 1
            2     5   7 1
            3     8  11 1 #Up
            4     7  12 2
            5     7   8 1
            6     2  13 1
            7     1   2 2
            8    13  14 1
            9    13  15 1
            10    8   9 1
            11   13  16 1
            12    2   3 1
            13    9  10 1
            14    3   4 2
            15    4   5 1
            16   10  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  10 1
            21    5   6 2


entry: D01849
name: --- - Lercanidipine hydrochloride (JAN/USAN) - Cardiovasc (TN)
formula: C36H41N3O6. HCl
activity: Antihypertensive compound; Calcium channel blocker
remark: Therapeutic category: 2149
kcf:
ATOM        46
            1   X   Cl   32.2853  -23.9052
            2   C1y C    20.8600  -18.6010
            3   C8y C    20.8600  -19.9829
            4   C2y C    22.0493  -17.9130
            5   C2y C    19.6648  -17.9130
            6   C8x C    22.0610  -20.6709
            7   C8x C    19.6765  -20.6709
            8   C2y C    22.0493  -16.5313
            9   C7a C    23.2504  -18.6010
            10  C2y C    19.6648  -16.5313
            11  C7a C    18.4696  -18.6069
            12  C8y C    22.0669  -22.0468
            13  C8x C    19.6765  -22.0526
            14  N1x N    20.8600  -15.8433
            15  C1a C    23.2504  -15.8433
            16  O7a O    24.4456  -17.9130
            17  O7a O    23.2504  -19.9829
            18  C1a C    18.4696  -15.8433
            19  O7a O    17.2684  -17.9130
            20  O7a O    18.4696  -19.9829
            21  C8x C    20.8717  -22.7405
            22  N2b N    23.2678  -22.7405 #+
            23  C1d C    25.6409  -18.6010
            24  C1a C    16.0732  -18.6069
            25  O3a O    24.7662  -21.7785
            26  O0  O    23.2269  -24.4313 #-
            27  C1b C    26.8418  -17.9073
            28  N1c N    28.0311  -18.6010
            29  C1b C    29.2263  -17.9073
            30  C1a C    27.9670  -19.9829
            31  C1b C    30.4215  -18.5953
            32  C1c C    31.6286  -17.8961
            33  C8y C    32.8375  -18.5920
            34  C8y C    31.6269  -16.5012
            35  C8x C    32.8356  -15.8060
            36  C8x C    32.8338  -14.4111
            37  C8x C    31.6249  -13.7153
            38  C8x C    30.4178  -14.4143
            39  C8x C    30.4195  -15.8092
            40  C8x C    32.8363  -19.9805
            41  C8x C    34.0454  -20.6764
            42  C8x C    35.2524  -19.9773
            43  C8x C    35.2506  -18.5824
            44  C8x C    34.0417  -17.8866
            45  C1a C    24.9304  -19.8050
            46  C1a C    26.3253  -19.8050
BOND        48
            1     9  16 1
            2     9  17 2
            3    10  18 1
            4    11  19 1
            5    11  20 2
            6    12  21 1
            7    12  22 1
            8    16  23 1
            9    19  24 1
            10   22  25 2
            11   22  26 1
            12   23  27 1
            13   27  28 1
            14   28  29 1
            15   28  30 1
            16   29  31 1
            17   10  14 1
            18   13  21 2
            19   31  32 1
            20   32  33 1
            21    2   3 1
            22   32  34 1
            23    2   4 1
            24    2   5 1
            25    3   6 1
            26    3   7 2
            27    4   8 2
            28   34  35 1
            29   35  36 2
            30   36  37 1
            31   37  38 2
            32   38  39 1
            33   39  34 2
            34    4   9 1
            35    5  10 2
            36    5  11 1
            37    6  12 2
            38    7  13 1
            39   33  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  33 2
            45    8  14 1
            46   23  45 1
            47    8  15 1
            48   23  46 1


entry: D01850
name: --- - Meluadrine tartrate (JAN) - HSR 81
formula: C12H18ClNO2. C4H6O6
kcf:
ATOM        26
            1   C8x C    20.0037  -16.8096
            2   C8y C    20.0037  -18.2097
            3   C8x C    21.2192  -18.9097
            4   C8x C    22.4274  -18.2097
            5   C8y C    22.4274  -16.8096
            6   C8y C    21.2192  -16.1096
            7   O1a O    18.7915  -18.9102
            8   X   Cl   21.2209  -14.7096
            9   C1c C    23.6404  -16.1104
            10  C1b C    24.8523  -16.8113
            11  N1b N    26.0653  -16.1123
            12  O1a O    23.6414  -14.7104
            13  C1d C    27.2726  -16.8096
            14  C1a C    28.2626  -15.8126
            15  C1a C    26.2756  -17.7995
            16  C1a C    28.4817  -17.5096
            17  C1c C    34.4374  -17.0415
            18  C1c C    35.6466  -16.3464
            19  C6a C    33.2224  -16.3522
            20  O1a O    34.4374  -18.4435
            21  C6a C    36.8618  -17.0357
            22  O1a O    35.6408  -14.9387
            23  O6a O    32.0133  -17.0474
            24  O6a O    33.2224  -14.9504
            25  O6a O    38.0767  -16.3347
            26  O6a O    36.8909  -18.4377
BOND        25
            1     1   2 2
            2     5   9 1
            3     2   3 1
            4     9  10 1
            5     3   4 2
            6    10  11 1
            7     4   5 1
            8     9  12 1 #Up
            9     5   6 2
            10   11  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14    2   7 1
            15   13  16 1
            16    6   8 1
            17   17  18 1
            18   17  19 1
            19   17  20 1 #Up
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   21  26 2


entry: D01851
name: --- - Mepranoprofen arbamel (JAN) - Y-23023
formula: C20H22N2O4
kcf:
ATOM        26
            1   C8y C    13.6198   -9.8173
            2   C8x C    13.6198  -11.2185
            3   C8x C    14.8362  -11.9191
            4   N5x N    14.8362   -9.1167
            5   C8y C    16.0454   -9.8173
            6   C8y C    16.0395  -11.2185
            7   C1x C    17.2499  -11.9243
            8   O2x O    17.2618   -9.1220
            9   C8y C    18.4723   -9.8277
            10  C8y C    18.4597  -11.2253
            11  C8x C    19.6635  -11.9349
            12  C8y C    20.8803  -11.2472
            13  C8x C    20.8462   -9.8962
            14  C8x C    19.6888   -9.1400
            15  C1c C    22.0873  -11.9586
            16  C1a C    22.0746  -13.3598
            17  C7a C    23.3071  -11.2691
            18  O7a O    24.5141  -11.9807
            19  O7a O    23.2730   -9.8214
            20  C1b C    25.7339  -11.2912
            21  C5a C    26.9410  -12.0028
            22  N1c N    28.1608  -11.3133
            23  C1a C    29.3678  -12.0249
            24  O5a O    26.9282  -13.4038
            25  C1a C    28.1268   -9.9121
            26  C1a C    12.4066   -9.1160
BOND        28
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   6 1
            7    12  15 1
            8     6   7 1
            9    15  16 1
            10    7  10 1
            11   15  17 1
            12    9   8 1
            13   17  18 1
            14    8   5 1
            15   17  19 2
            16   18  20 1
            17    5   4 2
            18   20  21 1
            19    4   1 1
            20   21  22 1
            21    1   2 2
            22   22  23 1
            23    2   3 1
            24   21  24 2
            25    3   6 2
            26   22  25 1
            27    9  10 2
            28    1  26 1


entry: D01852
name: --- - Milacainide tartrate (JAN)
formula: C19H25N3O. C4H6O6
remark: Therapeutic category: 2129
kcf:
ATOM        33
            1   N1c N    14.5204  -12.7142
            2   C1b C    13.3101  -12.0134
            3   C1b C    12.0998  -12.7142
            4   C1b C    10.8895  -12.0134
            5   C8y C     9.6792  -12.7142
            6   C8x C     8.4671  -12.0163
            7   N5x N     7.2568  -12.7170
            8   C8x C     7.2585  -14.1156
            9   C8x C     8.4705  -14.8134
            10  C8x C     9.6808  -14.1127
            11  C5a C    14.5187  -14.1156
            12  O5a O    15.7316  -14.8178
            13  C1c C    13.3042  -14.8149
            14  C8y C    15.7348  -12.0150
            15  C8y C    16.9439  -12.7203
            16  C8x C    18.1583  -12.0211
            17  C8x C    18.1600  -10.6197
            18  C8x C    16.9473   -9.9176
            19  C8y C    15.7329  -10.6168
            20  C1a C    16.9399  -14.1217
            21  C1a C    14.5191   -9.9162
            22  C1a C    12.0913  -14.1129
            23  N1a N    13.3026  -16.2163
            24  O6a O    21.1203  -15.1437
            25  C6a C    22.3308  -14.4429
            26  C1c C    23.5413  -15.1437
            27  C1c C    24.7518  -14.4429
            28  C6a C    25.9623  -15.1437
            29  O6a O    27.1727  -14.4429
            30  O6a O    22.3308  -13.0413
            31  O1a O    23.5413  -16.5453
            32  O1a O    24.7518  -13.0413
            33  O6a O    25.9623  -16.5453
BOND        33
            1     4   5 1
            2    15  20 1
            3     2   3 1
            4    19  21 1
            5     3   4 1
            6    13  22 1
            7     1   2 1
            8    13  23 1 #Up
            9     5   6 2
            10    6   7 1
            11    1  11 1
            12    7   8 2
            13   11  12 2
            14    8   9 1
            15   11  13 1
            16    9  10 2
            17    1  14 1
            18   10   5 1
            19   14  15 2
            20   15  16 1
            21   16  17 2
            22   17  18 1
            23   18  19 2
            24   19  14 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  30 2
            31   26  31 1 #Up
            32   27  32 1 #Up
            33   28  33 2


entry: D01853
name: --- - Miproxifene phosphate (JAN) - Tat 59
formula: C29H36NO5P
kcf:
ATOM        36
            1   C2c C    25.0805  -17.7811
            2   C2c C    25.0455  -19.1638
            3   C8y C    23.8502  -17.0488
            4   C8y C    26.3577  -17.0370
            5   C8y C    23.8969  -19.8786
            6   C1b C    26.3109  -19.8786
            7   C8x C    23.8443  -15.6718
            8   C8x C    22.6491  -17.7518
            9   C8x C    26.3868  -15.7069
            10  C8x C    27.5062  -17.7693
            11  C8x C    22.6900  -19.1873
            12  C8x C    23.8446  -21.2554
            13  C8x C    22.6314  -14.9746
            14  C8x C    21.4245  -17.0897
            15  C8x C    27.5413  -14.9686
            16  C8x C    28.7541  -17.0370
            17  C8x C    21.4948  -19.8903
            18  C8x C    22.7193  -21.9644
            19  C8y C    21.4303  -15.6835
            20  C8y C    28.7717  -15.6777
            21  C8y C    21.5007  -21.2848
            22  O2a O    20.1588  -15.0038
            23  C1b C    20.1413  -13.5743
            24  C1b C    18.9110  -12.8830
            25  N1c N    18.8758  -11.4943
            26  C1a C    17.7040  -10.8089
            27  C1a C    20.1530  -10.7443
            28  C1a C    27.5296  -19.1861
            29  C1c C    20.2934  -21.9973
            30  C1a C    19.0729  -21.3079
            31  C1a C    20.3067  -23.3989
            32  O2b O    29.9900  -14.9842
            33  P1b P    31.1996  -15.6923
            34  O1c O    32.4034  -16.3909
            35  O1c O    30.4847  -16.9005
            36  O3b O    31.8865  -14.4722
BOND        38
            1     4  10 2
            2     5  11 2
            3     5  12 1
            4     7  13 2
            5     8  14 1
            6     9  15 2
            7    10  16 1
            8    11  17 1
            9    12  18 2
            10   13  19 1
            11   15  20 1
            12   17  21 2
            13   19  22 1
            14   22  23 1
            15   23  24 1
            16   24  25 1
            17   25  26 1
            18   25  27 1
            19   14  19 2
            20   16  20 2
            21   18  21 1
            22    6  28 1
            23    1   2 2
            24   21  29 1
            25    1   3 1
            26   29  30 1
            27    1   4 1
            28   29  31 1
            29    2   5 1
            30   20  32 1
            31    2   6 1
            32   32  33 1
            33    3   7 1
            34   33  34 1
            35    3   8 2
            36   33  35 1
            37    4   9 1
            38   33  36 2


entry: D01854
name: --- - Mitiglinide calcium hydrate (JAN) - Glufast (TN)
formula: (C19H24NO3)2. 2H2O. Ca
remark: Therapeutic category: 3969
kcf:
ATOM        49
            1   N1y N    16.5552  -14.8488
            2   C5a C    17.7683  -15.5470
            3   C1b C    18.9813  -14.8417
            4   C1c C    20.1942  -15.5399
            5   C6a C    21.4002  -14.8347
            6   O0  O    22.6132  -15.5329 #-
            7   C1x C    16.4095  -13.4497
            8   C1x C    15.2841  -15.4151
            9   C1y C    14.3439  -14.3781
            10  C1y C    15.0434  -13.1682
            11  C1x C    14.3410  -11.9599
            12  C1x C    12.9460  -11.9614
            13  C1x C    12.2534  -13.1714
            14  C1x C    12.9487  -14.3796
            15  O5a O    17.7713  -16.9504
            16  C1b C    20.1973  -16.9433
            17  O6a O    21.3971  -13.4313
            18  C8y C    21.4081  -17.6388
            19  C8x C    21.4103  -19.0374
            20  C8x C    22.6281  -19.7400
            21  C8x C    23.8429  -19.0321
            22  C8x C    23.8398  -17.6287
            23  C8x C    22.6220  -16.9332
            24  Z   Ca   27.7685  -15.9137 #2+
            25  O0  O    31.6400  -15.8200
            26  O0  O    31.7100  -17.5700
            27  N1y N    16.5552  -14.8488
            28  C5a C    17.7683  -15.5470
            29  O5a O    17.7713  -16.9504
            30  C1b C    18.9813  -14.8417
            31  C1c C    20.1942  -15.5399
            32  C6a C    21.4002  -14.8347
            33  O0  O    22.6132  -15.5329 #-
            34  O6a O    21.3971  -13.4313
            35  C1b C    20.1973  -16.9433
            36  C8y C    21.4081  -17.6388
            37  C8x C    21.4103  -19.0374
            38  C8x C    22.6281  -19.7400
            39  C8x C    23.8429  -19.0321
            40  C8x C    23.8398  -17.6287
            41  C8x C    22.6220  -16.9332
            42  C1x C    16.4095  -13.4497
            43  C1y C    15.0434  -13.1682
            44  C1y C    14.3439  -14.3781
            45  C1x C    12.9487  -14.3796
            46  C1x C    12.2534  -13.1714
            47  C1x C    12.9460  -11.9614
            48  C1x C    14.3410  -11.9599
            49  C1x C    15.2841  -15.4151
BOND        50
            1     4   5 1
            2     1   2 1
            3     5   6 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14   9 1
            10    2  15 2
            11    2   3 1
            12    4  16 1 #Up
            13    1   7 1
            14    5  17 2
            15    7  10 1
            16   16  18 1
            17    9   8 1
            18    8   1 1
            19    3   4 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
            26   31  32 1
            27   27  28 1
            28   32  33 1
            29   44  43 1
            30   43  48 1
            31   48  47 1
            32   47  46 1
            33   46  45 1
            34   45  44 1
            35   28  29 2
            36   28  30 1
            37   31  35 1 #Up
            38   27  42 1
            39   32  34 2
            40   42  43 1
            41   35  36 1
            42   44  49 1
            43   49  27 1
            44   30  31 1
            45   36  37 2
            46   37  38 1
            47   38  39 2
            48   39  40 1
            49   40  41 2
            50   41  36 1


entry: D01855
name: --- - Mozavaptane hydrochloride (JAN)
formula: C27H29N3O2. HCl
kcf:
ATOM        33
            1   X   Cl   34.0981  -17.4010
            2   N1y N    26.9237  -18.2712
            3   C5a C    25.7100  -18.9682
            4   O5a O    25.7031  -20.3685
            5   C8y C    24.5008  -18.2619
            6   C8x C    23.2913  -18.9524
            7   C8x C    22.1520  -18.2461
            8   C8y C    22.0891  -16.8458
            9   C8x C    23.3054  -16.1517
            10  C8x C    24.4679  -16.8580
            11  N1b N    20.8796  -16.1469
            12  C5a C    19.6702  -16.8400
            13  C8y C    18.4608  -16.1398
            14  O5a O    19.6672  -18.2403
            15  C8x C    17.2497  -16.8371
            16  C8x C    16.0404  -16.1369
            17  C8x C    16.0420  -14.7394
            18  C8x C    17.2531  -14.0421
            19  C8y C    18.4625  -14.7423
            20  C1a C    19.6762  -14.0436
            21  C1x C    28.0739  -19.0573
            22  C1x C    29.4161  -18.6499
            23  C1x C    29.9374  -17.3534
            24  C1y C    29.2399  -16.1424
            25  C8y C    27.8559  -15.9698
            26  C8y C    26.9224  -16.9188
            27  C8x C    25.4937  -16.4575
            28  C8x C    25.1854  -15.0937
            29  C8x C    26.1656  -14.0981
            30  C8x C    27.5474  -14.5595
            31  N1c N    30.0336  -14.9886
            32  C1a C    31.4297  -15.0991
            33  C1a C    29.4314  -13.7244
BOND        35
            1    13  15 2
            2    15  16 1
            3    16  17 2
            4    17  18 1
            5    18  19 2
            6    19  13 1
            7    10   5 1
            8    19  20 1
            9     8  11 1
            10    2  21 1
            11    3   5 1
            12   21  22 1
            13    2  26 1
            14   11  12 1
            15   22  23 1
            16    3   2 1
            17   23  24 1
            18   25  24 1
            19   12  13 1
            20    3   4 2
            21   12  14 2
            22    5   6 2
            23    6   7 1
            24    7   8 2
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  25 1
            31    8   9 1
            32    9  10 2
            33   24  31 1
            34   31  32 1
            35   31  33 1


entry: D01856
name: --- - Nifekalant hydrochloride (JAN) - MS 551 - Shinbit (TN)
formula: C19H27N5O5. HCl
remark: Therapeutic category: 2129
kcf:
ATOM        30
            1   X   Cl   27.8315  -15.0437
            2   C8x C     9.0553  -13.9192
            3   C8y C     9.0553  -12.5189
            4   C8x C    10.2708  -11.8188
            5   C8x C    11.4793  -12.5189
            6   C8y C    11.4793  -13.9192
            7   C8x C    10.2708  -14.6193
            8   C1b C    12.6914  -14.6199
            9   N1c N    16.3298  -13.9225
            10  C1b C    17.5420  -14.6235
            11  C1b C    18.7552  -13.9244
            12  N1b N    19.9672  -14.6254
            13  C8y C    21.1803  -13.9261
            14  C8x C    21.1775  -12.5261
            15  C8y C    22.3906  -11.8268
            16  N4y N    23.6028  -12.5279
            17  C8y C    23.6018  -13.9281
            18  N4y N    22.3886  -14.6272
            19  C1a C    22.3866  -16.0275
            20  O5x O    24.8138  -14.6291
            21  C1a C    24.8160  -11.8287
            22  O5x O    22.3917  -10.4266
            23  C1b C    15.1163  -14.6194
            24  C1b C    13.9070  -13.9193
            25  N2b N     7.8429  -11.8181 #+
            26  O3a O     7.8438  -10.4179
            27  O0  O     6.6301  -12.5176 #-
            28  C1b C    16.3320  -12.5223
            29  C1b C    17.5457  -11.8241
            30  O1a O    17.5477  -10.4239
BOND        30
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13  14 2
            6    14  15 1
            7    15  16 1
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11   18  19 1
            12   17  20 2
            13   16  21 1
            14   15  22 2
            15    7   2 1
            16    9  23 1
            17   23  24 1
            18   24   8 1
            19    8   6 1
            20    3  25 1
            21    2   3 2
            22   25  26 2
            23    3   4 1
            24   25  27 1
            25    4   5 2
            26    9  28 1
            27    5   6 1
            28   28  29 1
            29    6   7 2
            30   29  30 1


entry: D01857
name: --- - Olanexidine hydrochloride hydrate (JAN) - Olanexidine hydrochloride (USAN)
formula: 2HCl. (C17H27Cl2N5)2. H2O
activity:
Topical antimicrobial for pathogenic microorganisms, particularly those causing nosocomial or wound infection

kcf:
ATOM        51
            1   C8x C    13.2222  -16.2605
            2   C8y C    13.2222  -17.6605
            3   C8y C    14.4376  -18.3606
            4   C8x C    15.6459  -17.6605
            5   C8y C    15.6459  -16.2605
            6   C8x C    14.4376  -15.5604
            7   X   Cl   14.4393  -19.7607
            8   X   Cl   12.0100  -18.3613
            9   C1b C    16.8588  -15.5613
            10  N1b N    18.0709  -16.2623
            11  C2c C    19.2840  -15.5631
            12  N1b N    20.4960  -16.2640
            13  C2c C    21.7089  -15.5650
            14  N1b N    22.9210  -16.2659
            15  C1b C    24.1340  -15.5667
            16  C1b C    25.3459  -16.2678
            17  C1b C    26.5590  -15.5686
            18  C1b C    27.7710  -16.2695
            19  C1b C    28.9841  -15.5704
            20  C1b C    30.1960  -16.2713
            21  C1b C    31.4091  -15.5721
            22  C1a C    32.6211  -16.2730
            23  N2a N    19.2850  -14.1630
            24  N2a N    21.7099  -14.1649
            25  X   Cl   36.7818  -15.5469
            26  O0  O    37.1000  -18.1300
            27  C8x C    13.2222  -16.2605
            28  C8y C    13.2222  -17.6605
            29  C8y C    14.4376  -18.3606
            30  C8x C    15.6459  -17.6605
            31  C8y C    15.6459  -16.2605
            32  C8x C    14.4376  -15.5604
            33  C1b C    16.8588  -15.5613
            34  N1b N    18.0709  -16.2623
            35  C2c C    19.2840  -15.5631
            36  N1b N    20.4960  -16.2640
            37  C2c C    21.7089  -15.5650
            38  N2a N    21.7099  -14.1649
            39  N1b N    22.9210  -16.2659
            40  C1b C    24.1340  -15.5667
            41  C1b C    25.3459  -16.2678
            42  C1b C    26.5590  -15.5686
            43  C1b C    27.7710  -16.2695
            44  C1b C    28.9841  -15.5704
            45  C1b C    30.1960  -16.2713
            46  C1b C    31.4091  -15.5721
            47  C1a C    32.6211  -16.2730
            48  N2a N    19.2850  -14.1630
            49  X   Cl   14.4393  -19.7607
            50  X   Cl   12.0100  -18.3613
            51  X   Cl   36.7818  -15.5469
BOND        48
            1    13  24 2
            2     9  10 1
            3    10  11 1
            4     1   2 2
            5    11  12 1
            6     2   3 1
            7    12  13 1
            8     3   4 2
            9    13  14 1
            10    4   5 1
            11   14  15 1
            12    5   6 2
            13   15  16 1
            14    6   1 1
            15   16  17 1
            16   17  18 1
            17    3   7 1
            18   18  19 1
            19   19  20 1
            20    2   8 1
            21   20  21 1
            22   21  22 1
            23    5   9 1
            24   11  23 2
            25   37  38 2
            26   33  34 1
            27   34  35 1
            28   27  28 2
            29   35  36 1
            30   28  29 1
            31   36  37 1
            32   29  30 2
            33   37  39 1
            34   30  31 1
            35   39  40 1
            36   31  32 2
            37   40  41 1
            38   32  27 1
            39   41  42 1
            40   42  43 1
            41   29  49 1
            42   43  44 1
            43   44  45 1
            44   28  50 1
            45   45  46 1
            46   46  47 1
            47   31  33 1
            48   35  48 2


entry: D01858
name: --- - Panazepide (JAN) - FK 480 - FR 120480
formula: C26H19FN4O2
kcf:
ATOM        33
            1   C8y C    27.3295   -6.9374
            2   N1y N    28.5737   -6.3044
            3   C5x C    29.8521   -6.8765
            4   C1y C    30.1977   -8.2230
            5   C8y C    27.0544   -8.3192
            6   N2x N    29.3608   -9.3486
            7   C2y C    27.9599   -9.3874
            8   C8y C    26.2771   -6.0141
            9   C8x C    24.9513   -6.4639
            10  C8x C    24.6762   -7.8458
            11  C8x C    25.7286   -8.7690
            12  C1x C    28.3562   -4.9255
            13  C1x C    26.9775   -4.7063
            14  O5x O    30.9111   -5.9828
            15  C8y C    27.3872  -10.6705
            16  N1b N    31.3824   -8.8900
            17  C5a C    32.5949   -8.1900
            18  C8y C    33.8073   -8.8900
            19  O5a O    32.5949   -6.7902
            20  N4x N    33.9537  -10.2826
            21  C8y C    35.3234  -10.5737
            22  C8y C    36.0235   -9.3611
            23  C8x C    35.0865   -8.3205
            24  C8x C    36.0234  -11.7862
            25  C8x C    37.4234  -11.7862
            26  C8x C    38.1235  -10.5735
            27  C8x C    37.4235   -9.3611
            28  C8x C    25.9872  -10.6705
            29  C8x C    25.2872  -11.8829
            30  C8x C    25.9872  -13.0953
            31  C8x C    27.3872  -13.0953
            32  C8y C    28.0872  -11.8829
            33  X   F    29.4699  -11.8831
BOND        38
            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 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    2  12 1
            14   12  13 1
            15   13   8 1
            16    3  14 2
            17    7  15 1
            18    4  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   18  23 2
            27   21  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1
            32   15  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   15  32 1
            38   32  33 1


entry: D01859
name: --- - Pentetoreotide (JAN) - SDZ 215-811
formula: C63H87N13O19S2
kcf:
ATOM        97
            1   C8y C    31.0852  -25.9833
            2   C8x C    30.3791  -27.1907
            3   C8x C    31.0715  -28.4059
            4   C8x C    32.4705  -28.4137
            5   C8x C    33.1766  -27.2063
            6   C8y C    32.4840  -25.9911
            7   N4x N    32.9233  -24.6559
            8   C8x C    31.7891  -23.8310
            9   C8y C    30.6550  -24.6559
            10  N1b N    23.3957  -17.6373
            11  C1y C    24.6103  -18.3363
            12  C5x C    24.6103  -19.7485
            13  O5x O    23.3923  -20.4476
            14  C5x C    33.1056  -20.4490
            15  C1y C    33.1039  -21.8469
            16  O5x O    31.8885  -19.7485
            17  N1x N    31.8850  -22.5587
            18  C5x C    30.6681  -21.8511
            19  C1y C    29.4496  -22.5559
            20  O5x O    30.6699  -20.4460
            21  N1x N    28.2396  -21.8483
            22  C5x C    27.0210  -22.5530
            23  C1y C    25.8037  -21.8454
            24  C1b C    24.5851  -22.5501
            25  N1x N    25.8055  -20.4404
            26  O5x O    27.0193  -23.9509
            27  C8y C    24.5835  -23.9481
            28  C5a C    22.1859  -18.3380
            29  C1c C    20.9742  -17.6405
            30  O5a O    22.1877  -19.7360
            31  N1b N    20.9722  -16.2423
            32  C1b C    19.7642  -18.3412
            33  C8x C    23.3762  -24.6414
            34  C8x C    23.3744  -26.0394
            35  C8x C    24.5844  -26.7399
            36  C8x C    25.7961  -26.0423
            37  C8x C    25.7978  -24.6442
            38  C1b C    29.4460  -23.9538
            39  C1b C    34.3160  -22.5439
            40  N1x N    34.3165  -19.7498
            41  C1b C    35.5255  -21.8426
            42  C1b C    36.7375  -22.5395
            43  C1b C    37.9470  -21.8382
            44  N1a N    39.1591  -22.5351
            45  C1y C    34.3050  -18.3503
            46  C5x C    33.1355  -17.6612
            47  C1c C    35.5569  -17.6417
            48  C1a C    36.7266  -18.3309
            49  O1a O    35.5457  -16.1970
            50  N1x N    31.8836  -18.3699
            51  O5x O    33.1254  -16.2629
            52  C1y C    30.6672  -17.6806
            53  C1x C    29.4621  -18.3894
            54  S3x S    28.2459  -17.6999
            55  C1x C    25.8205  -17.6364
            56  S3x S    27.0319  -18.3345
            57  C5a C    30.6560  -16.2824
            58  O5a O    31.8612  -15.5739
            59  N1b N    29.4397  -15.5932
            60  C1c C    29.4985  -14.1952
            61  C1c C    28.2822  -13.5059
            62  C1b C    30.7035  -13.4863
            63  O1a O    31.9200  -14.1757
            64  O1a O    28.2709  -12.1077
            65  C1a C    27.0771  -14.2146
            66  C8y C    19.7662  -19.7393
            67  C8x C    18.5573  -20.4306
            68  C8x C    18.5591  -21.8287
            69  C8x C    19.7707  -22.5262
            70  C8x C    20.9804  -21.8255
            71  C8x C    20.9786  -20.4275
            72  C5a C    22.2080  -15.5374
            73  O5a O    23.4165  -16.2435
            74  C1b C    22.2154  -14.1378
            75  N1c N    20.9950  -13.4380
            76  C1b C    19.7829  -14.1378
            77  C1b C    18.5708  -13.4380
            78  N1c N    17.3587  -14.1378
            79  C1b C    16.1466  -13.4380
            80  C1b C    14.9344  -14.1378
            81  N1c N    13.7223  -13.4380
            82  C1b C    12.5102  -14.1378
            83  C6a C    11.2980  -13.4380
            84  O6a O    10.0779  -14.1378
            85  O6a O    11.2908  -12.0383
            86  C1b C    13.7223  -12.0383
            87  C6a C    14.9299  -11.3385
            88  O6a O    16.1432  -12.0363
            89  O6a O    14.9277   -9.9389
            90  C1b C    17.3560  -15.5374
            91  C6a C    16.1425  -16.2349
            92  O6a O    14.9331  -15.5335
            93  O6a O    16.1398  -17.6369
            94  C1b C    20.9929  -12.0383
            95  C6a C    19.7864  -11.3421
            96  O6a O    18.5928  -12.0317
            97  O6a O    19.7860   -9.9402
BOND        101
            1     9   1 1
            2    47  48 1
            3     1   2 1
            4    47  49 1
            5     2   3 2
            6    46  50 1
            7    10  28 1
            8    46  51 2
            9     3   4 1
            10   50  52 1
            11   28  29 1
            12   52  53 1
            13    4   5 2
            14   53  54 1
            15   28  30 2
            16   11  55 1
            17    5   6 1
            18   55  56 1
            19   54  56 1
            20   29  31 1
            21   52  57 1
            22   29  32 1
            23   57  58 2
            24   11  12 1
            25   57  59 1
            26   27  33 2
            27   59  60 1
            28   33  34 1
            29   60  61 1
            30   34  35 2
            31   60  62 1
            32   35  36 1
            33   62  63 1
            34   36  37 2
            35   61  64 1
            36   37  27 1
            37   61  65 1
            38   14  15 1
            39   19  38 1
            40   38   9 1
            41   12  13 2
            42   15  39 1
            43   14  16 2
            44   12  25 1
            45   15  17 1
            46   17  18 1
            47   18  19 1
            48   18  20 2
            49   19  21 1
            50   10  11 1
            51   21  22 1
            52   22  23 1
            53   23  24 1
            54   14  40 1
            55   32  66 1
            56   23  25 1
            57   39  41 1
            58   22  26 2
            59   41  42 1
            60   24  27 1
            61   66  67 2
            62   67  68 1
            63   68  69 2
            64   69  70 1
            65   70  71 2
            66   71  66 1
            67   42  43 1
            68    6   1 2
            69   43  44 1
            70    6   7 1
            71   40  45 1
            72    7   8 1
            73   45  46 1
            74    8   9 2
            75   45  47 1
            76   31  72 1
            77   72  73 2
            78   72  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   82  83 1
            88   83  84 1
            89   83  85 2
            90   81  86 1
            91   86  87 1
            92   87  88 2
            93   87  89 1
            94   78  90 1
            95   90  91 1
            96   91  92 2
            97   91  93 1
            98   75  94 1
            99   94  95 1
            100  95  96 2
            101  95  97 1


entry: D01860
name: --- - Perazine dimalonate (JAN)
formula: C20H25N3S. (C3H4O4)2
remark: Therapeutic category: 1172
kcf:
ATOM        38
            1   N1y N    15.4621  -17.9294
            2   C8y C    14.2538  -18.6473
            3   C8y C    16.6706  -18.6416
            4   C1b C    15.4913  -16.5283
            5   C8y C    14.2480  -20.0485
            6   C8x C    13.0396  -17.9410
            7   C8y C    16.6647  -20.0485
            8   C8x C    17.8791  -17.9410
            9   C1b C    16.6589  -15.8218
            10  S2x S    15.4621  -20.7373
            11  C8x C    13.0396  -20.7373
            12  C8x C    11.8253  -18.6416
            13  C8x C    17.8674  -20.7430
            14  C8x C    19.0932  -18.6531
            15  C1b C    16.6530  -14.4149
            16  C8x C    11.8312  -20.0485
            17  C8x C    19.0874  -20.0542
            18  N1y N    17.8615  -13.7027
            19  C1x C    19.0815  -14.4090
            20  C1x C    17.8498  -12.3017
            21  C1x C    20.2900  -13.7027
            22  C1x C    19.0698  -11.6011
            23  N1y N    20.2900  -12.2959
            24  C1a C    21.4983  -11.5894
            25  O6a O    25.5366  -19.0523
            26  C6a C    26.7492  -18.3502
            27  C1b C    27.9621  -19.0454
            28  C6a C    29.1750  -18.3432
            29  O6a O    30.3878  -19.0382
            30  O6a O    26.7462  -16.9459
            31  O6a O    29.1719  -16.9389
            32  O6a O    25.5366  -19.0523
            33  C6a C    26.7492  -18.3502
            34  C1b C    27.9621  -19.0454
            35  C6a C    29.1750  -18.3432
            36  O6a O    30.3878  -19.0382
            37  O6a O    29.1719  -16.9389
            38  O6a O    26.7462  -16.9459
BOND        39
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 2
            6     7  13 1
            7     8  14 2
            8     9  15 1
            9    11  16 2
            10   13  17 2
            11   15  18 1
            12   18  19 1
            13   18  20 1
            14   19  21 1
            15   20  22 1
            16   21  23 1
            17   23  24 1
            18    7  10 1
            19   12  16 1
            20   14  17 1
            21   22  23 1
            22    1   2 1
            23    1   3 1
            24    1   4 1
            25    2   5 2
            26    2   6 1
            27    3   7 2
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   26  30 2
            33   28  31 2
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   33  38 2
            39   35  37 2


entry: D01861
name: --- - Pibutidine hydrochloride (JAN) - IT 066
formula: C19H24N4O3. HCl
kcf:
ATOM        27
            1   X   Cl   26.8886  -14.4186
            2   C2y C    13.1853  -13.6399
            3   C2y C    11.7825  -13.6328
            4   C5x C    11.7753  -15.0357
            5   C5x C    13.2249  -15.0428
            6   C8x C    20.4341  -13.6676
            7   C8y C    20.4341  -15.0706
            8   N5x N    21.6520  -15.7720
            9   C8x C    22.8627  -15.0706
            10  C8x C    22.8627  -13.6676
            11  C8y C    21.6520  -12.9662
            12  O2a O    19.2190  -15.7640
            13  C1b C    17.9626  -15.0607
            14  C2b C    17.9695  -13.6622
            15  C2b C    16.8088  -12.9570
            16  C1b C    15.6012  -13.6544
            17  N1b N    14.4007  -12.9453
            18  C1x C    22.8573   -9.4591
            19  C1x C    25.2858  -10.8619
            20  C1x C    25.2858   -9.4591
            21  C1x C    24.0751   -8.7577
            22  C1x C    24.0751  -11.5634
            23  N1y N    22.8573  -10.8619
            24  C1b C    21.6409  -11.5659
            25  N1a N    10.7955  -12.6358
            26  O5x O    10.7784  -16.0226
            27  O5x O    14.1651  -15.9931
BOND        28
            1     4   5 1
            2     5   2 1
            3    14  15 2
            4    15  16 1
            5     6   7 2
            6     7   8 1
            7    16  17 1
            8    17   2 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   13  12 1
            13   12   7 1
            14   11   6 1
            15   18  23 1
            16   22  19 1
            17   19  20 1
            18   20  21 1
            19   21  18 1
            20   13  14 1
            21   22  23 1
            22   23  24 1
            23   24  11 1
            24    3  25 1
            25    2   3 2
            26    4  26 2
            27    3   4 1
            28    5  27 2


entry: D01862
name: --- - Pitavastatin calcium (JAN) - NK 104 - Livalo (TN)
formula: (C25H23FNO4)2. Ca
remark: Therapeutic category: 2189
kcf:
ATOM        63
            1   C8y C    12.4600  -15.1200
            2   C8y C    12.4600  -16.5200
            3   C8y C    13.6733  -17.2200
            4   N5x N    14.8867  -16.5200
            5   C8y C    14.8867  -15.1200
            6   C8y C    13.6733  -14.4200
            7   C8x C    11.2467  -17.2200
            8   C8x C    11.2467  -18.6200
            9   C8x C    12.4600  -19.3200
            10  C8x C    13.6733  -18.6200
            11  C1y C    16.1000  -14.4200
            12  C8y C    11.2467  -14.4200
            13  C1x C    16.8000  -13.2067
            14  C1x C    17.5000  -14.4200
            15  C8x C    11.2462  -13.0200
            16  C8x C    10.0336  -12.3204
            17  C8y C     8.8213  -13.0208
            18  C8x C     8.8218  -14.4208
            19  C8x C    10.0345  -15.1204
            20  X   F     7.6073  -12.3204
            21  C2b C    13.6733  -13.0200
            22  C2b C    14.8858  -12.3200
            23  C1c C    14.8867  -10.9200
            24  O1a O    16.0996  -10.2208
            25  C1b C    13.6747  -10.2192
            26  C1c C    13.6733   -8.8200
            27  O1a O    12.4602   -8.1212
            28  C1b C    14.8851   -8.1188
            29  C6a C    16.2867   -8.1200
            30  O6a O    16.9877   -6.9081
            31  O0  O    16.9857   -9.3330 #-
            32  Z   Ca   20.1638   -9.4436 #2+
            33  C8y C    12.4600  -15.1200
            34  C8y C    12.4600  -16.5200
            35  C8y C    13.6733  -17.2200
            36  N5x N    14.8867  -16.5200
            37  C8y C    14.8867  -15.1200
            38  C8y C    13.6733  -14.4200
            39  C2b C    13.6733  -13.0200
            40  C2b C    14.8858  -12.3200
            41  C1c C    14.8867  -10.9200
            42  O1a O    16.0996  -10.2208
            43  C1b C    13.6747  -10.2192
            44  C1c C    13.6733   -8.8200
            45  O1a O    12.4602   -8.1212
            46  C1b C    14.8851   -8.1188
            47  C6a C    16.2867   -8.1200
            48  O6a O    16.9877   -6.9081
            49  O0  O    16.9857   -9.3330 #-
            50  C1y C    16.1000  -14.4200
            51  C1x C    16.8000  -13.2067
            52  C1x C    17.5000  -14.4200
            53  C8x C    13.6733  -18.6200
            54  C8x C    12.4600  -19.3200
            55  C8x C    11.2467  -18.6200
            56  C8x C    11.2467  -17.2200
            57  C8y C    11.2467  -14.4200
            58  C8x C    11.2462  -13.0200
            59  C8x C    10.0336  -12.3204
            60  C8y C     8.8213  -13.0208
            61  C8x C     8.8218  -14.4208
            62  C8x C    10.0345  -15.1204
            63  X   F     7.6073  -12.3204
BOND        68
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    5  11 1
            13    1  12 1
            14   13  11 1
            15   13  14 1
            16   14  11 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   12  19 1
            23   17  20 1
            24    6  21 1
            25   21  22 2
            26   23  22 1 #Down
            27   23  24 1
            28   23  25 1
            29   25  26 1
            30   26  27 1 #Up
            31   26  28 1
            32   28  29 1
            33   29  30 2
            34   29  31 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   34  56 1
            42   56  55 2
            43   55  54 1
            44   54  53 2
            45   35  53 1
            46   37  50 1
            47   33  57 1
            48   51  50 1
            49   51  52 1
            50   52  50 1
            51   57  58 2
            52   58  59 1
            53   59  60 2
            54   60  61 1
            55   61  62 2
            56   57  62 1
            57   60  63 1
            58   38  39 1
            59   39  40 2
            60   41  40 1 #Down
            61   41  42 1
            62   41  43 1
            63   43  44 1
            64   44  45 1 #Up
            65   44  46 1
            66   46  47 1
            67   47  48 2
            68   47  49 1


entry: D01863
name: --- - Cefodizime sodium (JP15) - Kenicef (TN) - Neucef (TN) - CDZM
formula: C20H18N6O7S4. 2Na
remark: Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        39
            1   C1y C    13.4400  -20.1600
            2   N1y N    13.4400  -21.5600
            3   C2y C    14.6300  -22.2600
            4   C2y C    15.8200  -21.5600
            5   C1x C    15.8200  -20.1600
            6   S2x S    14.6300  -19.4600
            7   C1y C    12.0400  -20.1600
            8   C5x C    12.0400  -21.5600
            9   N1b N    10.7800  -19.4600
            10  C5a C     9.5900  -20.1600
            11  O5a O     9.5900  -21.5600
            12  O5x O    10.7800  -22.2600
            13  C2c C     8.4000  -19.4600
            14  C1b C    17.0800  -22.2600
            15  C8y C     7.1400  -20.1600
            16  S2a S    18.2700  -21.5600
            17  C8y C    19.4600  -22.2600
            18  C8x C     6.0900  -19.3200
            19  S2x S     4.9000  -20.0900
            20  C8y C     5.3200  -21.4900
            21  N5x N     6.7200  -21.4900
            22  N2b N     8.4000  -18.0600
            23  O2a O     7.2100  -17.3600
            24  C1a C     6.0200  -17.9900
            25  N5x N    19.8800  -23.5900
            26  C8y C    21.2800  -23.5900
            27  C8y C    21.7700  -22.2600
            28  S2x S    20.5800  -21.4200
            29  C6a C    14.6300  -23.6600
            30  O0  O    15.8200  -24.3600 #-
            31  O6a O    13.3700  -24.3600
            32  N1a N     4.4800  -22.6100
            33  C6a C    24.1949  -22.2600
            34  C1b C    22.9824  -21.5600
            35  O0  O    25.4260  -21.5490 #-
            36  O6a O    24.1950  -23.6598
            37  C1a C    22.0808  -24.7384
            38  Z   Na   17.2200  -24.3600 #+
            39  Z   Na   25.0600  -19.9500 #+
BOND        40
            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 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   13  22 2
            25   22  23 1
            26   23  24 1
            27   17  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   17  28 1
            32    3  29 1
            33   29  30 1
            34   29  31 2
            35   20  32 1
            36   33  34 1
            37   27  34 1
            38   33  35 1
            39   33  36 2
            40   26  37 1


entry: D01864
name: --- - Carbazochrome (JAN)
formula: C10H12N4O3
remark: Therapeutic category: 3321
comment: Component of Ophtalm K (TN), Behyd RA (TN)
kcf:
ATOM        17
            1   C5x C    18.8030  -13.6696
            2   C2y C    18.8030  -15.0694
            3   C2x C    20.0183  -15.7693
            4   C2x C    20.0183  -12.9697
            5   C2y C    21.2263  -13.6696
            6   C2y C    21.2279  -15.0704
            7   C1y C    22.5606  -15.5019
            8   C1x C    23.3827  -14.3677
            9   N1y N    22.5581  -13.2353
            10  O5x O    17.5912  -12.9692
            11  N2b N    17.5912  -15.7700
            12  N1b N    16.3785  -15.0708
            13  C5a C    15.1665  -15.7712
            14  N1a N    13.9539  -15.0720
            15  O5a O    15.1674  -17.1710
            16  O1a O    22.9948  -16.8327
            17  C1a C    22.9892  -11.9035
BOND        18
            1     7   8 1
            2     8   9 1
            3     9   5 1
            4     4   1 1
            5     1  10 2
            6     2  11 2
            7     1   2 1
            8    11  12 1
            9     2   3 1
            10   12  13 1
            11    3   6 2
            12   13  14 1
            13    5   4 2
            14   13  15 2
            15    5   6 1
            16    7  16 1
            17    6   7 1
            18    9  17 1


entry: D01865
name: --- - Pelubiprofen (JAN)
formula: C16H18O3
kcf:
ATOM        19
            1   C2y C    21.5722  -18.5027
            2   C1x C    21.5722  -19.9030
            3   C1x C    20.3566  -20.6031
            4   C1x C    19.1481  -19.9030
            5   C1x C    19.1481  -18.5027
            6   C5x C    20.3566  -17.8026
            7   O5x O    20.3548  -16.4023
            8   C2b C    22.7845  -17.8019
            9   C8y C    23.9975  -18.5015
            10  C8x C    25.2042  -17.8036
            11  C8x C    26.4172  -18.5031
            12  C8y C    26.4179  -19.9033
            13  C8x C    25.2055  -20.6042
            14  C8x C    23.9926  -19.9045
            15  C1c C    27.6310  -20.6028
            16  C6a C    28.8432  -19.9020
            17  C1a C    27.6317  -22.0031
            18  O6a O    28.8425  -18.5017
            19  O6a O    30.0563  -20.6016
BOND        20
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    6   7 2
            12   12  15 1
            13    1   2 1
            14   15  16 1
            15    1   8 2
            16   15  17 1
            17    2   3 1
            18   16  18 2
            19    8   9 1
            20   16  19 1


entry: D01866
name: --- - Lornoxicam (JAN/USAN) - Lorcam (TN)
formula: C13H10ClN3O4S2
activity: Analgesic; Anti-inflammatory
remark: Therapeutic category: 1149
kcf:
ATOM        23
            1   C8y C    19.9545  -16.6724
            2   C8y C    21.1625  -17.3723
            3   N4y N    21.1625  -18.7720
            4   S2x S    19.9545  -19.4719
            5   C8y C    18.7394  -17.3723
            6   C8y C    18.7434  -18.7749
            7   C8x C    17.4107  -19.2123
            8   C8y C    16.5831  -18.0799
            9   S2x S    17.4041  -16.9428
            10  O3c O    21.1571  -20.1789
            11  O3c O    18.7322  -20.1717
            12  X   Cl   15.1834  -18.0842
            13  C5a C    22.3751  -16.6734
            14  O5a O    22.3763  -15.2737
            15  N1b N    23.5869  -17.3741
            16  C8y C    24.7996  -16.6751
            17  C8x C    24.7986  -15.2803
            18  C8x C    26.0114  -14.5813
            19  C8x C    27.2229  -15.2820
            20  C8x C    27.2219  -16.6817
            21  N5x N    26.0093  -17.3808
            22  C1a C    22.3751  -19.4710
            23  O1a O    19.9562  -15.2727
BOND        25
            1     4  11 2
            2     5   1 1
            3     8  12 1
            4     1   2 2
            5     2  13 1
            6     2   3 1
            7    13  14 2
            8     3   4 1
            9    13  15 1
            10    5   6 2
            11   15  16 1
            12    6   7 1
            13    7   8 2
            14    8   9 1
            15    9   5 1
            16    4   6 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    4  10 2
            24    3  22 1
            25    1  23 1


entry: D01867
name: --- - Aluminum monostearate (JP15/NF)
formula: C18H37AlO4
remark: Therapeutic category: 7119
comment: Component of Penicillin G procaine with aluminum stearate suspension
kcf:
ATOM        23
            1   O7a O    22.8937  -17.7793
            2   C7a C    23.9532  -17.1676
            3   C1b C    25.1963  -17.7793
            4   C1b C    26.3781  -17.1676
            5   C1a C    28.1105  -17.7793
            6   O7a O    23.9532  -15.9443
            7   Z   Al   21.5388  -17.0779
            8   O1a O    20.3415  -17.7693
            9   O1a O    21.5387  -15.6802
            10  C1b C    25.1963  -17.7793
            11  C1b C    26.3781  -17.1676
            12  C1b C    25.1963  -17.7793
            13  C1b C    26.3781  -17.1676
            14  C1b C    25.1963  -17.7793
            15  C1b C    26.3781  -17.1676
            16  C1b C    25.1963  -17.7793
            17  C1b C    26.3781  -17.1676
            18  C1b C    25.1963  -17.7793
            19  C1b C    26.3781  -17.1676
            20  C1b C    25.1963  -17.7793
            21  C1b C    26.3781  -17.1676
            22  C1b C    25.1963  -17.7793
            23  C1b C    26.3781  -17.1676
BOND        22
            1     1   2 1
            2     2   6 2
            3     1   7 1
            4     7   8 1
            5     7   9 1
            6     2   3 1
            7     3   4 1
            8     4  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  21 1
            20   21  22 1
            21   22  23 1
            22   23   5 1


entry: D01868
name: --- - Bekanamycin sulfate (JP15) - Kanendomycin (TN) - AKM
formula: C18H37N5O10. xH2SO4
remark: Therapeutic category: 6134
kcf:
ATOM        38
            1   C1y C    29.3765  -15.4314
            2   C1y C    29.3765  -14.0313
            3   C1y C    28.1611  -13.3312
            4   C1y C    26.9528  -14.0313
            5   C1y C    26.9528  -15.4314
            6   O2x O    28.1611  -16.1314
            7   O2a O    25.7397  -16.1306
            8   C1y C    25.7387  -17.5307
            9   C1y C    24.5247  -18.2262
            10  C1y C    24.5237  -19.6262
            11  C1y C    25.7356  -20.3271
            12  C1x C    26.9487  -19.6281
            13  C1y C    26.9497  -18.2280
            14  O2a O    23.3106  -20.3254
            15  C1b C    30.5888  -16.1321
            16  N1a N    25.7397  -13.3321
            17  N1a N    28.1621  -17.5276
            18  N1a N    25.7346  -21.7272
            19  O1a O    23.3135  -17.5237
            20  N1a N    30.5879  -17.5322
            21  C1y C    22.0932  -21.0177
            22  O2x O    20.8850  -20.3095
            23  C1y C    19.6677  -21.0017
            24  C1y C    19.6583  -22.4022
            25  C1y C    20.8667  -23.1102
            26  C1y C    22.1540  -22.4181
            27  O1a O    30.5888  -13.3306
            28  O1a O    28.1594  -11.9311
            29  C1b C    18.4599  -20.2937
            30  O1a O    17.2427  -20.9856
            31  O1a O    18.4414  -23.0942
            32  N1a N    20.8575  -24.5101
            33  O1a O    23.3620  -23.1262
            34  S4a S    31.1922  -23.5895
            35  O1d O    32.5922  -23.5895
            36  O1d O    29.7922  -23.5825
            37  O3c O    31.1851  -22.1895
            38  O3c O    31.1851  -24.9894
BOND        39
            1    26  21 1
            2    11  12 1
            3    12  13 1
            4    13   8 1
            5     6   1 1
            6    10  14 1 #Down
            7     1  15 1 #Up
            8     5   7 1 #Down
            9     4  16 1 #Down
            10   13  17 1 #Up
            11    8   7 1 #Down
            12    2  27 1 #Down
            13   11  18 1 #Up
            14    3  28 1 #Up
            15    1   2 1
            16    9  19 1 #Up
            17    2   3 1
            18   15  20 1
            19    3   4 1
            20   23  29 1 #Up
            21   29  30 1
            22   21  14 1 #Down
            23   24  31 1 #Down
            24    4   5 1
            25   25  32 1 #Up
            26    5   6 1
            27   26  33 1 #Down
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   21  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1
            36   34  35 1
            37   34  36 1
            38   34  37 2
            39   34  38 2


entry: D01869
name: --- - Ornoprostil (JAN) - Ronok (TN)
formula: C23H38O6
remark: Therapeutic category: 2329
kcf:
ATOM        29
            1   C1y C    20.8190  -17.4248
            2   C1y C    20.7571  -18.8182
            3   C5x C    19.5112  -16.9465
            4   C1b C    22.0215  -16.7066
            5   C1y C    19.4129  -19.1868
            6   C2b C    21.9726  -19.5118
            7   C1x C    18.6526  -18.0261
            8   O5x O    18.7870  -15.7063
            9   C5a C    22.0786  -15.2959
            10  O1a O    18.6957  -20.3950
            11  C2b C    23.1693  -18.8123
            12  C1b C    23.2942  -14.5775
            13  O5a O    20.8516  -14.5834
            14  C1c C    24.3775  -19.4932
            15  C1b C    24.5154  -15.2829
            16  C1b C    25.5685  -18.7994
            17  O1a O    24.3718  -20.8922
            18  C1b C    25.7367  -14.5775
            19  C1c C    26.7839  -19.4873
            20  C1b C    26.9580  -15.2829
            21  C1b C    27.9806  -18.7878
            22  C7a C    28.1794  -14.5775
            23  C1b C    29.1773  -19.4744
            24  O7a O    29.4005  -15.2829
            25  O7a O    28.2435  -13.1596
            26  C1b C    30.3857  -18.7747
            27  C1a C    26.7937  -20.8838
            28  C1a C    31.5962  -19.4717
            29  C1a C    30.6103  -14.5847
BOND        29
            1     1   4 1 #Down
            2     2   5 1
            3     2   6 1 #Up
            4     3   7 1
            5     3   8 2
            6     4   9 1
            7     5  10 1 #Down
            8     6  11 2
            9     9  12 1
            10    9  13 2
            11   11  14 1
            12   12  15 1
            13   14  16 1
            14   14  17 1 #Down
            15   15  18 1
            16   16  19 1
            17   18  20 1
            18   19  21 1
            19   20  22 1
            20   21  23 1
            21   22  24 1
            22   22  25 2
            23   23  26 1
            24    5   7 1
            25   19  27 1 #Down
            26    1   2 1
            27   26  28 1
            28    1   3 1
            29   24  29 1


entry: D01871
name: --- - Metixene hydrochloride (JAN) - Methixene hydrochloride (USAN) - Cholinfall (TN)
formula: C20H23NS. HCl. H2O
activity: Relaxant [smooth muscle]
remark: Therapeutic category: 1169
kcf:
ATOM        24
            1   C8x C    20.6003  -20.4034
            2   C8x C    20.6003  -21.8048
            3   C8x C    21.8168  -22.5054
            4   C8x C    21.8168  -19.7026
            5   C8y C    23.0265  -20.4034
            6   C8y C    23.0205  -21.8048
            7   S2x S    24.2312  -22.5107
            8   C1y C    24.2430  -19.7079
            9   C8y C    25.4537  -20.4137
            10  C8y C    25.5111  -21.8116
            11  C8x C    26.6451  -22.5212
            12  C8x C    27.8620  -21.8335
            13  C8x C    27.8746  -20.4356
            14  C8x C    26.6704  -19.7259
            15  C1b C    24.2490  -18.3064
            16  C1y C    25.4657  -17.6110
            17  C1x C    26.6716  -18.3176
            18  N1y N    27.8882  -17.6222
            19  C1x C    27.8941  -16.2208
            20  C1x C    26.6835  -15.5148
            21  C1x C    25.4669  -16.2104
            22  C1a C    29.0988  -18.3279
            23  X   Cl   30.3104  -20.0648
            24  O0  O    30.8519  -21.7215
BOND        25
            1     4   1 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     8  15 1
            9     1   2 2
            10   15  16 1
            11    5   6 1
            12    6   7 1
            13    7  10 1
            14    9   8 1
            15    8   5 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  16 1
            22    2   3 1
            23   18  22 1
            24    3   6 2
            25    5   4 2


entry: D01872
name: --- - Doxapram hydrochloride (JP15/USP) - Dopram (TN)
formula: C24H30N2O2. H2O. HCl
remark: Therapeutic category: 2219
kcf:
ATOM        30
            1   X   Cl   37.8738  -14.8648
            2   O0  O    38.2758  -16.4748
            3   C8x C    25.4800  -14.9800
            4   C8x C    25.4800  -16.3800
            5   C8x C    26.6924  -17.0800
            6   C8x C    27.9049  -16.3800
            7   C8y C    27.9049  -14.9800
            8   C8x C    26.6924  -14.2800
            9   C8x C    30.3297  -16.3800
            10  C8y C    30.3297  -14.9800
            11  C1z C    29.1173  -14.2800
            12  C8x C    31.5422  -17.0800
            13  C8x C    32.7546  -16.3800
            14  C8x C    32.7546  -14.9800
            15  C8x C    31.5422  -14.2800
            16  C1y C    30.2616  -13.4729
            17  C1x C    29.8480  -12.1354
            18  N1y N    28.4482  -12.1154
            19  C5x C    27.9966  -13.4405
            20  C1b C    27.6300  -10.9542
            21  C1a C    26.2300  -10.9542
            22  O5x O    26.5966  -13.4405
            23  C1b C    31.6616  -13.4729
            24  C1b C    32.3706  -12.2458
            25  N1y N    33.7400  -12.2463
            26  C1x C    34.4411  -13.4618
            27  C1x C    35.8411  -13.4623
            28  O2x O    36.5416  -12.2502
            29  C1x C    35.8405  -11.0347
            30  C1x C    34.4405  -11.0342
BOND        31
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     9  10 1
            8    10  11 1
            9     7  11 1
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   11  19 1
            20   18  20 1
            21   20  21 1
            22   19  22 2
            23   16  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 1


entry: D01873
name: --- - Terodiline hydrochloride (JAN/USAN)
formula: C20H27N. HCl
activity: Vasodilator [coronary]
remark: Therapeutic category: 2590
kcf:
ATOM        22
            1   C8x C    19.0537  -20.0241
            2   C8x C    19.0537  -21.4245
            3   C8x C    20.2695  -22.1248
            4   C8x C    21.4781  -21.4245
            5   C8y C    21.4781  -20.0241
            6   C8x C    20.2695  -19.3239
            7   C1c C    22.6915  -19.3247
            8   C8y C    23.9039  -20.0258
            9   C8x C    23.8972  -21.4244
            10  C8x C    25.1096  -22.1254
            11  C8x C    26.3228  -21.4261
            12  C8x C    26.3238  -20.0256
            13  C8x C    25.1116  -19.3245
            14  C1b C    22.6925  -17.9243
            15  C1c C    23.9059  -17.2249
            16  N1b N    23.9069  -15.8244
            17  C1d C    25.1203  -15.1252
            18  C1a C    25.1213  -13.7248
            19  C1a C    25.1183  -17.9261
            20  C1a C    26.3327  -15.8263
            21  C1a C    26.3249  -14.4151
            22  X   Cl   30.7949  -18.4680
BOND        22
            1     5   6 2
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13   8 1
            8     6   1 1
            9     7  14 1
            10   14  15 1
            11    5   7 1
            12   15  16 1
            13   16  17 1
            14    7   8 1
            15   17  18 1
            16    1   2 2
            17   15  19 1
            18    2   3 1
            19   17  20 1
            20    3   4 2
            21   17  21 1
            22    4   5 1


entry: D01874
name: --- - Vedaprofen (JAN/USAN)
formula: C19H22O2
activity: Anti-inflammatory [veterinary]
kcf:
ATOM        21
            1   C8x C    22.4770  -18.3349
            2   C8x C    22.4770  -19.7353
            3   C8y C    23.6927  -20.4355
            4   C8y C    23.6927  -17.6347
            5   C8y C    24.9012  -18.3349
            6   C8y C    24.8953  -19.7353
            7   C8x C    26.1050  -20.4406
            8   C8x C    27.3207  -19.7456
            9   C8x C    27.3268  -18.3453
            10  C8x C    26.1171  -17.6400
            11  C1y C    23.6945  -16.2344
            12  C1x C    24.9087  -15.5366
            13  C1x C    24.9104  -14.1362
            14  C1x C    23.6986  -13.4345
            15  C1x C    22.4850  -14.1332
            16  C1x C    22.4831  -15.5335
            17  C1c C    23.6261  -21.8359
            18  C1a C    22.4150  -22.5390
            19  C6a C    24.8404  -22.5332
            20  O6a O    24.8436  -23.9335
            21  O6a O    26.0515  -21.8301
BOND        23
            1    10   5 1
            2     4  11 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     4   1 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  11 1
            14    5   6 1
            15    3  17 1
            16    6   7 1
            17   17  18 1
            18    7   8 2
            19   17  19 1
            20    8   9 1
            21   19  20 2
            22    9  10 2
            23   19  21 1


entry: D01875
name: --- - Tiquizium bromide (JAN) - Thiaton (TN)
formula: C19H24NS2. Br
remark: Therapeutic category: 1231
kcf:
ATOM        23
            1   C1x C    21.9842  -18.1528
            2   C1x C    23.1989  -18.8524
            3   C2y C    24.4065  -18.1528
            4   C1x C    24.4065  -16.7535
            5   C2c C    25.6188  -18.8516
            6   C8y C    25.6198  -20.2508
            7   C8y C    26.8301  -18.1509
            8   C8x C    28.1142  -18.7220
            9   C8x C    29.0499  -17.6813
            10  C8x C    28.3491  -16.4701
            11  S2x S    26.9807  -16.7620
            12  C8x C    24.4811  -21.0771
            13  C8x C    24.9146  -22.4077
            14  C8x C    26.3137  -22.4063
            15  S2x S    26.7452  -21.0754
            16  C1y C    21.9842  -16.7535
            17  N2y N    23.2023  -16.0598 #+
            18  C1x C    23.1406  -14.6581
            19  C1x C    22.0008  -13.9500
            20  C1x C    20.7827  -14.6436
            21  C1x C    20.7744  -16.0454
            22  C1a C    24.8982  -14.9972
            23  X   Br   25.0654  -13.4462 #-
BOND        25
            1     8   9 1
            2     9  10 2
            3    10  11 1
            4    11   7 1
            5    16   1 1
            6     1   2 1
            7     6  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15   6 1
            12    2   3 1
            13    3   5 2
            14    3   4 1
            15    5   6 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  16 1
            22    4  17 1
            23    5   7 1
            24   17  22 1 #Up
            25    7   8 2


entry: D01876
name: --- - Pipradrol hydrochloride (JAN)
formula: C18H21NO. HCl
remark: Therapeutic category: 1179
kcf:
ATOM        21
            1   C8x C    12.3435  -12.6985
            2   C8x C    12.3435  -14.0986
            3   C8x C    13.5590  -14.7986
            4   C8x C    14.7673  -14.0986
            5   C8y C    14.7673  -12.6985
            6   C8x C    13.5590  -11.9984
            7   C1d C    15.9803  -11.9994
            8   C8y C    17.1923  -12.7004
            9   C8x C    17.1857  -14.0984
            10  C8x C    18.3978  -14.7995
            11  C8x C    19.6109  -14.1003
            12  C8x C    19.6119  -12.7002
            13  C8x C    18.3998  -11.9993
            14  O1a O    15.9711  -13.3985
            15  C1y C    15.9711  -10.5983
            16  C1x C    17.1798   -9.8898
            17  C1x C    17.1704   -8.4888
            18  C1x C    15.9524   -7.7964
            19  C1x C    14.7437   -8.5049
            20  N1x N    14.7531   -9.9059
            21  X   Cl   23.0282  -11.2843
BOND        22
            1     4   5 1
            2     5   6 2
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     6   1 1
            10    7  14 1
            11    7  15 1
            12    5   7 1
            13    7   8 1
            14    1   2 2
            15    2   3 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  15 1
            22    3   4 2


entry: D01877
name: --- - Mefruside (JP15/USAN) - Baycaron (TN)
formula: C13H19ClN2O5S2
activity: Diuretic
remark: Therapeutic category: 2135
kcf:
ATOM        23
            1   C8y C    24.5817  -18.9007
            2   S4a S    25.7900  -18.1993
            3   N1c N    26.9988  -18.8993
            4   O3c O    24.5887  -17.4923
            5   O3c O    27.0061  -17.4992
            6   C1b C    28.2068  -18.1981
            7   C1a C    26.9994  -20.2937
            8   C1z C    29.4087  -18.8981
            9   C1x C    30.6793  -18.3197
            10  C1x C    31.6153  -19.3572
            11  C1x C    30.9151  -20.5660
            12  O2x O    29.4110  -20.2782
            13  C1a C    29.4164  -17.4992
            14  C8x C    23.3813  -18.2280
            15  C8x C    24.5933  -20.2751
            16  C8y C    22.1983  -18.9298
            17  C8x C    23.4102  -20.9882
            18  C8y C    22.2042  -20.3099
            19  S4a S    20.9863  -18.2571
            20  X   Cl   21.0211  -21.0230
            21  N1a N    21.8155  -17.1264
            22  O3c O    20.0645  -19.5501
            23  O3c O    19.7339  -17.5729
BOND        24
            1    11  12 1
            2    12   8 1
            3     1   2 1
            4     8  13 1
            5     3   7 1
            6     2   4 2
            7     6   8 1
            8     2   5 2
            9     2   3 1
            10    3   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14    1  14 1
            15    1  15 2
            16   14  16 2
            17   15  17 1
            18   16  18 1
            19   16  19 1
            20   18  20 1
            21   19  21 1
            22   19  22 2
            23   19  23 2
            24   17  18 2


entry: D01878
name: --- - Tolycaine hydrochloride (JAN)
formula: C15H22N2O3. HCl
remark: Therapeutic category: 2710
kcf:
ATOM        21
            1   C8x C    10.5458  -10.8088
            2   C8x C    10.5458  -12.2107
            3   C8y C    11.7627  -12.9116
            4   C8y C    12.9724  -12.2107
            5   C8y C    12.9724  -10.8088
            6   C8x C    11.7627  -10.1080
            7   N1b N    14.1776  -12.9044
            8   C5a C    15.3882  -12.2036
            9   C1b C    16.5988  -12.8973
            10  N1c N    17.8094  -12.1964
            11  C1b C    19.0200  -12.8903
            12  C1a C    20.2306  -12.1895
            13  O5a O    15.3851  -10.8017
            14  C1b C    17.8063  -10.7946
            15  C1a C    19.0186  -10.0911
            16  C1a C    14.1868  -10.1088
            17  C7a C    11.7644  -14.3133
            18  O7a O    10.5512  -15.0157
            19  O7a O    12.9792  -15.0127
            20  C1a C    12.9809  -16.4144
            21  X   Cl   23.9190  -12.7558
BOND        20
            1     9  10 1
            2     3   4 2
            3    10  11 1
            4     4   5 1
            5    11  12 1
            6     5   6 2
            7     8  13 2
            8     6   1 1
            9    10  14 1
            10   14  15 1
            11    4   7 1
            12    5  16 1
            13    3  17 1
            14    7   8 1
            15   17  18 2
            16    1   2 2
            17   17  19 1
            18    8   9 1
            19   19  20 1
            20    2   3 1


entry: D01879
name: --- - Eptazocine hydrobromide (JAN) - Sedapain (TN)
formula: C15H21NO. HBr
remark: Therapeutic category: 1149
kcf:
ATOM        18
            1   C1z C    19.9064  -16.5320
            2   C1a C    19.5854  -17.7110
            3   C1x C    19.9126  -13.7973
            4   C1y C    20.7768  -14.6615
            5   C1x C    21.9558  -14.9764
            6   N1y N    22.5670  -16.0320
            7   C1x C    21.9620  -17.0876
            8   C1x C    20.7768  -17.4024
            9   C1x C    17.7767  -15.3035
            10  C8y C    18.8446  -17.1369
            11  C8y C    17.7828  -16.5258
            12  C8x C    16.7227  -17.1397
            13  C8x C    16.7244  -18.3648
            14  C8y C    17.7861  -18.9759
            15  C8x C    18.8462  -18.3620
            16  C1a C    23.7892  -16.0293
            17  O1a O    17.7877  -20.1981
            18  X   Br   26.7892  -16.9928
BOND        19
            1     1  10 1
            2     1   2 1
            3    11   9 1
            4     9   4 1
            5     5   6 1
            6     6   7 1
            7     4   5 1
            8     3   4 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15    7   8 1
            16    6  16 1
            17    8   1 1
            18   14  17 1
            19    3   1 1


entry: D01880
name: --- - Isopaque (JAN) - Sodium metrizoate (JAN) - Metrizoate sodium (USAN)
formula: C12H10I3N2O4. Na
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7211
comment: Component of Isopaque (TN)
kcf:
ATOM        22
            1   C8y C    16.0425  -12.9150
            2   C8y C    16.0425  -14.3151
            3   C8y C    17.2579  -15.0151
            4   C8y C    18.4662  -14.3151
            5   C8y C    18.4662  -12.9150
            6   C8y C    17.2579  -12.2150
            7   X   I    19.6791  -12.2158
            8   X   I    14.8302  -12.2143
            9   X   I    17.2596  -16.4152
            10  C6a C    17.2596  -10.8149
            11  O0  O    18.4730  -10.1164 #-
            12  O6a O    16.0479  -10.1133
            13  N1b N    19.6791  -15.0143
            14  C5a C    20.8912  -14.3132
            15  C1a C    22.1043  -15.0124
            16  O5a O    20.8902  -12.9131
            17  N1c N    14.8302  -15.0158
            18  C5a C    13.6173  -14.3163
            19  C1a C    14.8309  -16.4159
            20  O5a O    13.6167  -12.9162
            21  C1a C    12.4053  -15.0170
            22  Z   Na   20.8155  -10.0795 #+
BOND        21
            1     3   4 2
            2    10  11 1
            3     4   5 1
            4    10  12 2
            5     5   6 2
            6     4  13 1
            7     6   1 1
            8    13  14 1
            9    14  15 1
            10    5   7 1
            11   14  16 2
            12    2  17 1
            13    1   8 1
            14   17  18 1
            15    1   2 2
            16   17  19 1
            17    3   9 1
            18   18  20 2
            19    2   3 1
            20   18  21 1
            21    6  10 1


entry: D01881
name: --- - Astromicin sulfate (JP15/USAN) - Fortimicin (TN)
formula: C17H35N5O6. 2H2SO4
activity: Antibacterial
remark: Same as: C13353 Therapeutic category: 6134
kcf:
ATOM        38
            1   C1x C    10.1272  -17.0087
            2   C1x C    10.1272  -18.4104
            3   C1y C    11.3448  -19.1077
            4   C1y C    12.5484  -18.4104
            5   O2x O    12.5484  -17.0087
            6   C1y C    11.3448  -16.3045
            7   C1c C    11.3467  -14.9028
            8   N1a N    11.3467  -20.5094
            9   O2a O    14.1138  -19.1069
            10  N1a N    12.5553  -14.2071
            11  C1a C    10.1326  -14.2040
            12  C1y C    15.9580  -18.4086
            13  C1y C    17.1656  -19.1069
            14  C1y C    18.3798  -18.4087
            15  C1y C    18.3788  -17.0070
            16  C1y C    17.1634  -16.3037
            17  C1y C    15.9492  -17.0089
            18  N1a N    14.7319  -16.3089
            19  N1c N    19.5950  -19.1052
            20  O1a O    17.1637  -20.5085
            21  O2a O    19.5930  -16.3018
            22  O1a O    17.1624  -14.9020
            23  C1a C    19.5962  -20.5067
            24  C5a C    20.8094  -18.4069
            25  C1b C    22.0175  -19.1033
            26  O5a O    20.8084  -17.0054
            27  N1a N    23.2319  -18.4052
            28  C1a C    19.5803  -14.8957
            29  S4a S    28.2859  -17.7272
            30  O1d O    29.6804  -17.7272
            31  O1d O    26.8913  -17.7272
            32  O3c O    28.2788  -19.1217
            33  O3c O    28.2788  -16.3326
            34  S4a S    28.2859  -17.7272
            35  O1d O    29.6804  -17.7272
            36  O1d O    26.8913  -17.7272
            37  O3c O    28.2788  -19.1217
            38  O3c O    28.2788  -16.3326
BOND        37
            1    17  18 1 #Up
            2     1   2 1
            3    14  19 1 #Up
            4     4   9 1 #Down
            5    13  20 1 #Up
            6     2   3 1
            7    15  21 1 #Down
            8     7  10 1
            9    16  22 1 #Down
            10    3   4 1
            11   19  23 1
            12    7  11 1
            13   19  24 1
            14    4   5 1
            15   24  25 1
            16   12   9 1 #Down
            17   24  26 2
            18    5   6 1
            19   25  27 1
            20    6   1 1
            21   21  28 1
            22    6   7 1 #Up
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26   15  16 1
            27   16  17 1
            28   17  12 1
            29    3   8 1 #Down
            30   29  30 1
            31   29  31 1
            32   29  32 2
            33   29  33 2
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   34  38 2


entry: D01882
name: --- - Hepronicate (JAN) - Megrin (TN)
formula: C28H31N3O6
remark: Therapeutic category: 2172
kcf:
ATOM        37
            1   C8x C    24.0100  -15.2600
            2   N5x N    24.0100  -16.6600
            3   C8x C    25.2700  -17.3600
            4   C8y C    26.4600  -16.6600
            5   C8x C    26.4600  -15.2600
            6   C8x C    25.2700  -14.5600
            7   C7a C    27.7200  -17.3600
            8   O7a O    28.9100  -16.6600
            9   C1b C    30.1700  -17.3600
            10  C1d C    31.3600  -16.6600
            11  O7a O    27.7200  -18.7600
            12  C1b C    32.5500  -17.3600
            13  C1b C    31.3600  -15.2600
            14  C1b C    31.3600  -18.0600
            15  O7a O    33.7400  -16.6600
            16  C7a C    35.0000  -17.3600
            17  O7a O    32.5500  -14.5600
            18  C1b C    32.5500  -18.7600
            19  C1b C    32.5500  -20.1600
            20  C8y C    36.1900  -16.6600
            21  O7a O    35.0000  -18.7600
            22  C8x C    37.3800  -17.3600
            23  N5x N    38.5700  -16.6600
            24  C8x C    38.5700  -15.1900
            25  C8x C    37.3800  -14.5600
            26  C8x C    36.1900  -15.2600
            27  C7a C    32.5500  -13.1600
            28  C8y C    33.8100  -12.4600
            29  O7a O    31.3600  -12.3900
            30  C8x C    35.0000  -13.0900
            31  N5x N    36.1900  -12.3900
            32  C8x C    36.1900  -10.9900
            33  C8x C    35.0000  -10.3600
            34  C8x C    33.8100  -11.0600
            35  C1b C    33.8100  -20.8600
            36  C1b C    35.0000  -20.1600
            37  C1a C    36.2600  -20.8600
BOND        39
            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    7  11 2
            12   10  12 1
            13   10  13 1
            14   10  14 1
            15   12  15 1
            16   15  16 1
            17   13  17 1
            18   14  18 1
            19   18  19 1
            20   16  20 1
            21   16  21 2
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   20  26 1
            28   17  27 1
            29   27  28 1
            30   27  29 2
            31   28  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   28  34 1
            37   19  35 1
            38   35  36 1
            39   36  37 1


entry: D01883
name: --- - Aniracetam (JAN/USAN)
formula: C12H13NO3
activity: Mental performance enhancer
remark: Same as: C13355 Therapeutic category: 1190
kcf:
ATOM        16
            1   C8x C    25.0600  -18.2000
            2   C8y C    25.0600  -19.6000
            3   C8x C    26.2500  -20.3000
            4   C8x C    27.4400  -19.6000
            5   C8y C    27.4400  -18.2000
            6   C8x C    26.2500  -17.5000
            7   O2a O    23.8000  -20.3000
            8   C1a C    22.6100  -19.6000
            9   C5a C    28.7000  -17.5000
            10  O5a O    28.7000  -16.1000
            11  N1y N    29.8900  -18.2000
            12  C1x C    29.8900  -19.6000
            13  C5x C    31.2900  -17.7800
            14  C1x C    32.1300  -18.9000
            15  C1x C    31.2900  -20.0200
            16  O5x O    31.7276  -16.4502
BOND        17
            1     7   8 1
            2     2   3 1
            3     5   9 1
            4     3   4 2
            5     4   5 1
            6     9  10 2
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   12  15 1
            17   13  16 2


entry: D01884
name: --- - Sodium tyropanoate (JAN) - Tyropanoate sodium (USAN) - Bilopaque (TN)
formula: C15H17I3NO3. Na
activity: Diagnostic aid [radiopaque medium, chlolecystographic]
remark: Therapeutic category: 7229
kcf:
ATOM        23
            1   Z   Na   16.3193  -13.0069 #+
            2   N1b N    23.3595  -20.0698
            3   C5a C    24.5752  -19.3706
            4   C1b C    25.7922  -20.0679
            5   O5a O    24.5742  -17.9673
            6   C1b C    27.0079  -19.3689
            7   C1a C    28.2177  -20.0661
            8   C8y C    22.2216  -19.3694
            9   C8y C    20.9900  -17.2333
            10  C8y C    22.1864  -17.9687
            11  C8y C    19.7587  -17.9103
            12  C1b C    20.9783  -15.8326
            13  X   I    23.4179  -17.2859
            14  C8x C    19.7237  -19.3110
            15  X   I    18.5564  -17.1692
            16  C1c C    19.8813  -15.1031
            17  C8y C    20.9201  -20.0348
            18  C6a C    19.8753  -13.7083
            19  X   I    20.9201  -21.4354
            20  O6a O    21.1068  -13.0254
            21  O0  O    18.6788  -12.9612 #-
            22  C1b C    18.6064  -15.7676
            23  C1a C    17.4169  -15.0361
BOND        22
            1     2   8 1
            2     3   5 2
            3     2   3 1
            4     4   6 1
            5     9  10 2
            6     9  11 1
            7     9  12 1
            8    10   8 1
            9    10  13 1
            10   11  14 2
            11   11  15 1
            12   12  16 1
            13    8  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 2
            17   18  21 1
            18   14  17 1
            19    6   7 1
            20   16  22 1
            21    3   4 1
            22   22  23 1


entry: D01885
name: --- - Pirarubicin (JP15) - Therarubicin (TN)
formula: C32H37NO12
remark: Therapeutic category: 4235
kcf:
ATOM        45
            1   C1y C    45.7100  -16.0300
            2   O2x O    46.9281  -16.7201
            3   C1x C    48.1348  -16.0103
            4   C1x C    48.1934  -14.6103
            5   C1x C    46.9053  -13.9202
            6   C1x C    45.6986  -14.6300
            7   C8x C    31.2200  -10.4300
            8   C8x C    31.2200  -11.8300
            9   C8y C    32.4100  -12.5300
            10  C8y C    33.6700  -11.8300
            11  C8y C    33.6700  -10.4300
            12  C8x C    32.4100   -9.7300
            13  C5x C    34.8600  -12.5300
            14  C8y C    36.0500  -11.8300
            15  C8y C    36.0500  -10.4300
            16  C5x C    34.8600   -9.7300
            17  C8y C    37.3100  -12.5300
            18  C8y C    38.5000  -11.8300
            19  C8y C    38.5000  -10.4300
            20  C8y C    37.3100   -9.7300
            21  C1y C    39.6900  -12.5300
            22  C1x C    40.9500  -11.8300
            23  C1z C    40.9500  -10.4300
            24  C1x C    39.6900   -9.7300
            25  O2a O    32.4100  -13.9300
            26  C1a C    31.2200  -14.6300
            27  O5x O    34.8600  -13.9300
            28  O5x O    34.8600   -8.3300
            29  O1a O    37.3100   -8.3300
            30  O1a O    37.3100  -13.9300
            31  O2a O    39.6900  -13.9300
            32  C1y C    40.8800  -14.6300
            33  C5a C    42.1400   -9.7300
            34  C1b C    43.3300  -10.4300
            35  O1a O    44.5200   -9.7300
            36  O5a O    42.1400   -8.3300
            37  O1a O    42.1400  -11.1300
            38  C1x C    40.8800  -16.0300
            39  C1y C    42.1400  -16.7300
            40  C1y C    43.3300  -16.0300
            41  C1y C    43.3300  -14.6300
            42  O2x O    42.1400  -13.9300
            43  N1a N    42.1400  -18.1300
            44  C1a C    44.5200  -13.9300
            45  O2a O    44.5200  -16.7300
BOND        50
            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 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28    9  25 1
            29   25  26 1
            30   13  27 2
            31   16  28 2
            32   20  29 1
            33   17  30 1
            34   32  31 1 #Down
            35   21  31 1 #Down
            36   23  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   33  36 2
            40   23  37 1 #Down
            41   32  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   32  42 1
            47   39  43 1 #Up
            48   41  44 1 #Up
            49   40  45 1 #Up
            50    1  45 1 #Up


entry: D01886
name: --- - Hydrocortisone butyrate propionate (JAN) - Hydrocortisone probutate (USAN) - Pandel (TN)
formula: C28H40O7
activity: Glucocorticoid
remark: Same as: C13358 Therapeutic category: 2646
kcf:
ATOM        35
            1   C1x C    24.1500  -15.8900
            2   C5x C    24.1500  -17.2900
            3   C2x C    25.3400  -17.9900
            4   C2y C    26.5300  -17.2900
            5   C1z C    26.5300  -15.8900
            6   C1x C    25.3400  -15.1900
            7   C1x C    27.7200  -17.9900
            8   C1x C    28.9800  -17.2900
            9   C1y C    28.9800  -15.8900
            10  C1y C    27.7200  -15.1900
            11  C1y C    30.1700  -15.1900
            12  C1z C    30.1700  -13.7900
            13  C1x C    28.9800  -13.0900
            14  C1y C    27.7200  -13.7900
            15  C1x C    31.5000  -15.6100
            16  C1x C    32.2700  -14.4900
            17  C1z C    31.5000  -13.3700
            18  O5x O    22.9600  -17.9900
            19  C1a C    26.5300  -14.4900
            20  O1a O    26.5300  -13.0900
            21  C1a C    30.1700  -12.3900
            22  C5a C    31.5000  -11.6200
            23  C1b C    32.6900  -10.9200
            24  O5a O    30.3100  -10.9200
            25  O7a O    33.8800  -11.6200
            26  O7a O    32.8300  -13.0200
            27  C7a C    34.0200  -13.7200
            28  C1b C    35.2800  -13.0200
            29  O7a O    34.0200  -15.1200
            30  C1b C    36.4700  -13.7200
            31  C1a C    37.6600  -13.0200
            32  C7a C    35.0981  -10.9299
            33  C1b C    36.2795  -11.6250
            34  O7a O    35.0398   -9.5206
            35  C1a C    37.4849  -10.9420
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     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   17  22 1 #Up
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   25  32 1
            36   32  33 1
            37   32  34 2
            38   33  35 1


entry: D01887
name: --- - Bunazosin hydrochloride (JP15) - Detantol (TN)
formula: C19H27N5O3. HCl
remark: Therapeutic category: 1319 2149
kcf:
ATOM        28
            1   C8y C    27.9136  -16.0282
            2   C8y C    27.9136  -17.4318
            3   C8x C    26.6951  -18.1336
            4   C8x C    26.6951  -15.3264
            5   C8y C    25.4837  -16.0282
            6   C8y C    25.4897  -17.4318
            7   C8y C    24.2771  -18.1387
            8   N5x N    23.0586  -17.4421
            9   C8y C    23.0527  -16.0386
            10  N5x N    24.2652  -15.3315
            11  N1y N    21.8342  -15.3419
            12  C1x C    21.8344  -13.9492
            13  C1x C    20.8946  -12.9945
            14  C1x C    20.6712  -16.1391
            15  N1y N    19.5086  -13.2011
            16  C1x C    19.3269  -15.7273
            17  C1x C    18.8144  -14.4187
            18  C5a C    18.8185  -11.9875
            19  C1b C    17.4219  -11.9875
            20  C1b C    16.7272  -10.7753
            21  C1a C    15.3308  -10.7753
            22  O5a O    19.5243  -10.7743
            23  O2a O    29.1288  -15.3257
            24  C1a C    30.3446  -16.0268
            25  O2a O    29.1288  -18.1341
            26  C1a C    30.3446  -17.4330
            27  N1a N    24.2831  -19.5423
            28  X   Cl   17.6363  -18.0733
BOND        29
            1    12  13 1
            2     1   2 2
            3    11  14 1
            4     2   3 1
            5    13  15 1
            6     3   6 2
            7    14  16 1
            8     5   4 2
            9    15  17 1
            10   16  17 1
            11    5   6 1
            12   15  18 1
            13    6   7 1
            14   18  19 1
            15    7   8 2
            16   19  20 1
            17    8   9 1
            18   20  21 1
            19    9  10 2
            20   18  22 2
            21   10   5 1
            22    1  23 1
            23    4   1 1
            24   23  24 1
            25    9  11 1
            26    2  25 1
            27   25  26 1
            28   11  12 1
            29    7  27 1


entry: D01888
name: --- - Safrazine hydrochloride (JAN)
formula: C11H16N2O2. HCl
remark: Therapeutic category: 1173
comment: withdrawal drug
kcf:
ATOM        16
            1   C8y C    20.9810  -17.4331
            2   C8y C    20.9810  -18.8322
            3   C8x C    22.1994  -16.7335
            4   O2x O    19.6460  -16.9959
            5   C8x C    22.1994  -19.5377
            6   O2x O    19.6401  -19.2694
            7   C8y C    23.4061  -17.4331
            8   C1x C    18.8241  -18.1326
            9   C8x C    23.4061  -18.8322
            10  C1b C    24.6129  -16.7335
            11  C1b C    25.8256  -17.4331
            12  C1c C    27.0381  -16.7335
            13  N1b N    28.2457  -17.4312
            14  N1a N    29.4538  -16.7343
            15  C1a C    27.0384  -15.3386
            16  X   Cl   31.4718  -19.2008
BOND        16
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     7  10 1
            8    10  11 1
            9    11  12 1
            10    6   8 1
            11    7   9 2
            12   12  13 1
            13    1   2 1
            14   13  14 1
            15   12  15 1
            16    1   3 2


entry: D01889
name: --- - Imiprothrin (JAN)
formula: C17H22N2O4
remark: Therapeutic category: 7340
kcf:
ATOM        23
            1   C1y C    15.0784  -11.1685
            2   C1y C    13.6794  -11.1685
            3   C1z C    14.3867  -12.3809
            4   N1y N    19.9189  -11.1585
            5   C5x C    20.2852  -12.5083
            6   N1y N    21.7045  -12.4882
            7   C1x C    22.1788  -11.2768
            8   C5x C    21.0918  -10.4018
            9   C1b C    18.7035  -10.4749
            10  O5x O    19.3974  -13.6022
            11  O5x O    21.0721   -8.9976
            12  C1b C    22.9634  -13.2810
            13  C3b C    24.1788  -12.5746
            14  O7a O    17.4948  -11.1685
            15  C7a C    16.2866  -10.4690
            16  C3a C    25.3870  -11.8680
            17  O7a O    16.2866   -9.0700
            18  C2b C    12.4711  -10.4761
            19  C2c C    11.2629  -11.1756
            20  C1a C    10.0505  -10.4776
            21  C1a C    11.2646  -12.5746
            22  C1a C    13.6794  -13.5849
            23  C1a C    15.0784  -13.5849
BOND        24
            1     6  12 1
            2     8   4 1
            3    12  13 1
            4     4   5 1
            5     1   3 1
            6     9  14 1
            7     3   2 1
            8    14  15 1
            9    15   1 1
            10   13  16 3
            11    1   2 1
            12   15  17 2
            13    9   4 1
            14    2  18 1
            15    5   6 1
            16   18  19 2
            17    5  10 2
            18   19  20 1
            19    6   7 1
            20   19  21 1
            21    8  11 2
            22    3  22 1
            23    7   8 1
            24    3  23 1


entry: D01890
name: --- - Repirinast (JAN/USAN) - Romet (TN)
formula: C20H21NO5
activity: Anti-allergic; Anti-asthmatic
remark: Therapeutic category: 4490
kcf:
ATOM        26
            1   C8y C    18.1210  -22.4562
            2   C8x C    19.3316  -21.7548
            3   C8y C    19.3316  -20.3520
            4   O2x O    18.1210  -19.6506
            5   C8y C    16.9032  -21.7548
            6   C8y C    16.9032  -20.3520
            7   N4x N    14.4735  -21.7548
            8   C8y C    15.6885  -22.4562
            9   C8y C    14.4735  -20.3520
            10  C8y C    15.6905  -19.6542
            11  C8x C    15.6478  -18.2514
            12  C8x C    14.4817  -17.5465
            13  C8y C    13.2649  -18.2443
            14  C8y C    13.2607  -19.6471
            15  O5x O    15.6885  -23.8591
            16  O5x O    18.1228  -23.8591
            17  C1a C    12.0439  -20.3449
            18  C1a C    12.0521  -17.5393
            19  C7a C    20.5376  -19.6578
            20  O7a O    21.7491  -20.3592
            21  C1b C    22.9607  -19.6647
            22  C1b C    24.1722  -20.3661
            23  C1c C    25.3837  -19.6719
            24  C1a C    26.5951  -20.3733
            25  O7a O    20.5393  -18.2550
            26  C1a C    25.3867  -18.2691
BOND        28
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   6 2
            7     8  15 2
            8     6  10 1
            9     1  16 2
            10    9   7 1
            11   14  17 1
            12    7   8 1
            13   13  18 1
            14    8   5 1
            15    3  19 1
            16    3   4 1
            17   19  20 1
            18    4   6 1
            19   20  21 1
            20   21  22 1
            21    5   1 1
            22   22  23 1
            23    1   2 1
            24   23  24 1
            25    2   3 2
            26   19  25 2
            27    9  10 2
            28   23  26 1


entry: D01891
name: --- - Enprostil (JAN/USAN) - Camleed (TN)
formula: C23H28O6
activity: Antisecretory; Anti-ulcerative
remark: Therapeutic category: 2329
kcf:
ATOM        29
            1   C1y C    24.2658  -14.2131
            2   C1y C    24.2599  -15.6263
            3   C5x C    22.9226  -13.7809
            4   C1b C    25.4805  -13.5063
            5   C1y C    22.9400  -16.0585
            6   C2b C    25.4805  -16.3214
            7   C1x C    22.0991  -14.9255
            8   O5x O    22.4846  -12.4493
            9   C2b C    26.6953  -14.2131
            10  O1a O    22.5195  -17.3960
            11  C2b C    26.6953  -15.6263
            12  C1c C    27.9159  -16.3214
            13  C1b C    29.1306  -15.6263
            14  O1a O    27.9159  -17.7288
            15  O2a O    30.3453  -16.3214
            16  C8y C    30.3507  -17.7186
            17  C8x C    31.5617  -18.4098
            18  C8x C    31.5671  -19.8071
            19  C8x C    30.3597  -20.5103
            20  C8x C    29.1469  -19.8164
            21  C8x C    29.1416  -18.4191
            22  C0  C    28.0911  -14.2141
            23  C2b C    29.4883  -14.2141
            24  C1b C    30.6950  -13.5224
            25  C1b C    31.9018  -14.2211
            26  C7a C    33.1084  -13.5296
            27  O7a O    34.3151  -14.2282
            28  O7a O    33.1114  -12.1324
            29  C1a C    35.5261  -13.5311
BOND        30
            1    13  15 1
            2     5   7 1
            3    15  16 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1 #Up
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    3   7 1
            16    9  22 2
            17    3   8 2
            18   22  23 2
            19    4   9 1
            20   23  24 1
            21    5  10 1 #Down
            22   24  25 1
            23    6  11 2
            24   25  26 1
            25   11  12 1
            26   26  27 1
            27   12  13 1
            28   26  28 2
            29   12  14 1 #Down
            30   27  29 1


entry: D01892
name: --- - Ethyl icosapentate (JP15) - Epadel S (TN)
formula: C22H34O2
remark: Therapeutic category: 2189 3399
kcf:
ATOM        24
            1   C1a C    17.9657  -16.6395
            2   C1b C    19.1787  -15.9373
            3   O7a O    20.3916  -16.6324
            4   C7a C    21.6046  -15.9301
            5   C1b C    22.8175  -16.6252
            6   C1b C    24.0305  -15.9230
            7   C1b C    25.2434  -16.6183
            8   C2b C    26.4564  -15.9160
            9   C2b C    27.6693  -16.6111
            10  C1b C    28.8823  -15.9089
            11  O7a O    21.6015  -14.5257
            12  C1a C    30.1077  -16.6149
            13  C1b C    25.2434  -16.6183
            14  C2b C    26.4564  -15.9160
            15  C2b C    27.6693  -16.6111
            16  C1b C    25.2434  -16.6183
            17  C2b C    26.4564  -15.9160
            18  C2b C    27.6693  -16.6111
            19  C1b C    25.2434  -16.6183
            20  C2b C    26.4564  -15.9160
            21  C2b C    27.6693  -16.6111
            22  C1b C    25.2434  -16.6183
            23  C2b C    26.4564  -15.9160
            24  C2b C    27.6693  -16.6111
BOND        23
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     5   6 1
            6     4  11 2
            7    10  12 1
            8     6   7 1
            9     7   8 1
            10    8   9 2
            11    9  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 1
            22   23  24 2
            23   24  10 1


entry: D01893
name: --- - Iopromide (JAN/USP) - Proscope (TN)
formula: C18H24I3N3O8
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7219
kcf:
ATOM        32
            1   C8y C    19.5168  -17.0259
            2   C8y C    19.5168  -18.4282
            3   C8y C    20.7341  -19.1293
            4   C8y C    21.9444  -18.4282
            5   C8y C    21.9444  -17.0259
            6   C8y C    20.7341  -16.3248
            7   C5a C    20.7358  -14.9226
            8   X   I    20.7358  -20.5316
            9   X   I    18.3027  -16.3243
            10  N1b N    23.1500  -19.1223
            11  C5a C    24.3609  -18.4212
            12  C1b C    25.5720  -19.1152
            13  O2a O    26.7830  -18.4141
            14  C1a C    27.9940  -19.1081
            15  O5a O    24.3345  -17.0189
            16  C5a C    18.3057  -19.1293
            17  N1c N    17.0947  -18.4353
            18  C1b C    15.8837  -19.1365
            19  C1c C    14.6727  -18.4425
            20  C1b C    13.4616  -19.1436
            21  O1a O    12.2506  -18.4494
            22  C1a C    17.0916  -17.0330
            23  O1a O    14.6696  -17.0402
            24  O5a O    18.3088  -20.5316
            25  N1b N    21.9461  -14.2286
            26  O5a O    19.5229  -14.2191
            27  C1b C    23.1593  -14.9314
            28  X   I    23.1575  -16.3336
            29  C1c C    24.3747  -14.2320
            30  C1b C    25.5881  -14.9350
            31  O1a O    26.8034  -14.2356
            32  O1a O    24.3767  -12.8297
BOND        32
            1     1   2 2
            2     2  16 1
            3     3   8 1
            4    16  17 1
            5     5  28 1
            6    17  18 1
            7     2   3 1
            8    18  19 1
            9     1   9 1
            10   19  20 1
            11    3   4 2
            12   20  21 1
            13    4  10 1
            14   17  22 1
            15    4   5 1
            16   19  23 1
            17   10  11 1
            18   16  24 2
            19    5   6 2
            20    7  25 1
            21   11  12 1
            22    7  26 2
            23    6   1 1
            24   25  27 1
            25   12  13 1
            26   27  29 1
            27   13  14 1
            28   29  30 1
            29    6   7 1
            30   30  31 1
            31   11  15 2
            32   29  32 1


entry: D01894
name: --- - Rescimetol (JAN)
formula: C33H38N2O8
kcf:
ATOM        43
            1   C8y C    19.2572  -18.1706
            2   C8y C    17.9097  -18.5892
            3   C8y C    20.0768  -19.3148
            4   C1x C    19.8232  -16.8898
            5   C8y C    17.9128  -19.9994
            6   C8x C    16.6919  -17.8911
            7   N4x N    19.2377  -20.4472
            8   C1x C    21.2265  -16.8877
            9   C8x C    16.6991  -20.7033
            10  C8x C    15.4820  -18.5996
            11  C8y C    15.4860  -20.0016
            12  N1y N    22.0509  -17.9586
            13  C1y C    21.4624  -19.3037
            14  C1x C    22.2726  -20.3811
            15  C1x C    23.4494  -17.9705
            16  C1y C    24.2596  -18.9078
            17  C1y C    23.6714  -20.3886
            18  C1y C    24.4780  -21.3233
            19  C1y C    25.8725  -21.3373
            20  C1y C    26.4606  -19.9264
            21  C1x C    25.6542  -18.9216
            22  O2a O    14.2767  -20.7016
            23  C7a C    23.8911  -22.5914
            24  O7a O    27.8523  -19.9406
            25  O7a O    22.4996  -22.5772
            26  O7a O    24.6959  -23.7338
            27  C7a C    28.4148  -18.5279
            28  C2b C    29.7978  -18.5218
            29  O7a O    27.5915  -17.3987
            30  O2a O    26.6772  -22.3395
            31  C1a C    28.0689  -22.2137
            32  C1a C    24.1091  -25.0018
            33  C2b C    30.6186  -19.5126
            34  C8y C    32.0085  -19.5072
            35  C8x C    32.8257  -20.6336
            36  C8y C    34.2153  -20.6283
            37  C8y C    34.7842  -19.2121
            38  C8x C    33.9635  -18.2212
            39  C8x C    32.5738  -18.2266
            40  O1a O    36.1741  -19.2066
            41  O2a O    35.0361  -21.6891
            42  C1a C    36.5658  -21.5438
            43  C1a C    13.0659  -20.0042
BOND        48
            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   27  28 1
            15    1   3 2
            16   27  29 2
            17    1   4 1
            18   19  30 1 #Down
            19   12  13 1
            20   30  31 1
            21   13  14 1
            22   14  17 1
            23   16  15 1
            24   15  12 1
            25   26  32 1
            26    2   5 1
            27   28  33 2
            28    2   6 2
            29   33  34 1
            30    3   7 1
            31    3  13 1
            32    4   8 1
            33    5   9 2
            34   16  17 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  34 1
            41   17  18 1
            42   37  40 1
            43   18  19 1
            44   36  41 1
            45   19  20 1
            46   41  42 1
            47   20  21 1
            48   22  43 1


entry: D01895
name: --- - Tripamide (JAN/USAN) - Normonal (TN)
formula: C16H20ClN3O3S
activity: Antihypertensive; Diuretic
remark: Therapeutic category: 2149
kcf:
ATOM        24
            1   C1x C    21.5425  -13.5829
            2   N1y N    20.5383  -12.6368
            3   C1x C    21.1246  -11.3715
            4   N1b N    19.2906  -13.3333
            5   C5a C    18.1065  -12.6309
            6   C8y C    16.8993  -13.3041
            7   O5a O    18.1181  -11.2494
            8   C8x C    15.6979  -12.6309
            9   C8x C    16.8642  -14.6798
            10  C8y C    14.5137  -13.3333
            11  C8x C    15.7268  -15.3936
            12  C8y C    14.5196  -14.7146
            13  S4a S    13.3008  -12.6600
            14  X   Cl   13.3356  -15.4285
            15  N1a N    14.1307  -11.5282
            16  O3c O    12.3780  -13.9542
            17  O3c O    12.0471  -11.9750
            18  C1y C    22.5003  -11.5514
            19  C1y C    22.7504  -12.9134
            20  C1y C    24.0552  -13.3780
            21  C1x C    25.1097  -12.4802
            22  C1x C    24.8596  -11.1182
            23  C1y C    23.5547  -10.6536
            24  C1x C    24.3292  -11.9170
BOND        27
            1     6   9 2
            2     8  10 2
            3     9  11 1
            4    10  12 1
            5    10  13 1
            6    12  14 1
            7    13  15 1
            8    13  16 2
            9    13  17 2
            10    3  18 1
            11   11  12 2
            12    1   2 1
            13    1  19 1
            14    2   3 1
            15    2   4 1
            16    4   5 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  18 1
            23    5   6 1
            24   23  24 1 #Up
            25   20  24 1 #Up
            26    5   7 2
            27    6   8 1


entry: D01896
name: --- - Cilostazol (JP15/USAN) - Pletal (TN)
formula: C20H27N5O2
activity: Vasodilator; Inhibitor [platelet]; Antithrombotic
remark: Therapeutic category: 3399
kcf:
ATOM        27
            1   C1y C    21.6291  -13.6161
            2   C1x C    21.6291  -15.0158
            3   C1x C    20.4140  -15.7157
            4   C1x C    19.2060  -15.0158
            5   C1x C    19.2060  -13.6161
            6   C1x C    20.4140  -12.9162
            7   N4y N    22.8410  -12.9155
            8   C8y C    22.8310  -11.5237
            9   N5x N    24.1537  -11.0795
            10  N5x N    24.9846  -12.2002
            11  N5x N    24.1756  -13.3370
            12  C8y C    13.1531  -11.4954
            13  C8y C    13.1600  -12.9021
            14  N1x N    11.9445  -13.6081
            15  C5x C    10.7217  -12.9144
            16  C1x C    10.7146  -11.5078
            17  C1x C    11.9303  -10.7947
            18  C8y C    15.5755  -11.5086
            19  C8x C    15.5771  -12.9086
            20  C8x C    14.3572  -13.6076
            21  C8x C    14.3592  -10.7940
            22  O5x O     9.5059  -13.6203
            23  O2a O    16.7868  -10.8096
            24  C1b C    17.9956  -11.5095
            25  C1b C    19.2045  -10.8167
            26  C1b C    20.4133  -11.5166
            27  C1b C    21.6222  -10.8239
BOND        30
            1     1   7 1
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    13  14 1
            10   18  19 1
            11   19  20 2
            12   20  13 1
            13   12  21 1
            14   21  18 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  12 1
            19   12  13 2
            20   15  22 2
            21   10  11 2
            22   18  23 1
            23   11   7 1
            24   23  24 1
            25    5   6 1
            26   24  25 1
            27    6   1 1
            28   25  26 1
            29   26  27 1
            30   27   8 1


entry: D01897
name: --- - Rokitamycin (JP15) - Ricamycin (TN) - RKM
formula: C42H69NO15
remark: Therapeutic category: 6149
kcf:
ATOM        58
            1   O7a O    25.9369  -25.6342
            2   C7a C    27.2859  -25.6342
            3   C1y C    28.5011  -20.9120
            4   C1y C    29.6079  -21.5593
            5   O2a O    27.3989  -21.5593
            6   C1y C    28.5011  -19.6406
            7   C1y C    30.7267  -20.9120
            8   N1c N    29.6079  -22.8376
            9   C1y C    26.1580  -22.1956
            10  O2x O    29.6079  -19.0042
            11  C1a C    27.4046  -19.0042
            12  C1y C    30.7267  -19.6406
            13  O1a O    31.8346  -21.5593
            14  C1a C    30.7154  -23.4727
            15  C1a C    28.5068  -23.4727
            16  C1x C    26.1580  -23.4670
            17  O2x O    25.0389  -21.5593
            18  O2a O    32.3987  -17.4593
            19  C1z C    25.0389  -24.1144
            20  C1y C    23.9322  -22.1956
            21  C1y C    29.5461  -14.9226
            22  C1y C    23.9322  -23.4670
            23  C1a C    24.1760  -25.4751
            24  C1a C    22.8358  -21.3493
            25  C1y C    29.5405  -13.6106
            26  C1y C    28.4159  -15.5872
            27  O7a O    22.6958  -24.3944
            28  C1x C    28.3989  -12.9688
            29  C1b C    30.6357  -12.9631
            30  C1y C    28.4215  -16.9671
            31  O2a O    27.4424  -15.0264
            32  C1y C    28.3989  -11.6806
            33  C4a C    31.7492  -13.5938
            34  C1x C    27.2799  -17.5578
            35  C1y C    27.2742  -11.0443
            36  C1a C    29.5000  -11.0388
            37  O4a O    32.8503  -12.9463
            38  C7x C    26.1212  -16.9159
            39  C2x C    26.1732  -11.6806
            40  O1a O    27.2742   -9.7737
            41  O7x O    24.9639  -17.5523
            42  O7x O    26.1212  -15.6379
            43  C2x C    26.1732  -12.9688
            44  C1y C    23.8223  -16.8584
            45  C2x C    24.9962  -13.6106
            46  C1x C    23.8055  -15.5068
            47  C1a C    22.6977  -17.4720
            48  C2x C    24.9559  -14.9056
            49  C1a C    27.4321  -13.8242
            50  C7a C    21.5933  -23.7689
            51  C1b C    20.4967  -24.4163
            52  O7a O    21.5572  -22.5494
            53  O1a O    29.5835  -17.6368
            54  C1b C    19.3877  -23.7903
            55  O7a O    27.9605  -26.8026
            56  C1b C    27.9605  -24.4659
            57  C1a C    29.3096  -24.4659
            58  C1a C    18.2911  -24.4380
BOND        60
            1    19   1 1 #Up
            2    20  24 1 #Down
            3    21  25 1
            4    21  26 1
            5    22  27 1 #Up
            6    25  28 1
            7    25  29 1 #Down
            8    26  30 1
            9    26  31 1 #Down
            10   28  32 1
            11   29  33 1
            12   30  34 1
            13   32  35 1
            14   32  36 1 #Down
            15   33  37 2
            16   34  38 1
            17   35  39 1
            18   35  40 1 #Down
            19   38  41 1
            20   38  42 2
            21   39  43 2
            22   41  44 1
            23   43  45 1
            24   44  46 1
            25   44  47 1 #Down
            26   45  48 2
            27   10  12 1
            28   20  22 1
            29   46  48 1
            30   31  49 1
            31    3   4 1
            32   27  50 1
            33    3   5 1 #Down
            34   50  51 1
            35    3   6 1
            36   50  52 2
            37    4   7 1
            38    4   8 1 #Up
            39    9   5 1 #Up
            40    6  10 1
            41    6  11 1 #Up
            42    7  12 1
            43    7  13 1 #Down
            44    8  14 1
            45   30  53 1 #Down
            46    8  15 1
            47    9  16 1
            48    9  17 1
            49    1   2 1
            50   12  18 1 #Up
            51   16  19 1
            52   17  20 1
            53   51  54 1
            54   21  18 1 #Down
            55    2  55 2
            56   19  22 1
            57    2  56 1
            58   56  57 1
            59   19  23 1 #Down
            60   54  58 1


entry: D01898
name: --- - Haloperidol decanoate (JAN/USAN) - Halomonth (TN)
formula: C31H41ClFNO3
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        37
            1   C1b C    25.3591  -16.9660
            2   C1b C    26.5556  -16.2622
            3   C1b C    27.7521  -16.9660
            4   N1y N    29.0190  -16.2622
            5   C1x C    29.0190  -14.8546
            6   C1x C    30.2155  -16.9660
            7   C1x C    30.2155  -14.1507
            8   C1x C    31.4120  -16.2622
            9   C1z C    31.4120  -14.8546
            10  C8y C    32.6789  -14.1507
            11  C8x C    32.6789  -12.8135
            12  C8x C    33.8754  -14.8546
            13  C8x C    33.8754  -12.1096
            14  C8x C    35.0719  -14.2211
            15  C8y C    35.0719  -12.8135
            16  X   Cl   36.2684  -12.1096
            17  C5a C    24.0923  -16.2622
            18  C8y C    22.8254  -16.9660
            19  O5a O    24.0923  -14.7842
            20  C8x C    22.8254  -18.3737
            21  C8x C    21.6289  -19.0775
            22  C8y C    20.3620  -18.3737
            23  C8x C    20.3620  -16.9660
            24  C8x C    21.6289  -16.2622
            25  X   F    19.0951  -19.0775
            26  O7a O    32.6085  -15.5584
            27  C7a C    32.6085  -16.9660
            28  C1b C    33.8051  -17.6699
            29  O7a O    31.3417  -17.6699
            30  C1b C    35.2116  -17.0364
            31  C1a C    37.1781  -17.6699
            32  C1b C    33.8051  -17.6699
            33  C1b C    35.2116  -17.0364
            34  C1b C    33.8051  -17.6699
            35  C1b C    35.2116  -17.0364
            36  C1b C    33.8051  -17.6699
            37  C1b C    35.2116  -17.0364
BOND        39
            1     1  17 1
            2     1   2 1
            3    17  18 1
            4     2   3 1
            5    17  19 2
            6     3   4 1
            7     4   5 1
            8     4   6 1
            9     5   7 1
            10    6   8 1
            11   18  20 1
            12   20  21 2
            13   21  22 1
            14   22  23 2
            15   23  24 1
            16   24  18 2
            17    7   9 1
            18   22  25 1
            19    9  10 1
            20   10  11 1
            21   10  12 2
            22   11  13 2
            23   12  14 1
            24   13  15 1
            25   15  16 1
            26    8   9 1
            27   14  15 2
            28    9  26 1
            29   26  27 1
            30   27  29 2
            31   27  28 1
            32   28  30 1
            33   30  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  31 1


entry: D01899
name: --- - Carbenoxolone sodium (JAN/USAN)
formula: C34H48O7. 2Na
activity: Glucocorticoid
remark: Therapeutic category: 2649
kcf:
ATOM        43
            1   C1x C    21.7541  -14.0704
            2   C1y C    21.7541  -15.4759
            3   C1z C    22.9742  -16.1786
            4   C1x C    22.9742  -13.3677
            5   C1z C    24.1871  -14.0704
            6   C1y C    24.1809  -15.4759
            7   C1x C    25.3950  -16.1837
            8   C1x C    26.6153  -15.4863
            9   C1y C    25.4072  -13.3728
            10  C1z C    26.6153  -14.0838
            11  C2x C    26.6383  -11.2802
            12  C5x C    25.4186  -11.9712
            13  C2y C    27.8464  -11.9912
            14  C1z C    27.8296  -13.3886
            15  C1x C    29.0312  -14.1020
            16  C1x C    30.2500  -13.4178
            17  C1y C    29.0652  -11.3070
            18  C1z C    30.2644  -12.0218
            19  C1x C    31.4830  -11.3407
            20  C1x C    31.5026   -9.9448
            21  C1z C    30.3033   -9.2300
            22  C1x C    29.0381   -9.9111
            23  C6a C    30.2931   -7.8241
            24  O0  O    29.0708   -7.1304 #-
            25  O6a O    31.5050   -7.1124
            26  C1a C    31.5138   -8.5197
            27  O5x O    24.2073  -11.2586
            28  O7a O    20.5403  -16.1786
            29  C7a C    19.3265  -15.4759
            30  C1b C    18.1127  -16.1786
            31  C1b C    16.8990  -15.4759
            32  C6a C    15.6852  -16.1786
            33  O0  O    14.4672  -15.4773 #-
            34  O7a O    19.3265  -14.0704
            35  O6a O    15.6869  -17.5841
            36  C1a C    29.9005  -10.6136
            37  C1a C    26.2287  -12.6720
            38  C1a C    24.2445  -12.6650
            39  C1a C    27.8858  -14.7874
            40  C1a C    22.2579  -17.7424
            41  C1a C    23.6634  -17.7424
            42  Z   Na   12.2355  -15.4901 #+
            43  Z   Na   26.6587   -7.1142 #+
BOND        45
            1    18  19 1
            2    19  20 1
            3    20  21 1
            4    21  22 1
            5    22  17 1
            6     3   6 1
            7    21  23 1 #Up
            8     5   4 1
            9    23  24 1
            10    4   1 1
            11   23  25 2
            12    9  10 1
            13   21  26 1 #Down
            14   10  14 1
            15   12  27 2
            16   13  11 2
            17    2  28 1 #Up
            18   11  12 1
            19   28  29 1
            20   12   9 1
            21   29  30 1
            22   30  31 1
            23   31  32 1
            24   32  33 1
            25    1   2 1
            26   29  34 2
            27   13  14 1
            28   32  35 2
            29   14  15 1
            30   18  36 1 #Up
            31   15  16 1
            32   16  18 1
            33   10  37 1 #Up
            34   17  13 1
            35    5  38 1 #Up
            36    5   6 1
            37    6   7 1
            38    7   8 1
            39   14  39 1 #Down
            40    8  10 1
            41    3  40 1
            42    9   5 1
            43    3  41 1
            44    2   3 1
            45   17  18 1


entry: D01900
name: --- - Alacepril (JP15) - Cetapril (TN)
formula: C20H26N2O5S
remark: Therapeutic category: 2144
kcf:
ATOM        28
            1   C1x C    20.1587  -20.1899
            2   C1y C    20.5950  -18.8575
            3   N1y N    19.4579  -18.0306
            4   C1x C    18.3208  -18.8575
            5   C1x C    18.7570  -20.1899
            6   C5a C    19.4577  -16.6288
            7   O5a O    20.6717  -15.9279
            8   C1c C    18.2401  -15.9351
            9   C1b C    17.0295  -16.6359
            10  S2a S    15.8189  -15.9420
            11  C5a C    14.6084  -16.6429
            12  C1a C    13.3978  -15.9492
            13  C5a C    21.8012  -18.1509
            14  N1b N    23.0118  -18.8448
            15  C1c C    24.2223  -18.1439
            16  C1b C    25.4329  -18.8376
            17  C8y C    26.6435  -18.1368
            18  O5a O    21.7944  -16.7491
            19  C6a C    24.2193  -16.7421
            20  O6a O    25.4315  -16.0385
            21  O6a O    23.0038  -16.0438
            22  C8x C    27.8557  -18.8347
            23  C8x C    29.0663  -18.1339
            24  C8x C    29.0646  -16.7350
            25  C8x C    27.8523  -16.0370
            26  C8x C    26.6418  -16.7379
            27  C1a C    18.2353  -14.5333
            28  O5a O    14.6114  -18.0447
BOND        29
            1    13  14 1
            2     6   7 2
            3    14  15 1
            4     2   3 1
            5    15  16 1
            6     6   8 1
            7    16  17 1
            8     3   4 1
            9    13  18 2
            10    8   9 1
            11   15  19 1 #Down
            12    4   5 1
            13   19  20 1
            14    9  10 1
            15   19  21 2
            16    5   1 1
            17   10  11 1
            18   11  12 1
            19    3   6 1
            20   17  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  17 1
            26    2  13 1 #Down
            27    8  27 1 #Up
            28    1   2 1
            29   11  28 2


entry: D01902
name: --- - Dimetotiazine mesilate (JAN) - Fonazine mesylate (USAN) - Banistyl(TN)
formula: C19H25N3O2S2. CH4SO3
activity: Serotonin inhibitor
remark: Therapeutic category: 1149
kcf:
ATOM        31
            1   S2x S    20.7043  -19.6995
            2   N1y N    20.7043  -16.8964
            3   C8y C    21.9139  -17.5972
            4   C8y C    21.9080  -18.9987
            5   C8x C    23.1187  -19.7046
            6   C8x C    24.3354  -19.0091
            7   C8y C    24.3415  -17.6076
            8   C8x C    23.1307  -16.9017
            9   C8y C    19.4876  -18.9987
            10  C8y C    19.4876  -17.5972
            11  C8x C    18.2739  -16.8964
            12  C8x C    17.0601  -17.5972
            13  C8x C    17.0601  -18.9987
            14  C8x C    18.2739  -19.6995
            15  C1b C    20.7062  -15.4949
            16  C1c C    21.9209  -14.7957
            17  C1a C    23.1338  -15.4979
            18  N1c N    21.9226  -13.3941
            19  C1a C    23.1372  -12.6948
            20  C1a C    20.7097  -12.6918
            21  S4a S    25.5565  -16.9131
            22  N1c N    26.7726  -17.6220
            23  O3c O    26.5300  -15.9600
            24  O3c O    24.5700  -15.9600
            25  C1a C    27.9556  -16.9455
            26  C1a C    26.7671  -19.0397
            27  S4a S    33.5466  -16.9222
            28  O3c O    33.5302  -15.5676
            29  O3c O    33.5068  -18.3236
            30  C1a C    32.1452  -16.9222
            31  O1d O    34.9479  -16.9222
BOND        32
            1     1   4 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     3   2 1
            9     2  15 1
            10    3   4 2
            11   15  16 1
            12    4   5 1
            13    5   6 2
            14   16  17 1
            15   16  18 1
            16    6   7 1
            17   18  19 1
            18    7   8 2
            19   18  20 1
            20    8   3 1
            21    2  10 1
            22    9   1 1
            23    7  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
            27   22  25 1
            28   22  26 1
            29   27  28 2
            30   27  29 2
            31   27  30 1
            32   27  31 1


entry: D01903
name: --- - Docarpamine (JAN) - Tanadopa (TN)
formula: C21H30N2O8S
remark: Therapeutic category: 2119
kcf:
ATOM        32
            1   C8y C    26.4918  -15.0407
            2   C8y C    26.4918  -16.4439
            3   C8x C    27.7099  -17.1455
            4   C8y C    28.9210  -16.4439
            5   C8x C    28.9210  -15.0407
            6   C8x C    27.7099  -14.3390
            7   C1b C    30.1275  -17.1384
            8   C1b C    31.3395  -16.4367
            9   N1b N    32.5514  -17.1312
            10  C5a C    33.7634  -16.4296
            11  C1c C    34.9752  -17.1243
            12  C1b C    36.1872  -16.4226
            13  C1b C    37.3991  -17.1171
            14  S2a S    38.6111  -16.4155
            15  C1a C    39.8230  -17.1100
            16  O7a O    25.2798  -17.1455
            17  C7a C    24.0679  -16.4508
            18  O7a O    22.8559  -17.1525
            19  C1b C    21.6440  -16.4580
            20  C1a C    20.4320  -17.1596
            21  O7a O    25.2798  -14.3460
            22  C7a C    25.2798  -12.9498
            23  O7a O    24.0679  -12.2553
            24  C1b C    24.0679  -10.8590
            25  C1a C    22.8559  -10.1645
            26  O7a O    24.0648  -15.0476
            27  O7a O    26.4940  -12.2463
            28  O5a O    33.7370  -15.0264
            29  N1b N    34.9783  -18.5276
            30  C5a C    36.1952  -19.2265
            31  O5a O    36.1982  -20.6298
            32  C1a C    37.4088  -18.5221
BOND        32
            1     2  16 1
            2     7   8 1
            3    16  17 1
            4     2   3 1
            5    17  18 1
            6     8   9 1
            7    18  19 1
            8     3   4 2
            9    19  20 1
            10    9  10 1
            11    1  21 1
            12    4   5 1
            13   21  22 1
            14   10  11 1
            15   22  23 1
            16    5   6 2
            17   23  24 1
            18   11  12 1
            19   24  25 1
            20    6   1 1
            21   17  26 2
            22   12  13 1
            23   22  27 2
            24   10  28 2
            25   13  14 1
            26   11  29 1 #Down
            27    4   7 1
            28   29  30 1
            29   14  15 1
            30   30  31 2
            31    1   2 2
            32   30  32 1


entry: D01905
name: --- - Mercuric chloride (JAN)
formula: HgCl2
remark: Same as: C13377 Therapeutic category: 2619
kcf:
ATOM        3
            1   Z   Hg   25.6815  -19.0570
            2   X   Cl   27.5715  -19.0570
            3   X   Cl   24.2815  -19.0570
BOND        2
            1     1   2 1
            2     1   3 1


entry: D01906
name: --- - Dilevalol hydrochloride (JAN/USAN)
formula: C19H24N2O3. HCl
activity: Antihypertensive; Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2149
kcf:
ATOM        25
            1   C8y C    24.6477  -15.7565
            2   C8y C    24.6477  -17.1576
            3   C8x C    25.8611  -17.8581
            4   C8x C    27.0745  -17.1576
            5   C8y C    27.0745  -15.7565
            6   C8x C    25.8611  -15.0559
            7   C1c C    28.3130  -15.0559
            8   C1b C    29.5265  -15.7565
            9   N1b N    30.7398  -15.0559
            10  C1c C    31.9532  -15.7565
            11  C1b C    33.1667  -15.0559
            12  C1b C    34.3800  -15.7565
            13  C8y C    35.5934  -15.0559
            14  C5a C    23.4343  -15.0559
            15  N1a N    22.2379  -15.7469
            16  O5a O    23.4342  -13.6550
            17  O1a O    23.4343  -17.8581
            18  O1a O    28.3192  -13.6551
            19  C1a C    31.9532  -17.1575
            20  C8x C    36.7939  -15.7492
            21  C8x C    38.0074  -15.0487
            22  C8x C    38.0075  -13.6476
            23  C8x C    36.8070  -12.9543
            24  C8x C    35.5935  -13.6548
            25  X   Cl   35.9967  -17.1576
BOND        25
            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     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1 #Up
            19   10  19 1 #Up
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1


entry: D01907
name: --- - Fludarabine phosphate (JAN/USP) - Fludara (TN)
formula: C10H13FN5O7P
activity: Antineoplastic
remark: Therapeutic category: 4229
kcf:
ATOM        24
            1   C1y C    11.4800  -11.6200
            2   C1y C    12.8800  -11.6200
            3   C1y C    13.3126  -10.2885
            4   O2x O    12.1800   -9.4656
            5   C1y C    11.0474  -10.2885
            6   O1a O    10.7800  -12.8324
            7   O1a O    13.5800  -12.8324
            8   N5x N    15.7375  -11.6885
            9   C8y C    15.7375  -10.2885
            10  N4y N    14.5251   -9.5885
            11  C1b C     9.8349   -9.5885
            12  O2b O     8.6225  -10.2885
            13  C8y C    16.9499  -12.3885
            14  N5x N    18.1624  -11.6885
            15  C8y C    18.1624  -10.2885
            16  C8y C    16.9499   -9.5885
            17  N5x N    16.6589   -8.2191
            18  C8x C    15.2665   -8.0727
            19  N1a N    19.3497   -9.6027
            20  X   F    16.9499  -13.7900
            21  P1b P     7.2225  -10.2885
            22  O1c O     5.8225  -10.2885
            23  O3b O     7.2225   -8.8901
            24  O1c O     7.2225  -11.6899
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     8   9 1
            9     9  10 1
            10    3  10 1 #Up
            11    5  11 1 #Up
            12   11  12 1
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    9  16 2
            18   16  17 1
            19   17  18 2
            20   18  10 1
            21   15  19 1
            22   13  20 1
            23   12  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 1


entry: D01908
name: --- - Nilvadipine (JP15/USAN) - Nivadil (TN)
formula: C19H19N3O6
activity: Antagonist [calcium channnel]
remark: Therapeutic category: 2149
kcf:
ATOM        28
            1   C1y C    25.7019  -15.9679
            2   C2y C    26.8926  -15.2676
            3   C2y C    24.4413  -15.2676
            4   C8y C    25.7019  -17.3687
            5   C2y C    26.8926  -13.8668
            6   C7a C    28.0832  -15.9679
            7   C2y C    24.4413  -13.8668
            8   C7a C    23.2507  -15.9679
            9   C8x C    26.8926  -18.0690
            10  C8x C    24.5113  -18.0690
            11  N1x N    25.7019  -13.1665
            12  C3b C    28.0832  -13.1665
            13  O7a O    29.3439  -15.2676
            14  O7a O    28.0832  -17.3687
            15  C1a C    23.2507  -13.1665
            16  O7a O    22.0600  -15.2676
            17  O7a O    23.2507  -17.3687
            18  C8y C    26.8926  -19.4698
            19  C8x C    24.5113  -19.4698
            20  C1a C    30.5345  -15.9679
            21  C1c C    20.7994  -15.9679
            22  C8x C    25.7019  -20.1701
            23  N2b N    28.1532  -20.1701 #+
            24  O3a O    29.6239  -19.2598
            25  O0  O    28.1532  -21.5709 #-
            26  C1a C    20.7994  -17.3687
            27  C1a C    19.6087  -15.2676
            28  N3a N    29.3439  -12.4661
BOND        29
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     4  10 2
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    6  14 2
            12    7  15 1
            13    8  16 1
            14    8  17 2
            15    9  18 2
            16   10  19 1
            17   13  20 1
            18   16  21 1
            19   18  22 1
            20   18  23 1
            21   23  24 2
            22   23  25 1
            23    7  11 1
            24   19  22 2
            25   21  26 1
            26    1   2 1
            27   21  27 1
            28    1   3 1
            29   12  28 3


entry: D01909
name: --- - Cefminox sodium (JP15) - Meicelin (TN) - CMNX
formula: C16H20N7O7S3. Na
remark: Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        34
            1   C1y C    32.9420  -15.3573
            2   N1y N    32.9420  -16.7262
            3   C2y C    34.1275  -17.4104
            4   C2y C    35.3130  -16.7262
            5   C1x C    35.3130  -15.3573
            6   S2x S    34.1275  -14.6729
            7   C1z C    31.5731  -15.3573
            8   C5x C    31.5731  -16.7262
            9   N1b N    30.3878  -14.6729
            10  C5a C    29.2023  -15.3573
            11  O5a O    29.2023  -16.7262
            12  O5x O    30.3878  -17.4104
            13  C1b C    28.0169  -14.6729
            14  C1b C    36.5165  -17.4214
            15  C6a C    34.1275  -18.7791
            16  O6a O    32.9255  -19.4732
            17  O0  O    35.2963  -19.4540 #-
            18  S2a S    26.8123  -15.3688
            19  C1b C    25.6283  -14.6851
            20  S2a S    37.7067  -16.7344
            21  C8y C    38.8919  -17.4189
            22  N5x N    39.3568  -18.7752
            23  N5x N    40.7259  -18.7334
            24  N5x N    41.1096  -17.3487
            25  N4y N    39.9775  -16.5777
            26  O2a O    31.5731  -13.1667
            27  C1a C    32.7560  -12.4837
            28  C1a C    39.9775  -15.1837
            29  C1c C    24.4108  -15.3878
            30  C6a C    23.2182  -14.6990
            31  N1a N    24.4104  -16.7999
            32  O6a O    22.0217  -15.3897
            33  O6a O    23.2183  -13.3002
            34  Z   Na   36.8439  -19.4319 #+
BOND        35
            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   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   30  33 2


entry: D01910
name: --- - Iodoform (JP15/USP) - Iodoform (TN)
formula: CHI3
remark: Therapeutic category: 2612 2730 2790
comment: Component of Calvital powder (TN)
kcf:
ATOM        4
            1   C1c C    27.4606  -16.9403
            2   X   I    28.6732  -16.2402
            3   X   I    26.2483  -16.2402
            4   X   I    27.4606  -18.3403
BOND        3
            1     1   3 1
            2     1   2 1
            3     1   4 1


entry: D01911
name: --- - Aclarubicin hydrochloride (JP15) - Aclacinon (TN)
formula: C42H53NO15. HCl
activity: Antineoplastic
remark: Therapeutic category: 4235
kcf:
ATOM        59
            1   C1y C    19.9898  -21.8629
            2   C1x C    20.0368  -23.2516
            3   C1x C    18.7441  -23.9237
            4   C5x C    17.4805  -23.2010
            5   C1y C    17.5331  -21.8058
            6   O2x O    18.8026  -21.1336
            7   C1a C    16.3861  -21.0830
            8   C1y C    24.6820  -19.2533
            9   O2x O    23.4860  -18.5467
            10  C1y C    22.2735  -19.2374
            11  C1y C    22.2655  -20.6328
            12  C1y C    23.4700  -21.3374
            13  C1x C    24.6824  -20.6467
            14  O1a O    23.4913  -22.7435
            15  O2a O    21.0717  -21.3559
            16  C1a C    21.0691  -18.5328
            17  O2a O    29.5177  -14.6184
            18  C1y C    29.5484  -16.6446
            19  C1x C    29.5423  -17.9972
            20  O2x O    28.3738  -15.9504
            21  C1y C    28.3614  -18.6736
            22  C1y C    27.1910  -16.6339
            23  C1y C    27.1849  -17.9865
            24  N1c N    28.3551  -20.0261
            25  C1a C    26.0286  -15.9397
            26  O2a O    26.0284  -18.6631
            27  C1z C    30.7196  -10.9563
            28  O1a O    31.8755  -11.6107
            29  C1b C    31.8755  -10.2687
            30  C1a C    31.8623   -8.9329
            31  C8x C    27.1531  -10.2582
            32  C8x C    21.1767  -10.9238
            33  C8x C    22.3843  -10.2363
            34  C8y C    23.5789  -10.9301
            35  C5x C    24.7734  -10.2495
            36  C8y C    25.9678  -10.9433
            37  C8x C    21.1872  -12.5164
            38  C8y C    28.3436  -10.9563
            39  C1y C    29.5383  -10.2626
            40  C8y C    22.3843  -13.1970
            41  C8y C    23.5657  -12.5227
            42  C5x C    24.7542  -13.2032
            43  C8y C    25.9678  -12.5227
            44  C8y C    27.1432  -13.2164
            45  C8y C    28.3306  -12.5359
            46  C1y C    29.5251  -13.2225
            47  C1x C    30.7196  -12.5420
            48  O1a O    22.3782  -14.5775
            49  O5x O    24.8109  -14.5907
            50  O1a O    27.1766  -14.5968
            51  O5x O    24.7759   -8.9077
            52  C7a C    29.5398   -8.9137
            53  O7a O    28.3827   -8.2411
            54  O7a O    30.6983   -8.2507
            55  C1a C    30.6998   -6.9149
            56  O5x O    16.3276  -23.8732
            57  C1a C    27.1437  -20.7182
            58  C1a C    29.5604  -20.7292
            59  X   Cl   32.8779  -14.6769
BOND        64
            1    12  14 1 #Down
            2    11  15 1 #Down
            3     5   7 1 #Down
            4    10  16 1 #Down
            5     1  15 1 #Up
            6     1   2 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   18  19 1
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19   21  23 1
            20   21  24 1 #Down
            21   22  25 1 #Down
            22   23  26 1 #Down
            23   22  23 1
            24   18  17 1 #Up
            25   32  37 1
            26   31  38 2
            27   38  39 1
            28   39  27 1
            29   27  28 1 #Down
            30   37  40 2
            31   40  41 1
            32   27  29 1 #Up
            33   41  42 1
            34   42  43 1
            35   29  30 1
            36   43  44 1
            37   44  45 2
            38   45  46 1
            39   46  47 1
            40   32  33 2
            41   40  48 1
            42   42  49 2
            43   33  34 1
            44   44  50 1
            45   34  41 2
            46   36  43 2
            47   38  45 1
            48   35  51 2
            49   27  47 1
            50   34  35 1
            51   39  52 1 #Up
            52   52  53 2
            53   35  36 1
            54   52  54 1
            55   36  31 1
            56   54  55 1
            57   46  17 1 #Down
            58    8  26 1 #Up
            59    4  56 2
            60   12  13 1
            61   24  57 1
            62   13   8 1
            63   24  58 1
            64    6   1 1


entry: D01912
name: --- - Polidronium chloride (JAN)
formula: C22H48N3O6. (C6H12N. Cl)n. 2Cl
remark: Therapeutic category: 7319
kcf:
ATOM        34
            1   N1d N    -2.9417  -52.9583 #+
            2   C1b C    -1.9500  -53.3667
            3   C2b C    -1.2375  -52.9542
            4   C2b C    -0.5250  -53.3625
            5   C1b C     0.1875  -52.9500
            6   N1d N     0.9000  -53.3583 #+
            7   C1b C     1.9375  -53.7667
            8   C2b C     2.6500  -53.3542
            9   C2b C     3.3625  -53.7625
            10  C1b C     4.0750  -53.3500
            11  N1d N     4.7875  -53.7583 #+
            12  C1b C    -2.5333  -52.2417
            13  C1b C    -3.6583  -52.5458
            14  C1b C    -3.3583  -53.6708
            15  C1b C    -3.6594  -51.7208
            16  O1a O    -4.3744  -51.3093
            17  C1b C    -4.1833  -53.6662
            18  O1a O    -4.5998  -54.3784
            19  C1b C    -1.7083  -52.2370
            20  O1a O    -1.2999  -51.5201
            21  C1b C     5.5000  -54.1708
            22  C1b C     5.1958  -53.0417
            23  C1b C     4.3708  -54.4708
            24  C1b C     6.0208  -53.0370
            25  O1a O     6.4292  -52.3201
            26  C1b C     5.4990  -54.9958
            27  O1a O     6.2130  -55.4092
            28  C1b C     3.5458  -54.4662
            29  O1a O     3.1294  -55.1784
            30  C1a C     1.3083  -52.6417
            31  C1a C     0.4833  -54.0708
            32  X   Cl   -0.4792  -54.1958 #-
            33  X   Cl   -4.3917  -52.9125 #-
            34  X   Cl    5.8125  -53.7375 #-
BOND        30
            1     2   3 1
            2    14  17 1
            3     7   8 1
            4    17  18 1
            5    12  19 1
            6     8   9 2
            7    19  20 1
            8     3   4 2
            9    11  21 1
            10    9  10 1
            11   11  22 1
            12   11  23 1
            13   10  11 1
            14   22  24 1
            15    4   5 1
            16   24  25 1
            17    1  12 1
            18   21  26 1
            19    1   2 1
            20   26  27 1
            21    1  13 1
            22   23  28 1
            23    5   6 1
            24   28  29 1
            25    1  14 1
            26    6  30 1
            27    6  31 1
            28   13  15 1
            29    6   7 1
            30   15  16 1


entry: D01913
name: --- - Riboflavin butyrate (JP15) - Riboflavin tetrabutyrate - Hibon (TN)
formula: C33H44N4O10
remark: Therapeutic category: 2189 3131
kcf:
ATOM        47
            1   N4y N    24.7823  -23.6837
            2   C8y C    23.5788  -24.3906
            3   C8y C    26.0088  -24.3847
            4   C8y C    23.5788  -25.7866
            5   C8x C    22.3697  -23.7013
            6   C8y C    26.0147  -25.7926
            7   N5x N    27.2297  -23.6546
            8   N5x N    24.7997  -26.4935
            9   C8x C    22.3697  -26.4935
            10  C8y C    21.1664  -24.3906
            11  C8y C    27.2590  -26.4935
            12  C8y C    28.4622  -24.3613
            13  C8y C    21.1664  -25.7866
            14  C1a C    19.9690  -23.7013
            15  N4x N    28.4913  -25.7866
            16  O5x O    27.2647  -27.8779
            17  O5x O    29.6655  -23.6488
            18  C1a C    19.9573  -26.4759
            19  C1b C    24.7740  -22.2863
            20  C1c C    23.5595  -21.5948
            21  O7a O    22.3534  -22.3007
            22  C7a C    21.1388  -21.6092
            23  C1b C    19.9328  -22.3152
            24  C1b C    18.7183  -21.6236
            25  C1a C    17.5122  -22.3296
            26  O7a O    21.1305  -20.2116
            27  C1c C    23.6211  -20.1972
            28  C1c C    24.7572  -19.4911
            29  O7a O    22.3366  -19.5057
            30  C7a C    22.3050  -18.1082
            31  C1b C    21.1139  -17.4168
            32  O7a O    23.5345  -17.4022
            33  C1b C    21.1054  -16.0192
            34  O7a O    24.7489  -18.0938
            35  C1b C    25.9716  -20.1828
            36  O7a O    27.1776  -19.4768
            37  C7a C    28.3922  -20.1682
            38  C1b C    29.5984  -19.4624
            39  O7a O    28.4239  -21.5658
            40  C1b C    30.8128  -20.1538
            41  C1a C    32.0188  -19.4480
            42  C7a C    25.9550  -17.3878
            43  C1b C    25.9467  -15.9903
            44  O7a O    27.1693  -18.0792
            45  C1b C    27.1527  -15.2844
            46  C1a C    27.1443  -13.8868
            47  C1a C    19.8911  -15.3276
BOND        49
            1     2   5 1
            2    22  23 1
            3     3   6 1
            4    23  24 1
            5     3   7 2
            6    24  25 1
            7     4   8 1
            8    22  26 2
            9     4   9 1
            10   20  27 1
            11    5  10 2
            12   27  28 1
            13    6  11 1
            14   27  29 1 #Down
            15    7  12 1
            16   29  30 1
            17    9  13 2
            18   30  31 1
            19   10  14 1
            20   30  32 2
            21   11  15 1
            22   31  33 1
            23   11  16 2
            24   28  34 1 #Down
            25   12  17 2
            26   28  35 1
            27   13  18 1
            28   35  36 1
            29    6   8 2
            30   36  37 1
            31   10  13 1
            32   37  38 1
            33   12  15 1
            34   37  39 2
            35   38  40 1
            36    1  19 1
            37   40  41 1
            38    1   2 1
            39   34  42 1
            40   19  20 1
            41   42  43 1
            42    1   3 1
            43   42  44 2
            44   20  21 1 #Down
            45   43  45 1
            46    2   4 2
            47   45  46 1
            48   21  22 1
            49   33  47 1


entry: D01914
name: --- - Piracetam (JAN/USAN) - Myocalm (TN)
formula: C6H10N2O2
activity: Cognition adjuvant
remark: Therapeutic category: 1190
kcf:
ATOM        10
            1   N1y N    23.9152  -19.6145
            2   C1b C    25.1215  -18.9059
            3   C5x C    22.7790  -18.7887
            4   C1x C    23.4760  -20.9439
            5   C5a C    26.3280  -19.6027
            6   C1x C    21.6430  -19.6145
            7   O5x O    22.7615  -17.3891
            8   C1x C    22.0763  -20.9439
            9   N1a N    27.5403  -18.9001
            10  O5a O    26.3221  -21.0025
BOND        10
            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 1
            8     5   9 1
            9     5  10 2
            10    6   8 1


entry: D01915
name: --- - Rosuvastatin calcium (JAN/USAN) - ZD 4522 - Crestor (TN)
formula: (C22H27FN3O6S)2. Ca
activity: Antihyperlipidemic [HMGCoA reductase inhibitor]
remark: Therapeutic category: 2189
kcf:
ATOM        67
            1   C8y C    24.4367  -20.6549
            2   N5x N    24.4367  -22.0555
            3   C8y C    25.6498  -22.7558
            4   N5x N    26.8627  -22.0555
            5   C8y C    26.8627  -20.6549
            6   C8y C    25.6498  -19.9546
            7   C1c C    28.0770  -19.9538
            8   C1a C    29.2913  -20.6549
            9   C1a C    28.0770  -18.5540
            10  C2b C    25.6498  -18.5540
            11  C2b C    26.8634  -17.8533
            12  C1c C    26.8634  -16.4531
            13  O1a O    28.0772  -15.7523
            14  C1b C    25.6513  -15.7533
            15  C1c C    25.6507  -14.3522
            16  O1a O    24.4373  -13.6524
            17  C1b C    26.8633  -13.6514
            18  C6a C    28.2651  -13.6519
            19  O6a O    28.9659  -12.4392
            20  O0  O    28.9649  -14.8651 #-
            21  N1c N    25.6498  -24.1565
            22  S4a S    26.8634  -24.8572
            23  C1a C    24.4374  -24.8564
            24  C1a C    28.0773  -24.1563
            25  O3c O    25.8841  -25.8373
            26  O3c O    27.8449  -25.8373
            27  C8y C    23.2238  -19.9546
            28  C8x C    23.2238  -18.5540
            29  C8x C    22.0108  -17.8537
            30  C8y C    20.7978  -18.5540
            31  C8x C    20.7978  -19.9546
            32  C8x C    22.0108  -20.6549
            33  X   F    19.5828  -17.8525
            34  Z   Ca   33.4941  -14.9124 #2+
            35  C8y C    24.4367  -20.6549
            36  N5x N    24.4367  -22.0555
            37  C8y C    25.6498  -22.7558
            38  N5x N    26.8627  -22.0555
            39  C8y C    26.8627  -20.6549
            40  C8y C    25.6498  -19.9546
            41  C2b C    25.6498  -18.5540
            42  C2b C    26.8634  -17.8533
            43  C1c C    26.8634  -16.4531
            44  O1a O    28.0772  -15.7523
            45  C1b C    25.6513  -15.7533
            46  C1c C    25.6507  -14.3522
            47  O1a O    24.4373  -13.6524
            48  C1b C    26.8633  -13.6514
            49  C6a C    28.2651  -13.6519
            50  O6a O    28.9659  -12.4392
            51  O0  O    28.9649  -14.8651 #-
            52  C1c C    28.0770  -19.9538
            53  C1a C    29.2913  -20.6549
            54  C1a C    28.0770  -18.5540
            55  N1c N    25.6498  -24.1565
            56  S4a S    26.8634  -24.8572
            57  C1a C    28.0773  -24.1563
            58  O3c O    25.8841  -25.8373
            59  O3c O    27.8449  -25.8373
            60  C1a C    24.4374  -24.8564
            61  C8y C    23.2238  -19.9546
            62  C8x C    23.2238  -18.5540
            63  C8x C    22.0108  -17.8537
            64  C8y C    20.7978  -18.5540
            65  C8x C    20.7978  -19.9546
            66  C8x C    22.0108  -20.6549
            67  X   F    19.5828  -17.8525
BOND        68
            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     7   9 1
            10    6  10 1
            11   10  11 2
            12   12  11 1 #Down
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21    3  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   22  26 2
            27    1  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 2
            40   35  40 1
            41   39  52 1
            42   52  53 1
            43   52  54 1
            44   40  41 1
            45   41  42 2
            46   43  42 1 #Down
            47   43  44 1
            48   43  45 1
            49   45  46 1
            50   46  47 1 #Up
            51   46  48 1
            52   48  49 1
            53   49  50 2
            54   49  51 1
            55   37  55 1
            56   55  56 1
            57   55  60 1
            58   56  57 1
            59   56  58 2
            60   56  59 2
            61   35  61 1
            62   61  62 2
            63   62  63 1
            64   63  64 2
            65   64  65 1
            66   65  66 2
            67   61  66 1
            68   64  67 1


entry: D01916
name: --- - Iodipamide meglumine (USP) - Cholografin meglumine (TN)
formula: C20H14I6N2O6. (C7H17NO5)2
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7219
kcf:
ATOM        60
            1   C8y C     3.2032  -11.5262
            2   C8x C     3.2032  -12.9264
            3   C8y C     4.4187  -13.6265
            4   C8y C     5.6271  -12.9264
            5   C8y C     5.6271  -11.5262
            6   C8y C     4.4187  -10.8261
            7   C6a C     4.4204   -9.4260
            8   O6a O     5.6339   -8.7274
            9   O6a O     3.2088   -8.7244
            10  X   I     1.9909  -10.8255
            11  X   I     6.8403  -10.8270
            12  X   I     4.4204  -15.0267
            13  N1b N     6.8403  -13.6256
            14  C5a C     8.0522  -12.9245
            15  C1b C     9.2654  -13.6238
            16  O5a O     8.0512  -11.5244
            17  C1b C    10.4775  -12.9228
            18  C1b C    11.6906  -13.6219
            19  C1b C    12.9026  -12.9210
            20  C5a C    14.1157  -13.6202
            21  N1b N    15.3278  -12.9191
            22  O5a O    14.1167  -15.0204
            23  C8y C    16.5408  -13.6183
            24  C8y C    16.5412  -15.0119
            25  C8y C    17.7543  -15.7111
            26  C8y C    18.9663  -15.0100
            27  C8x C    18.9652  -13.6099
            28  C8y C    17.7523  -12.9108
            29  X   I    15.3289  -15.7125
            30  C6a C    17.7553  -17.1113
            31  O6a O    16.5432  -17.8122
            32  X   I    20.1794  -15.7093
            33  X   I    17.7480  -11.5106
            34  O6a O    18.9685  -17.8104
            35  C1a C    22.8787  -10.8438
            36  N1b N    24.0905  -10.1422
            37  C1b C    25.3022  -10.8366
            38  C1c C    26.5140  -10.1351
            39  C1c C    27.7258  -10.8296
            40  C1c C    28.9375  -10.1281
            41  C1c C    30.1493  -10.8225
            42  C1b C    31.3611  -10.1209
            43  O1a O    32.5729  -10.8154
            44  O1a O    26.5109   -8.7319
            45  O1a O    27.7288  -12.2328
            46  O1a O    28.9345   -8.7250
            47  O1a O    30.1524  -12.2256
            48  C1a C    22.8857  -15.9106
            49  N1b N    24.0975  -15.2091
            50  C1b C    25.3092  -15.9035
            51  C1c C    26.5209  -15.2019
            52  C1c C    27.7327  -15.8963
            53  C1c C    28.9445  -15.1948
            54  C1c C    30.1563  -15.8894
            55  C1b C    31.3681  -15.1878
            56  O1a O    32.5799  -15.8822
            57  O1a O    26.5179  -13.7988
            58  O1a O    27.7358  -17.2994
            59  O1a O    28.9414  -13.7917
            60  O1a O    30.1594  -17.2925
BOND        59
            1    30  31 2
            2    13  14 1
            3    26  32 1
            4     2   3 1
            5    14  15 1
            6     7   9 2
            7    28  33 1
            8    14  16 2
            9    30  34 1
            10    3   4 2
            11   15  17 1
            12    1  10 1
            13   17  18 1
            14    4   5 1
            15   18  19 1
            16    5  11 1
            17   19  20 1
            18    5   6 2
            19   20  21 1
            20    3  12 1
            21   20  22 2
            22    6   1 1
            23   21  23 1
            24    4  13 1
            25    6   7 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  23 1
            32    1   2 2
            33   24  29 1
            34   25  30 1
            35    7   8 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   38  44 1 #Down
            45   39  45 1 #Down
            46   40  46 1 #Down
            47   41  47 1 #Up
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   51  57 1 #Down
            57   52  58 1 #Down
            58   53  59 1 #Down
            59   54  60 1 #Up


entry: D01917
name: --- - Azulene - Az (TN) - Azotesin (TN)
formula: C10H8
remark: Same as: C13392 Therapeutic category: 1319 2260 2323 2399
kcf:
ATOM        10
            1   C8x C    31.4475  -17.6857
            2   C8y C    30.6075  -16.5708
            3   C8y C    30.9482  -15.2123
            4   C8x C    32.2140  -14.6375
            5   C8x C    32.8561  -17.7160
            6   C8x C    33.4681  -15.2656
            7   C8x C    33.7503  -16.6383
            8   C8x C    29.7615  -14.4685
            9   C8x C    28.6874  -15.3673
            10  C8x C    29.2102  -16.5966
BOND        11
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2


entry: D01918
name: --- - Sivelestat sodium hydrate (JAN) - Sivelestat sodium (USAN) - Elaspol (TN)
formula: 4H2O. C20H21N2O7S. Na
activity: Treatment of acute lung injury; Acute respiratory distress syndrome [elastase inhibitor]
remark: Therapeutic category: 3999
kcf:
ATOM        35
            1   Z   Na   33.1053  -16.5396 #+
            2   C8y C    23.9651  -17.7179
            3   S4a S    25.1386  -17.0284
            4   C8x C    23.9651  -19.0788
            5   C8x C    22.7856  -17.0284
            6   N1b N    26.3242  -17.7179
            7   C8x C    22.7856  -19.7562
            8   C8x C    21.6123  -17.7179
            9   C8y C    27.5036  -17.0284
            10  C8y C    21.6123  -19.0788
            11  C8x C    27.4915  -15.6673
            12  C8y C    28.6831  -17.7058
            13  O7a O    20.4267  -19.7562
            14  C8x C    28.6710  -14.9838
            15  C8x C    29.8626  -17.0222
            16  C7a C    19.0597  -19.0365
            17  C8x C    29.8567  -15.6614
            18  C1d C    17.7230  -19.8108
            19  C1a C    17.7230  -21.3591
            20  C1a C    16.3863  -19.0365
            21  C5a C    28.6858  -19.0660
            22  O5a O    27.5092  -19.7483
            23  N1b N    29.8651  -19.7438
            24  C1b C    31.0418  -19.0614
            25  C6a C    32.2210  -19.7392
            26  O0  O    33.3977  -19.0567 #-
            27  O6a O    32.1769  -21.0993
            28  O7a O    19.0287  -17.4918
            29  C1a C    16.3777  -20.5762
            30  O3c O    25.1527  -15.6329
            31  O3c O    25.1527  -18.4329
            32  O0  O    37.6599  -19.1799
            33  O0  O    37.6599  -19.1799
            34  O0  O    37.6599  -19.1799
            35  O0  O    37.6599  -19.1799
BOND        31
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     6   9 1
            5     7  10 1
            6     9  11 1
            7     9  12 2
            8    10  13 1
            9    11  14 2
            10   12  15 1
            11   13  16 1
            12   14  17 1
            13   16  18 1
            14   18  19 1
            15   18  20 1
            16    8  10 2
            17   15  17 2
            18   12  21 1
            19   21  22 2
            20   21  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24    2   3 1
            25   25  27 2
            26    2   4 1
            27   16  28 2
            28    2   5 2
            29   18  29 1
            30    3  30 2
            31    3  31 2


entry: D01919
name: --- - Soblidotin (JAN)
formula: C39H67N5O6
remark: Therapeutic category: 4291
kcf:
ATOM        50
            1   C1b C    36.2156  -18.1809
            2   C1b C    36.1757  -19.5788
            3   C8y C    37.3959  -20.2652
            4   C8x C    38.5969  -19.5576
            5   C8x C    39.8173  -20.2439
            6   C8x C    39.8294  -21.6448
            7   C8x C    38.6215  -22.3593
            8   C8x C    37.4081  -21.6659
            9   C5a C    33.7898  -18.1997
            10  O5a O    33.7929  -19.6004
            11  N1b N    34.9957  -17.4872
            12  C1c C    23.9276  -17.4407
            13  C1c C    25.1385  -18.1375
            14  O2a O    25.1316  -19.5383
            15  C1a C    26.3425  -20.4524
            16  C1b C    26.3493  -17.4337
            17  C5a C    27.5531  -18.1306
            18  O5a O    27.5462  -19.5314
            19  N1y N    28.7623  -17.5154
            20  C1y C    30.1747  -17.4950
            21  C1x C    30.5883  -16.0618
            22  C1x C    29.4387  -15.2552
            23  C1x C    28.3181  -16.1016
            24  C1c C    31.3676  -18.1301
            25  O2a O    31.3286  -19.5302
            26  C1c C    32.5952  -17.4632
            27  C1a C    30.0957  -20.4104
            28  C1a C    32.6305  -16.0628
            29  C1a C    19.0797  -20.5461
            30  C1c C    20.2974  -19.8486
            31  C1c C    20.3055  -18.1703
            32  C5a C    21.5169  -17.4553
            33  O5a O    21.5099  -16.0534
            34  N1c N    22.7287  -18.1527
            35  N1b N    19.0868  -17.4625
            36  C5a C    17.8750  -18.1527
            37  C1a C    22.7218  -19.5615
            38  C1a C    21.5021  -20.5515
            39  C1c C    16.6712  -17.4483
            40  O5a O    17.8669  -19.5475
            41  C1c C    16.6791  -16.0536
            42  N1c N    15.4591  -18.1387
            43  C1a C    14.2553  -17.4345
            44  C1a C    15.4511  -19.5336
            45  C1a C    17.8911  -15.3630
            46  C1a C    15.4753  -15.3492
            47  C1c C    23.9146  -16.0352
            48  C1a C    22.6976  -15.3315
            49  C1b C    25.1248  -15.3246
            50  C1a C    25.1644  -13.9245
BOND        51
            1    20  21 1
            2    21  22 1
            3    22  23 1
            4    23  19 1
            5    20  24 1
            6    24  25 1 #Up
            7    24  26 1
            8    26   9 1
            9    12  13 1
            10   13  14 1 #Up
            11   14  15 1
            12   13  16 1
            13   16  17 1
            14    7   8 2
            15   25  27 1
            16    8   3 1
            17   26  28 1 #Up
            18   11   1 1
            19    1   2 1
            20    2   3 1
            21    9  10 2
            22    9  11 1
            23    3   4 2
            24    4   5 1
            25    5   6 2
            26    6   7 1
            27   17  18 2
            28   17  19 1
            29   19  20 1
            30   32  34 1
            31   31  35 1
            32   35  36 1
            33   31  30 1 #Down
            34   31  32 1
            35   34  37 1
            36   30  38 1
            37   36  39 1
            38   36  40 2
            39   39  41 1 #Up
            40   39  42 1
            41   42  43 1
            42   32  33 2
            43   42  44 1
            44   30  29 1
            45   41  45 1
            46   41  46 1
            47   12  34 1
            48   49  50 1
            49   47  48 1 #Up
            50   47  49 1
            51   12  47 1


entry: D01920
name: --- - Tenatoprazole (JAN) - TU 199
formula: C16H18N4O3S
remark: Therapeutic category: 2329
kcf:
ATOM        24
            1   C8y C    27.8478  -18.9523
            2   C8y C    28.5557  -17.7410
            3   N5x N    26.4787  -18.6597
            4   N5x N    28.5440  -20.1692
            5   N4x N    27.6079  -16.6995
            6   C8x C    29.9542  -17.6827
            7   C8y C    26.3324  -17.2612
            8   C8y C    29.9425  -20.1752
            9   C8x C    30.6446  -18.9640
            10  S4a S    25.1212  -16.5650
            11  O2a O    30.6387  -21.3863
            12  C1b C    23.9101  -17.2671
            13  O3c O    25.1212  -15.1665
            14  C1a C    32.0372  -21.3921
            15  C8y C    22.6989  -16.5650
            16  C8y C    21.4878  -17.2671
            17  N5x N    22.6989  -15.1665
            18  C8y C    20.2708  -16.5650
            19  C1a C    21.4878  -18.6654
            20  C8x C    21.4878  -14.4644
            21  C8y C    20.2708  -15.1665
            22  O2a O    19.0597  -17.2671
            23  C1a C    19.0597  -14.4644
            24  C1a C    17.8485  -16.5650
BOND        26
            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     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24    5   7 1
            25    8   9 2
            26   20  21 1


entry: D01921
name: --- - Estradiol - testosterone mixt - Bothermon (TN)
formula: C19H28O2. C18H24O2
remark: Therapeutic category: 2481
comment: Mixture of Estradiol [DR:D00105] and Teststerone [DR:D00075]
kcf:
ATOM        41
            1   C8x C     3.9214   -6.1618
            2   C8y C     3.9214   -7.5620
            3   C8x C     5.1340   -8.2621
            4   C8y C     6.3466   -7.5620
            5   C8y C     6.3466   -6.1618
            6   C8x C     5.1340   -5.4618
            7   C1x C     7.5591   -8.2621
            8   C1x C     8.7717   -7.5620
            9   C1y C     8.7717   -6.1618
            10  C1y C     7.5591   -5.4618
            11  C1y C     9.9843   -5.4618
            12  C1z C     9.9843   -4.0616
            13  C1x C     8.7717   -3.3615
            14  C1x C     7.5591   -4.0616
            15  C1x C    11.3160   -5.8944
            16  C1x C    12.1390   -4.7617
            17  C1y C    11.3160   -3.6289
            18  O1a O     2.7089   -8.2621
            19  C1a C     9.9843   -2.6614
            20  O1a O    11.7474   -2.3013
            21  C1x C    14.3500   -6.2300
            22  C5x C    14.3500   -7.6300
            23  C2x C    15.5400   -8.3300
            24  C2y C    16.8000   -7.6300
            25  C1z C    16.8000   -6.2300
            26  C1x C    15.5400   -5.5300
            27  C1x C    17.9900   -8.3300
            28  C1x C    19.1800   -7.6300
            29  C1y C    19.1800   -6.2300
            30  C1y C    17.9900   -5.5300
            31  C1y C    20.4400   -5.5300
            32  C1z C    20.4400   -4.1300
            33  C1x C    19.1800   -3.4300
            34  C1x C    17.9900   -4.1300
            35  C1x C    21.7700   -5.9500
            36  C1x C    22.5400   -4.8300
            37  C1y C    21.7700   -3.7100
            38  O5x O    13.1600   -8.3300
            39  C1a C    20.4400   -2.7300
            40  O1a O    22.1900   -2.3800
            41  C1a C    16.8000   -4.8300
BOND        47
            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   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   29  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   30  34 1
            40   31  35 1
            41   35  36 1
            42   36  37 1
            43   32  37 1
            44   22  38 2
            45   32  39 1 #Up
            46   37  40 1 #Up
            47   25  41 1 #Up


entry: D01922
name: --- - Pratosartan (JAN) - KD 3-671
formula: C25H26N6O
remark: Therapeutic category: 2149
kcf:
ATOM        32
            1   N4y N    23.0488  -11.2493
            2   C8y C    24.1854  -10.4158
            3   C1b C    21.8247  -10.5615
            4   N5x N    25.3221  -11.2493
            5   C1b C    24.1854   -9.0167
            6   C8y C    20.6237  -11.2843
            7   C1b C    25.3979   -8.3172
            8   C8x C    19.3937  -10.6022
            9   C8x C    20.6061  -12.6601
            10  C1a C    25.3979   -6.9181
            11  C8x C    18.1930  -11.3251
            12  C8x C    19.4404  -13.4062
            13  C8y C    18.1813  -12.7241
            14  C8y C    17.0213  -13.4411
            15  C8y C    15.7913  -12.7649
            16  C8x C    17.0446  -14.8401
            17  C8y C    15.7679  -11.3601
            18  C8x C    14.5963  -13.4820
            19  C8x C    15.8437  -15.5630
            20  N4x N    14.6370  -10.5556
            21  N5x N    16.8989  -10.5148
            22  C8x C    14.6253  -14.8868
            23  N5x N    15.0451   -9.2148
            24  N5x N    16.4441   -9.1917
            25  C8y C    23.5395  -12.6127
            26  C8y C    24.8850  -12.5784
            27  C5x C    25.7530  -13.6791
            28  C1x C    22.6118  -13.6566
            29  C1x C    25.4401  -15.0401
            30  C1x C    22.9164  -15.0241
            31  C1x C    24.1763  -15.6348
            32  O5x O    27.1139  -13.3736
BOND        36
            1     6   8 1
            2     6   9 2
            3     7  10 1
            4     8  11 2
            5     9  12 1
            6    11  13 1
            7    13  14 1
            8    14  15 1
            9    14  16 2
            10   15  17 1
            11   15  18 2
            12   16  19 1
            13   17  20 1
            14   17  21 2
            15   18  22 1
            16   20  23 1
            17   21  24 1
            18    2   4 2
            19   12  13 2
            20   19  22 2
            21   23  24 2
            22   25   1 1
            23   25  26 2
            24    1   2 1
            25   26  27 1
            26    1   3 1
            27   25  28 1
            28   26   4 1
            29   27  29 1
            30    2   5 1
            31   28  30 1
            32    3   6 1
            33   29  31 1
            34   30  31 1
            35    5   7 1
            36   27  32 2


entry: D01923
name: --- - Semduramicin sodium (JAN/USAN) - Aviax (TN) - UK 61689-2
formula: C45H75O16. Na
activity: Coccidiostat
remark: Therapeutic category: 6419
kcf:
ATOM        62
            1   C1y C    31.3145  -15.4657
            2   C1y C    32.5122  -16.1591
            3   C1x C    33.7117  -15.4685
            4   C1y C    33.7132  -14.0844
            5   C1z C    32.5154  -13.3910
            6   O2x O    31.3162  -14.0817
            7   C1y C    27.7280  -19.4093
            8   O2x O    27.0277  -20.6072
            9   C1y C    27.7146  -21.8590
            10  C1y C    29.1022  -21.8199
            11  C1x C    29.8026  -20.6228
            12  C1x C    29.1155  -19.3703
            13  C1y C    27.7496  -15.7078
            14  C1y C    28.1058  -17.0392
            15  C1x C    29.6670  -17.0192
            16  C1y C    29.9762  -15.8254
            17  O2x O    28.9055  -14.9577
            18  O2x O    25.3744  -16.3377
            19  C1z C    26.3984  -15.4167
            20  C1x C    25.8388  -14.1582
            21  C1x C    24.4691  -14.3013
            22  C1y C    24.1790  -15.6533
            23  C1a C    27.2719  -14.3393
            24  O2a O    27.2327  -18.1168
            25  O2a O    29.7890  -23.0253
            26  C1a C    29.0887  -24.2225
            27  C1a C    32.5106  -17.5461
            28  C1a C    34.9152  -13.3925
            29  O1a O    31.3074  -12.2059
            30  C1a C    33.7224  -12.2218
            31  C1z C    20.7021  -15.7131
            32  C1x C    20.6959  -17.0933
            33  C1x C    22.0066  -17.5257
            34  C1z C    22.8226  -16.4125
            35  O2x O    22.0165  -15.2925
            36  C1x C    20.7007  -14.3314
            37  C1y C    13.5086  -14.3309
            38  C1y C    13.5086  -15.7178
            39  C1y C    14.7126  -16.4113
            40  C1y C    15.9096  -15.7178
            41  O2x O    15.9096  -14.3309
            42  C1z C    14.7126  -13.6375
            43  C1b C    14.7143  -12.2505
            44  C6a C    15.9163  -11.5585
            45  O6a O    15.9182  -10.1717
            46  O0  O    17.1165  -12.2536 #-
            47  O2a O    14.7143  -17.7982
            48  C1c C    17.1112  -16.4104
            49  C1a C    13.5141  -18.4931
            50  O1a O    12.3078  -16.4118
            51  C1a C    17.1122  -18.0750
            52  C1y C    18.2416  -15.7161
            53  O2x O    19.5056  -16.4106
            54  C1y C    19.5037  -13.6368
            55  C1y C    18.3029  -14.3311
            56  O1a O    19.5026  -12.2498
            57  C1a C    17.7242  -13.2947
            58  C1a C    23.2774  -17.7231
            59  C1a C    27.0145  -23.0098
            60  O1a O    13.4196  -12.6087
            61  C1a C    12.3171  -13.6417
            62  Z   Na   17.7800  -10.5700 #+
BOND        67
            1    14  15 1
            2     5  29 1 #Down
            3    15  16 1
            4     5  30 1 #Up
            5    16  17 1
            6    17  13 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10   31  32 1 #Down
            11   32  33 1
            12   33  34 1
            13   34  35 1
            14   31  35 1 #Up
            15    7   8 1
            16   22  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21    8   9 1
            22   37  38 1
            23   38  39 1
            24   39  40 1
            25   40  41 1
            26   41  42 1
            27   42  37 1
            28    9  10 1
            29   42  43 1 #Up
            30   43  44 1
            31   19  13 1
            32   44  45 2
            33   10  11 1
            34   44  46 1
            35   19  23 1 #Down
            36   11  12 1
            37   39  47 1 #Down
            38   14  24 1 #Down
            39    7  24 1 #Up
            40   40  48 1
            41   12   7 1
            42   47  49 1
            43    5   6 1
            44   38  50 1 #Up
            45   10  25 1 #Down
            46   48  51 1 #Up
            47    6   1 1
            48   48  52 1
            49   25  26 1
            50   16   1 1
            51   52  53 1
            52   53  31 1
            53   31  36 1
            54   36  54 1
            55   54  55 1
            56   55  52 1
            57   54  56 1 #Up
            58   55  57 1 #Down
            59   22  34 1
            60    1   2 1
            61    2  27 1 #Down
            62   34  58 1 #Up
            63   13  14 1
            64    9  59 1 #Up
            65    4  28 1 #Down
            66   42  60 1 #Down
            67   37  61 1 #Down


entry: D01924
name: --- - Stearyl alcohol (JP15/NF)
formula: C18H38O
activity: Pharmaceutic aid [emulsion adjunct]
remark: Therapeutic category: 7990
comment: Component of Hydrophilic petrolatum [DR:D05332]
kcf:
ATOM        19
            1   O1a O    13.6633  -17.3074
            2   C1b C    15.1548  -16.6061
            3   C1b C    16.3662  -17.3074
            4   C1b C    17.5778  -16.6061
            5   C1a C    18.7893  -17.3074
            6   C1b C    15.1548  -16.6061
            7   C1b C    16.3662  -17.3074
            8   C1b C    15.1548  -16.6061
            9   C1b C    16.3662  -17.3074
            10  C1b C    15.1548  -16.6061
            11  C1b C    16.3662  -17.3074
            12  C1b C    15.1548  -16.6061
            13  C1b C    16.3662  -17.3074
            14  C1b C    15.1548  -16.6061
            15  C1b C    16.3662  -17.3074
            16  C1b C    15.1548  -16.6061
            17  C1b C    16.3662  -17.3074
            18  C1b C    15.1548  -16.6061
            19  C1b C    16.3662  -17.3074
BOND        18
            1     4   5 1
            2     2   3 1
            3     1   2 1
            4     6   7 1
            5     3   6 1
            6     8   9 1
            7     7   8 1
            8    10  11 1
            9     9  10 1
            10   12  13 1
            11   11  12 1
            12   14  15 1
            13   13  14 1
            14   16  17 1
            15   15  16 1
            16   18  19 1
            17   17  18 1
            18   19   4 1


entry: D01925
name: --- - Taltirelin hydrate (JAN) - Ceredist (TN)
formula: C17H23N7O5. 4H2O
remark: Therapeutic category: 1190
kcf:
ATOM        33
            1   O0  O    28.8547   -8.8349
            2   O0  O    28.8547  -10.9942
            3   O0  O    28.8547  -13.2953
            4   O0  O    28.8547  -15.6316
            5   C8y C    21.3594   -8.9837
            6   C8x C    22.7545   -9.0296
            7   N5x N    23.1849   -7.6558
            8   C8x C    22.0558   -6.8368
            9   N4x N    20.9277   -7.6574
            10  C1x C    24.4086   -9.7552
            11  C1x C    24.8450  -11.0875
            12  C1y C    23.7077  -11.9145
            13  N1y N    22.5706  -11.0875
            14  C1x C    23.0068   -9.7552
            15  C5a C    21.3572  -11.7871
            16  C1c C    20.1466  -11.0861
            17  N1b N    18.9359  -11.7871
            18  C5a C    17.7252  -11.0861
            19  C1y C    16.5146  -11.7871
            20  N1x N    15.3022  -11.0890
            21  C5x C    14.0915  -11.7899
            22  N1y N    14.0932  -13.1889
            23  C5x C    15.3056  -13.8869
            24  C1x C    16.5163  -13.1860
            25  O5a O    17.7252   -9.6843
            26  C1b C    20.1466   -9.6843
            27  C5a C    23.7076  -13.3163
            28  O5a O    22.4937  -14.0172
            29  N1a N    24.9216  -14.0174
            30  O5a O    21.3559  -13.1889
            31  O5x O    12.8766  -11.0906
            32  C1a C    12.8800  -13.8913
            33  O5x O    15.3073  -15.2887
BOND        31
            1    17  18 1
            2     7   8 2
            3    19  18 1 #Down
            4     8   9 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    19  20 1
            10   20  21 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  19 1
            15   14  10 1
            16   18  25 2
            17    9   5 1
            18   16  26 1 #Up
            19   26   5 1
            20   13  15 1
            21   12  27 1 #Up
            22   27  28 2
            23   15  16 1
            24   27  29 1
            25    5   6 2
            26   15  30 2
            27   16  17 1
            28   21  31 2
            29    6   7 1
            30   22  32 1
            31   23  33 2


entry: D01926
name: --- - Temiverine hydrochloride hydrate (JAN) - Urespan (TN)
formula: C24H35NO3. HCl. H2O
kcf:
ATOM        30
            1   C1d C    18.4067  -17.6920
            2   C8y C    17.0451  -17.6688
            3   C1y C    18.4067  -16.2897
            4   C7a C    18.4010  -19.1642
            5   O1a O    19.8964  -17.6629
            6   C8x C    16.3994  -16.4817
            7   C8x C    16.3528  -18.8324
            8   C1x C    17.1792  -15.5857
            9   C1x C    19.6171  -15.5857
            10  O7a O    19.6228  -19.8682
            11  O7a O    17.1849  -19.8682
            12  C8x C    15.0435  -16.4527
            13  C8x C    14.9912  -18.8558
            14  C1x C    17.1792  -14.1775
            15  C1x C    19.6171  -14.1775
            16  C1d C    20.8333  -19.1700
            17  C8x C    14.3395  -17.6105
            18  C1x C    18.4067  -13.4734
            19  C3b C    22.0552  -19.8741
            20  C3b C    23.2712  -20.5781
            21  C1b C    24.4931  -21.2821
            22  N1c N    25.7035  -20.5839
            23  C1b C    26.9254  -21.2879
            24  C1b C    25.7092  -19.1759
            25  C1a C    28.1414  -20.5897
            26  C1a C    26.9254  -18.4776
            27  C1a C    20.8221  -17.7777
            28  C1a C    20.8221  -20.5619
            29  X   Cl   24.3588  -15.7419
            30  O0  O    24.5485  -13.6505
BOND        29
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    6  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 1
            15   12  17 2
            16   14  18 1
            17   16  19 1
            18   19  20 3
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   22  24 1
            23   23  25 1
            24   24  26 1
            25   13  17 1
            26   15  18 1
            27   16  27 1
            28   16  28 1
            29    1   2 1


entry: D01927
name: --- - Calcium diiodostearate (JAN)
formula: (C18H33I2O2)2. Ca
remark: Therapeutic category: 1319
kcf:
ATOM        45
            1   O0  O     8.1900  -10.1500 #-
            2   C6a C     9.4024   -9.4500
            3   C1b C    10.6149  -10.1500
            4   C1b C    11.8273   -9.4500
            5   C1b C    13.0397  -10.1500
            6   C1c C    14.2522   -9.4500
            7   C1b C    15.4646  -10.1500
            8   C1b C    16.6770   -9.4500
            9   C1c C    17.8895  -10.1500
            10  C1b C    19.1019   -9.4500
            11  O6a O     9.4024   -8.0502
            12  X   I    14.2522   -8.0503
            13  X   I    17.8895  -11.5497
            14  C1b C    20.3204  -10.1535
            15  C1b C    21.5189   -9.4614
            16  C1a C    22.7047  -10.1460
            17  Z   Ca    6.0200  -11.9700 #2+
            18  O0  O     8.3300  -13.9300 #-
            19  C6a C     9.5200  -13.2300
            20  C1b C    10.7800  -13.9300
            21  C1b C    11.9700  -13.2300
            22  C1b C    13.1600  -13.9300
            23  C1c C    14.4200  -13.2300
            24  C1b C    15.6100  -13.9300
            25  C1b C    16.8000  -13.2300
            26  C1c C    18.0600  -13.9300
            27  C1b C    19.2500  -13.2300
            28  O6a O     9.5200  -11.8300
            29  X   I    14.4200  -11.8300
            30  X   I    18.0600  -15.3300
            31  C1b C    20.4400  -13.9300
            32  C1b C    21.6300  -13.2300
            33  C1a C    22.8200  -13.9300
            34  C1b C    10.6149  -10.1500
            35  C1b C    11.8273   -9.4500
            36  C1b C    10.6149  -10.1500
            37  C1b C    11.8273   -9.4500
            38  C1b C    19.1019   -9.4500
            39  C1b C    20.3204  -10.1535
            40  C1b C    10.7800  -13.9300
            41  C1b C    11.9700  -13.2300
            42  C1b C    10.7800  -13.9300
            43  C1b C    11.9700  -13.2300
            44  C1b C    19.2500  -13.2300
            45  C1b C    20.4400  -13.9300
BOND        42
            1     1   2 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     8   9 1
            6     2  11 2
            7     6  12 1
            8     9  13 1
            9    15  16 1
            10   18  19 1
            11   22  23 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   19  28 2
            16   23  29 1
            17   26  30 1
            18   32  33 1
            19    2   3 1
            20    3   4 1
            21    4  34 1
            22   34  35 1
            23   35  36 1
            24   36  37 1
            25   37   5 1
            26    9  10 1
            27   10  14 1
            28   14  38 1
            29   38  39 1
            30   39  15 1
            31   19  20 1
            32   20  21 1
            33   21  40 1
            34   40  41 1
            35   41  42 1
            36   42  43 1
            37   43  22 1
            38   26  27 1
            39   27  31 1
            40   31  44 1
            41   44  45 1
            42   45  32 1


entry: D01928
name: --- - Calcium linoleate (JAN)
formula: (C18H31O2)2. Ca
remark: Therapeutic category: 2181
kcf:
ATOM        41
            1   C1b C    23.7109  -14.0951
            2   C1b C    22.4827  -13.3922
            3   C1b C    21.2481  -14.1014
            4   C6a C    20.0197  -13.3987
            5   O0  O    18.7852  -14.1078 #-
            6   O6a O    20.0134  -11.9867
            7   C2b C    24.6212  -13.3733
            8   C2b C    26.0394  -13.3733
            9   C1b C    27.2866  -14.0444
            10  C2b C    28.5147  -13.3353
            11  C2b C    29.9331  -13.3353
            12  C1b C    31.1803  -14.0126
            13  C1b C    32.3740  -13.3050
            14  C1b C    33.6014  -14.0136
            15  C1b C    34.8288  -13.3050
            16  C1a C    36.0621  -14.0175
            17  Z   Ca   16.3713  -16.2957 #2+
            18  C1b C    23.8475  -18.0425
            19  C1b C    22.5898  -17.2739
            20  C1b C    21.4020  -18.0425
            21  C6a C    20.1443  -17.3438
            22  O0  O    18.9565  -18.0425 #-
            23  O6a O    20.1443  -15.8765
            24  C2b C    24.7558  -17.2739
            25  C2b C    26.1533  -17.2739
            26  C1b C    27.4109  -17.9726
            27  C2b C    28.6686  -17.2739
            28  C2b C    30.0661  -17.2739
            29  C1b C    31.3237  -17.9028
            30  C1b C    32.5116  -17.2041
            31  C1b C    33.7692  -17.9028
            32  C1b C    34.9571  -17.2041
            33  C1a C    36.1611  -17.8866
            34  C1b C    22.4827  -13.3922
            35  C1b C    21.2481  -14.1014
            36  C1b C    22.4827  -13.3922
            37  C1b C    21.2481  -14.1014
            38  C1b C    22.5898  -17.2739
            39  C1b C    21.4020  -18.0425
            40  C1b C    22.5898  -17.2739
            41  C1b C    21.4020  -18.0425
BOND        38
            1     4   5 1
            2     4   6 2
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8     1   7 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   21  22 1
            14   21  23 2
            15   24  25 2
            16   25  26 1
            17   26  27 1
            18   27  28 2
            19   28  29 1
            20   18  24 1
            21   29  30 1
            22   30  31 1
            23   31  32 1
            24   32  33 1
            25    1   2 1
            26    2   3 1
            27    3  34 1
            28   34  35 1
            29   35  36 1
            30   36  37 1
            31   37   4 1
            32   18  19 1
            33   19  20 1
            34   20  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  21 1


entry: D01929
name: --- - Tiotropium bromide hydrate (JAN) - Spiriva (TN)
formula: C19H22NO4S2. Br. H2O
remark: Therapeutic category: 2259
kcf:
ATOM        28
            1   C1y C    16.2490  -12.2578
            2   C1y C    15.6179  -13.3847
            3   C1y C    17.1969  -11.9422
            4   O2x O    14.4912  -12.2576
            5   C1y C    16.8801  -12.8438
            6   N2y N    16.2038  -10.9054 #+
            7   C1x C    18.8695  -11.9422
            8   C1x C    18.5932  -12.8438
            9   C1a C    16.5195   -9.6882
            10  C1a C    14.8966  -10.2743
            11  C1y C    19.8553  -13.4299
            12  O7a O    20.8923  -14.1961
            13  C7a C    22.0221  -14.1961
            14  C1d C    22.7417  -13.4763
            15  O7a O    22.5152  -15.1428
            16  C8y C    23.9577  -13.4763
            17  C8y C    22.1995  -12.4832
            18  S2x S    22.8034  -11.2639
            19  C8x C    21.8304  -10.3127
            20  C8x C    20.5324  -10.9905
            21  C8x C    20.9458  -12.4704
            22  S2x S    24.7655  -14.5416
            23  C8x C    26.0725  -14.1168
            24  C8x C    26.0724  -12.7426
            25  C8x C    24.7654  -12.3180
            26  O1a O    23.7946  -12.4280
            27  X   Br   12.7111   -8.5952 #-
            28  O0  O    29.7440  -13.6193
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17    2   4 1
            18    5   6 1
            19    8  11 1
            20   17  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 2
            25   16  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   16  25 2
            30   14  26 1


entry: D01930
name: --- - Tirilazad mesilate (JAN) - Freedox (TN)
formula: C38H52N6O2. CH4SO3
activity: Inhibitor [lipid peroxidation]
kcf:
ATOM        51
            1   C1x C    24.8960  -23.5968
            2   C1y C    24.8960  -22.2185
            3   C1y C    23.7065  -21.5294
            4   C8y C    23.6934  -11.8884
            5   N5x N    23.6934  -13.2667
            6   C8y C    24.8900  -13.9558
            7   C8x C    26.0795  -13.2667
            8   C8y C    26.0795  -11.8884
            9   N5x N    24.8900  -11.1993
            10  N1y N    22.5001  -11.1988
            11  N1y N    27.2734  -11.2003
            12  C1x C    22.4966   -9.7738
            13  C1x C    21.0088   -9.5330
            14  C1x C    20.3193  -10.7263
            15  C1x C    21.2408  -11.7511
            16  N1y N    24.8978  -15.3294
            17  C1x C    23.7050  -16.0200
            18  C1x C    23.7067  -17.3983
            19  N1y N    24.9012  -18.0859
            20  C1x C    26.0939  -17.3952
            21  C1x C    26.1387  -16.0170
            22  C1b C    24.9029  -19.4642
            23  C5a C    23.7102  -20.1549
            24  O5a O    22.5157  -19.4671
            25  C1a C    26.0901  -21.5303
            26  C1y C    22.5100  -23.5968
            27  C1z C    22.5100  -22.2185
            28  C1x C    21.3164  -21.5294
            29  C2x C    20.1229  -22.2185
            30  C1y C    21.3164  -24.2859
            31  C2y C    20.1230  -23.5965
            32  C1x C    20.1222  -26.3530
            33  C1x C    21.3159  -25.6642
            34  C2y C    18.9288  -25.6633
            35  C1z C    18.9337  -24.2920
            36  C2x C    17.7484  -23.6022
            37  C2x C    16.5117  -24.2836
            38  C5x C    16.5534  -25.6551
            39  C2x C    17.7387  -26.3450
            40  O5x O    15.3573  -26.3400
            41  C1a C    18.9251  -22.9077
            42  C1a C    22.5031  -20.8403
            43  C1x C    28.5916  -11.6669
            44  C1x C    29.4509  -10.5616
            45  C1x C    28.6652   -9.4029
            46  C1x C    27.3204   -9.7920
            47  S4a S    31.5417  -19.3011
            48  O3c O    31.6048  -17.9053
            49  O3c O    31.6048  -20.6968
            50  O1d O    32.9375  -19.3011
            51  C1a C    30.1460  -19.2939
BOND        57
            1     2   3 1
            2     3  27 1
            3    26   1 1
            4     2  25 1 #Down
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    26  27 1
            10   27  28 1
            11   28  29 1
            12   29  31 2
            13   30  26 1
            14   15  10 1
            15    4   5 2
            16    5   6 1
            17    6   7 2
            18    7   8 1
            19   30  31 1
            20   31  35 1
            21   34  32 1
            22   32  33 1
            23   33  30 1
            24    8   9 2
            25    9   4 1
            26   16  17 1
            27   17  18 1
            28   18  19 1
            29   19  20 1
            30   34  35 1
            31   35  36 1
            32   36  37 2
            33   37  38 1
            34   38  39 1
            35   39  34 2
            36   20  21 1
            37   38  40 2
            38   21  16 1
            39   35  41 1 #Up
            40    6  16 1
            41   27  42 1 #Up
            42   19  22 1
            43    4  10 1
            44   22  23 1
            45    3  23 1 #Up
            46   23  24 2
            47    8  11 1
            48    1   2 1
            49   11  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   11  46 1
            54   47  48 2
            55   47  49 2
            56   47  50 1
            57   47  51 1


entry: D01931
name: --- - Titanium dioxide (USP) - Titanium oxide (JP15) - Anthelios 20 (TN)
formula: TiO2
activity: Protectant [topical]
remark: Therapeutic category: 2790
comment: Component of Presun 21 block (TN)
kcf:
ATOM        3
            1   Z   Ti   24.8861  -17.8974
            2   O0  O    26.2861  -17.8974
            3   O0  O    23.4861  -17.8974
BOND        2
            1     1   2 2
            2     1   3 2


entry: D01932
name: --- - Transfluthrin (JAN)
formula: C15H12Cl2F4O2
remark: Therapeutic category: 7340
kcf:
ATOM        23
            1   C8y C    26.8258  -15.0245
            2   C8y C    28.0361  -15.7251
            3   C8y C    29.2947  -15.0274
            4   C8x C    29.2963  -13.6289
            5   C8y C    28.0395  -12.9282
            6   C8y C    26.8275  -13.6260
            7   C1y C    20.5833  -15.0245
            8   C1y C    21.9847  -15.0245
            9   C1z C    21.2770  -13.8070
            10  C2b C    19.3717  -15.7285
            11  C2c C    18.1562  -15.0315
            12  X   Cl   16.9445  -15.7354
            13  X   Cl   18.1520  -13.6301
            14  C1a C    20.2790  -12.8092
            15  C1a C    22.2212  -12.8558
            16  C7a C    23.1950  -15.7251
            17  O7a O    24.4052  -15.0245
            18  C1b C    25.6154  -15.7251
            19  X   F    28.0411  -11.5268
            20  X   F    25.6146  -12.9240
            21  X   F    28.0344  -17.1265
            22  X   F    30.4608  -15.7295
            23  O7a O    23.1950  -17.1265
BOND        24
            1     5   6 2
            2    11  12 1
            3     6   1 1
            4    11  13 1
            5     9  14 1
            6     1   2 2
            7     9  15 1
            8     2   3 1
            9     8  16 1 #Down
            10    7   8 1
            11   16  17 1
            12   17  18 1
            13   18   1 1
            14    5  19 1
            15    3   4 2
            16    6  20 1
            17    7  10 1 #Up
            18    2  21 1
            19    4   5 1
            20    3  22 1
            21   10  11 2
            22   16  23 2
            23    9   7 1
            24    8   9 1


entry: D01933
name: --- - Vatanidipine hydrochloride (JAN) - Calbren (TN) - AE 0047
formula: C41H42N4O6. 2HCl
remark: Therapeutic category: 2149
kcf:
ATOM        53
            1   X   Cl   34.3000  -15.2600
            2   X   Cl   34.3000  -17.4300
            3   C8y C    24.5000  -14.7700
            4   N1y N    25.6900  -15.4700
            5   C1x C    26.8800  -14.7700
            6   C1x C    28.0700  -15.4700
            7   N1y N    28.0700  -16.8700
            8   C1x C    26.8800  -17.5700
            9   C1x C    25.6900  -16.8700
            10  C1c C    29.2600  -17.5700
            11  C8y C    30.5200  -16.8700
            12  C8y C    29.2600  -18.9700
            13  C8x C    30.5200  -19.6700
            14  C8x C    30.5200  -21.0700
            15  C8x C    29.2600  -21.7700
            16  C8x C    28.0700  -21.0700
            17  C8x C    28.0700  -19.6700
            18  C8x C    30.5200  -15.4700
            19  C8x C    31.7100  -14.7700
            20  C8x C    32.9000  -15.4700
            21  C8x C    32.9000  -16.8700
            22  C8x C    31.7100  -17.5700
            23  C8x C    23.2400  -15.4700
            24  C8x C    22.0500  -14.7700
            25  C8y C    22.0500  -13.3700
            26  C8x C    23.2400  -12.6700
            27  C8x C    24.5000  -13.3700
            28  C1b C    20.8600  -12.6700
            29  C1b C    19.6000  -13.3700
            30  O7a O    18.4100  -12.6700
            31  C7a C    17.2200  -13.3700
            32  C2y C    15.9600  -12.6700
            33  O7a O    17.2200  -14.7700
            34  C1y C    14.7700  -13.3700
            35  C2y C    13.5800  -12.6700
            36  C2y C    13.5800  -11.2700
            37  N1x N    14.7700  -10.5700
            38  C2y C    15.9600  -11.2700
            39  C8y C    14.7700  -14.7700
            40  C8x C    15.9600  -15.4700
            41  C8y C    15.9600  -16.8700
            42  C8x C    14.7700  -17.5700
            43  C8x C    13.5800  -16.8700
            44  C8x C    13.5800  -15.4700
            45  C1a C    17.2200  -10.5700
            46  C1a C    12.3200  -10.5700
            47  N2b N    17.2200  -17.5700 #+
            48  O3a O    18.4100  -16.8700
            49  O0  O    17.2200  -18.9700 #-
            50  C7a C    12.3200  -13.3700
            51  O7a O    11.1300  -12.6700
            52  C1a C     9.9400  -13.3700
            53  O7a O    12.3200  -14.7700
BOND        56
            1     8   9 1
            2     9   4 1
            3     7  10 1
            4    10  11 1
            5    10  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  12 1
            12   11  18 2
            13   18  19 1
            14   19  20 2
            15   20  21 1
            16   21  22 2
            17   22  11 1
            18    3   4 1
            19    4   5 1
            20    5   6 1
            21    6   7 1
            22    7   8 1
            23    3  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28    3  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 2
            35   32  34 1
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 1
            40   32  38 2
            41   34  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   39  44 1
            48   38  45 1
            49   36  46 1
            50   41  47 1
            51   47  48 2
            52   47  49 1
            53   35  50 1
            54   50  51 1
            55   51  52 1
            56   50  53 2


entry: D01934
name: --- - Colestimide (JAN) - Colestilan - Cholebine (TN)
formula: (C4H6N2. C3H5ClO)n
remark: Therapeutic category: 2189
comment: polymer anion exchange resin
kcf:
ATOM        11
            1   C8x C     9.5200  -10.0800
            2   N5x N    10.9200  -10.0800
            3   C8y C    11.3526   -8.7485
            4   N4x N    10.2200   -7.9256
            5   C8x C     9.0874   -8.7485
            6   C1a C    12.6722   -8.3197
            7   C1x C    15.6971   -9.2489
            8   C1y C    17.1021   -9.2489
            9   O2x O    16.3960   -8.0408
            10  C1b C    18.2959   -9.9340
            11  X   Cl   19.4844   -9.2435
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     7   8 1
            8     8   9 1
            9     9   7 1
            10    8  10 1
            11   10  11 1


entry: D01935
name: --- - Vinorelbine ditartrate (JAN) - Vinorelbine tartrate (USP) - Navelbine (TN) - KW 2307
formula: C45H54N4O8. (C4H6O6)2
activity: Antineoplastic
remark: Therapeutic category: 4240
kcf:
ATOM        77
            1   O6a O    21.2046  -10.0318
            2   C6a C    22.4151   -9.3310
            3   C1c C    23.6256  -10.0318
            4   C1c C    24.8360   -9.3310
            5   C6a C    26.0465  -10.0318
            6   O6a O    27.2570   -9.3310
            7   O6a O    22.4151   -7.9294
            8   O1a O    23.6256  -11.4334
            9   O1a O    24.8360   -7.9294
            10  O6a O    26.0465  -11.4334
            11  C1z C     7.4200  -11.4800
            12  C8y C     6.3000  -10.7100
            13  C1x C     8.6800  -10.7100
            14  C7a C     7.0700  -12.7400
            15  C8y C     6.3000   -9.3100
            16  N4x N     5.1800  -11.3400
            17  C1y C     8.6800   -9.4500
            18  O7a O     5.6000  -13.2300
            19  O7a O     7.9100  -13.7900
            20  C8y C     3.9900   -9.3100
            21  C8y C     3.9900  -10.7100
            22  C1x C     7.5600   -8.8200
            23  C1a C     4.7600  -14.6300
            24  C8x C     2.8000   -8.6800
            25  C8x C     2.8000  -11.3400
            26  N1y N     7.5600   -7.5600
            27  C8x C     1.7500   -9.3100
            28  C8x C     1.7500  -10.7100
            29  C1x C     8.6800   -6.7900
            30  C2y C     9.8000   -7.4200
            31  C2x C     9.8000   -8.6100
            32  C1b C    11.0600   -6.7200
            33  C1a C    12.2500   -7.4200
            34  C1x C     6.3000   -7.9100
            35  C1z C    14.9800  -13.6500
            36  C1y C    16.1000  -12.9500
            37  C1y C    14.9800  -14.9100
            38  C1x C    14.1400  -12.5300
            39  C1z C    17.2200  -13.6500
            40  N1y N    16.1000  -11.6200
            41  C1z C    16.1000  -15.6100
            42  N1y N    13.8600  -15.6100
            43  C8y C    12.7400  -14.9100
            44  C1x C    14.7700  -11.6200
            45  C1y C    17.2200  -14.9100
            46  C2x C    18.4100  -12.9500
            47  C1b C    18.3400  -14.2800
            48  C1x C    17.2200  -10.9900
            49  C7a C    17.0100  -16.7300
            50  O1a O    15.6100  -17.5000
            51  C1a C    13.8600  -16.9400
            52  O7a O    20.5800  -16.2400
            53  C2x C    18.4100  -11.6200
            54  C1a C    19.4600  -13.6500
            55  O7a O    17.0100  -18.0600
            56  O7a O    18.3400  -16.2400
            57  C1a C    18.2000  -18.7600
            58  C1a C    23.0300  -16.2400
            59  C7a C    21.7700  -15.5400
            60  O7a O    21.7700  -14.1400
            61  C8y C    12.7400  -13.6500
            62  C8x C    11.6200  -13.0200
            63  C8x C    11.6200  -15.6100
            64  C8y C    10.5000  -13.6500
            65  C8y C    10.5000  -14.9800
            66  O2a O     9.3800  -15.6100
            67  C1a C     8.2600  -14.9800
            68  O6a O    21.2046  -10.0318
            69  C6a C    22.4151   -9.3310
            70  C1c C    23.6256  -10.0318
            71  C1c C    24.8360   -9.3310
            72  C6a C    26.0465  -10.0318
            73  O6a O    27.2570   -9.3310
            74  O6a O    26.0465  -11.4334
            75  O1a O    24.8360   -7.9294
            76  O1a O    23.6256  -11.4334
            77  O6a O    22.4151   -7.9294
BOND        83
            1    11  12 1
            2    11  13 1
            3    11  14 1 #Up
            4    12  15 2
            5    12  16 1
            6    13  17 1
            7    14  18 1
            8    14  19 2
            9    15  20 1
            10   16  21 1
            11   17  22 1
            12   17  31 1
            13   18  23 1
            14   20  24 1
            15   21  25 1
            16   26  22 1
            17   24  27 2
            18   25  28 2
            19   26  29 1
            20   20  21 2
            21   30  29 1
            22   27  28 1
            23   30  31 2
            24   30  32 1
            25   32  33 1
            26   15  34 1
            27   26  34 1 #Up
            28   35  36 1
            29   35  37 1
            30   35  38 1 #Up
            31   36  39 1
            32   36  40 1
            33   37  41 1
            34   37  42 1
            35   38  44 1
            36   39  45 1
            37   39  46 1
            38   39  47 1 #Down
            39   40  48 1
            40   41  49 1 #Down
            41   41  50 1 #Up
            42   42  51 1
            43   45  52 1 #Up
            44   46  53 2
            45   47  54 1
            46   49  55 1
            47   40  44 1
            48   41  45 1
            49   42  43 1
            50   48  53 1
            51   49  56 2
            52   55  57 1
            53   58  59 1
            54   52  59 1
            55   59  60 2
            56   61  62 1
            57   43  63 1
            58   62  64 2
            59   63  65 2
            60   65  66 1
            61   66  67 1
            62   64  65 1
            63   61  35 1
            64   61  43 2
            65   11  64 1 #Down
            66    1   2 1
            67    2   3 1
            68    3   4 1
            69    4   5 1
            70    5   6 1
            71    2   7 2
            72    3   8 1 #Up
            73    4   9 1 #Up
            74    5  10 2
            75   68  69 1
            76   69  70 1
            77   70  71 1
            78   71  72 1
            79   72  73 1
            80   69  77 2
            81   70  76 1 #Up
            82   71  75 1 #Up
            83   72  74 2


entry: D01936
name: --- - Gallium citrate (67Ga) injection (JP15) - Gallium citrate Ga 67 (USP) - Neoscan (TN)
formula: C6H5O7. Ga
activity: Diagnostic aid [radiopaque medium]; Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        14
            1   C1d C    20.8955  -14.7290
            2   C1b C    19.6842  -15.4252
            3   C1b C    22.1067  -15.4193
            4   C6a C    21.5859  -13.5118
            5   O1a O    20.1873  -13.5118
            6   C6a C    18.4787  -14.7348
            7   C6a C    22.0950  -16.8179
            8   O0  O    20.8778  -12.2947 #-
            9   O6a O    22.9903  -13.5118
            10  O0  O    17.2676  -15.4369 #-
            11  O6a O    18.4670  -13.3363
            12  O0  O    23.3063  -17.5201 #-
            13  O6a O    20.8778  -17.5141
            14  Z   Ga   25.7980  -13.5257 #3+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2


entry: D01937
name: --- - Zanamivir hydrate (JAN) - Relenza (TN)
formula: C12H20N4O7. xH2O
activity: Antiviral; Inhibitor [influenzavirus neuraminidase]
remark: Therapeutic category: 6250
kcf:
ATOM        24
            1   C2x C    23.0865  -17.1533
            2   C1y C    23.0865  -18.5372
            3   C1y C    24.2889  -19.2325
            4   C1y C    25.4771  -18.5372
            5   O2x O    25.4771  -17.1533
            6   C2y C    24.2889  -16.4648
            7   N1b N    21.8905  -19.2325
            8   C2c C    20.6943  -18.5372
            9   N1a N    19.4982  -19.2325
            10  N2a N    20.6943  -17.1533
            11  C6a C    24.2904  -15.0809
            12  O6a O    25.4838  -14.3870
            13  O6a O    23.0918  -14.3841
            14  N1b N    24.2904  -21.0312
            15  C5a C    23.0918  -21.7212
            16  C1a C    23.0937  -23.1051
            17  C1c C    26.6679  -19.2255
            18  C1c C    27.8640  -18.5302
            19  C1b C    29.0601  -19.2184
            20  O1a O    30.2563  -18.5231
            21  O1a O    27.8609  -17.1463
            22  O1a O    26.6696  -20.6094
            23  O5a O    21.8918  -21.0342
            24  O0  O    31.5700  -21.7700
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1


entry: D01938
name: --- - Zinc pyrithione (JAN) - Pyrithione zinc (USAN) - Sebulon shampoo (TN)
formula: (C5H5NOS)2. Zn
activity: Antibacterial; Antifungal; Antiseborrheic
remark: Same as: C13427
kcf:
ATOM        17
            1   C8x C    20.5235  -17.7160
            2   C8x C    20.5235  -19.1145
            3   C8x C    21.7346  -19.8138
            4   N4y N    22.9458  -19.1145
            5   C8y C    22.9458  -17.7160
            6   C8x C    21.7346  -17.0167
            7   O0  O    24.1583  -19.8145 #-
            8   S0  S    24.1583  -17.0159
            9   Z   Zn   27.3000  -18.4100 #2+
            10  C8x C    20.5235  -17.7160
            11  C8x C    20.5235  -19.1145
            12  C8x C    21.7346  -19.8138
            13  N4y N    22.9458  -19.1145
            14  C8y C    22.9458  -17.7160
            15  C8x C    21.7346  -17.0167
            16  S0  S    24.1583  -17.0159
            17  O0  O    24.1583  -19.8145 #-
BOND        16
            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   8 2
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   10  15 1
            15   13  17 1
            16   14  16 2


entry: D01939
name: --- - Ziprasidone hydrochloride hydrate (JAN) - Ziprasidone hydrochloride (USAN) - Geodon (TN)
formula: C21H21ClN4OS. H2O. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   X   Cl   31.8552  -16.3528
            2   O0  O    32.0673  -19.1818
            3   C8y C    16.1889  -14.5797
            4   C8y C    14.9309  -15.1854
            5   N1y N    17.3536  -15.2786
            6   N5x N    16.1889  -13.1821
            7   C8y C    13.9992  -14.1139
            8   C8x C    14.5117  -16.4899
            9   C1x C    17.3535  -16.6763
            10  C1x C    18.6115  -14.5797
            11  S2x S    14.6514  -12.9026
            12  C8x C    12.6015  -14.3934
            13  C8x C    13.1605  -16.7695
            14  C1x C    18.5649  -17.3751
            15  C1x C    19.7762  -15.2786
            16  C8x C    12.1822  -15.7911
            17  N1y N    19.7762  -16.6763
            18  C1b C    21.0342  -17.3286
            19  C1b C    22.1523  -16.6297
            20  C8y C    23.3636  -17.2820
            21  C8x C    24.5749  -16.6763
            22  C8y C    23.3636  -18.7262
            23  C8y C    25.7863  -17.3286
            24  C8x C    24.5749  -19.4251
            25  X   Cl   22.1523  -19.4251
            26  C8y C    25.7863  -18.7262
            27  C1x C    27.1374  -16.9092
            28  N1x N    27.0907  -19.1921
            29  C5x C    27.9294  -18.0274
            30  O5x O    29.3270  -18.0273
BOND        32
            1     3   4 1
            2     3   5 1
            3     3   6 2
            4     4   7 2
            5     4   8 1
            6     5   9 1
            7     5  10 1
            8     6  11 1
            9     7  12 1
            10    8  13 2
            11    9  14 1
            12   10  15 1
            13   12  16 2
            14   14  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 2
            19   20  22 1
            20   21  23 1
            21   22  24 2
            22   22  25 1
            23   23  26 2
            24   23  27 1
            25   26  28 1
            26   27  29 1
            27   29  30 2
            28    7  11 1
            29   13  16 1
            30   15  17 1
            31   24  26 1
            32   28  29 1


entry: D01941
name: --- - Poloxamer (NF) - Lutrol F (TN) - Poloxamer 188
formula: (C3H6O. C2H4O)n
remark: Therapeutic category: 3399
activity:
Pharmaceutic aid [ointment base]; Pharmaceutic aid [suppository base]; Pharmaceutic aid [surfactant]; Pharmaceutic aid [tablet binder and emulsifying agent]; Pharmaceutic aid [tablet coating agent]

kcf:
ATOM        7
            1   C1x C     6.4333   -8.8750
            2   C1y C     7.2583   -8.8750
            3   O2x O     6.8417   -8.1583
            4   C1a C     7.9734   -9.2864
            5   C1x C    10.3542   -8.8333
            6   C1x C    11.1792   -8.8333
            7   O2x O    10.7625   -8.1167
BOND        7
            1     3   2 1
            2     2   4 1
            3     1   2 1
            4     1   3 1
            5     5   6 1
            6     5   7 1
            7     7   6 1


entry: D01942
name: --- - Chlorobutanol (JP15/NF) - Chloretone (TN)
formula: C4H7Cl3O
activity: Pharmaceutic aid [antimicrobial agent]
remark: Therapeutic category: 7319
kcf:
ATOM        8
            1   X   Cl   18.9000  -15.1900
            2   C1d C    20.3000  -15.1900
            3   C1d C    21.7000  -15.1900
            4   C1a C    23.1000  -15.1900
            5   O1a O    21.7000  -13.7900
            6   C1a C    21.7000  -16.5900
            7   X   Cl   20.3000  -13.7900
            8   X   Cl   20.3000  -16.5900
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     3   6 1
            6     2   7 1
            7     2   8 1


entry: D01943
name: --- - Potassium canrenoate (JP15) - Canrenoate potassium (USAN) - Soldactone (TN)
formula: C22H29O4. K
activity: Aldosterone antagonist
remark: Therapeutic category: 2133
kcf:
ATOM        27
            1   C1x C    12.3998  -16.4177
            2   C5x C    12.3998  -17.7762
            3   C2x C    13.5763  -18.4554
            4   C2y C    14.7527  -17.7762
            5   C1z C    14.7527  -16.4177
            6   C1x C    13.5763  -15.7384
            7   C2x C    15.9292  -18.4554
            8   C2x C    17.1057  -17.7762
            9   C1y C    17.1057  -16.4177
            10  C1y C    15.9292  -15.7384
            11  C1y C    18.2822  -15.7384
            12  C1z C    18.2822  -14.3800
            13  C1x C    17.1057  -13.7007
            14  C1x C    15.9292  -14.3800
            15  C1x C    20.6351  -15.7384
            16  C1x C    20.6351  -14.3800
            17  C1z C    19.4587  -13.7007
            18  O1a O    19.4639  -12.3422
            19  C1b C    20.6412  -13.0215
            20  C1b C    21.9997  -13.0215
            21  C6a C    22.6910  -11.8239
            22  O0  O    24.0748  -11.8237 #-
            23  O6a O    21.9819  -10.5959
            24  C1a C    18.2834  -12.9821
            25  C1a C    14.7338  -15.0371
            26  O5x O    11.1783  -18.4813
            27  Z   K    26.0167  -11.9000 #+
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     4   7 1
            8     7   8 2
            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   17  18 1 #Up
            22   17  19 1 #Down
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   12  24 1 #Up
            28    5  25 1 #Up
            29    2  26 2


entry: D01944
name: --- - Cinepazide maleate (JAN)
formula: C22H31N3O5. C4H4O4
remark: Therapeutic category: 2190
kcf:
ATOM        38
            1   C8y C    18.2942  -17.8530
            2   C8y C    18.2942  -19.2527
            3   C8x C    19.5065  -19.9527
            4   C8y C    20.7187  -19.2527
            5   C8x C    20.7187  -17.8530
            6   C8y C    19.5065  -17.1531
            7   O2a O    19.5065  -15.7533
            8   O2a O    17.0821  -17.1531
            9   O2a O    17.0821  -19.9527
            10  C2b C    21.9310  -19.9527
            11  C2b C    23.1432  -19.2527
            12  C5a C    24.3554  -19.9527
            13  N1y N    25.5677  -19.2527
            14  C1x C    25.5677  -17.8530
            15  C1x C    26.7799  -19.9527
            16  C1x C    27.9922  -19.2527
            17  N1y N    27.9922  -17.8530
            18  C1x C    26.7799  -17.1531
            19  O5a O    30.4166  -19.2527
            20  C5a C    30.4166  -17.8530
            21  C1b C    29.2044  -17.1531
            22  N1y N    31.6288  -17.1531
            23  O5a O    24.3554  -21.3524
            24  C1a C    15.8832  -19.2607
            25  C1a C    17.0821  -15.7520
            26  C1a C    20.6927  -15.0682
            27  C1x C    31.6288  -15.7531
            28  C1x C    32.9603  -17.5857
            29  C1x C    33.7832  -16.4531
            30  C1x C    32.9603  -15.3205
            31  C6a C    32.6603  -21.5608
            32  C2b C    31.9848  -20.3952
            33  O6a O    32.0603  -22.8018
            34  O6a O    34.0118  -21.5545
            35  C2b C    30.3668  -20.4014
            36  C6a C    29.6973  -21.5730
            37  O6a O    28.3458  -21.5730
            38  O6a O    30.3793  -22.8079
BOND        39
            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     6   7 1
            8     1   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   19  20 2
            21   20  21 1
            22   17  21 1
            23   20  22 1
            24   12  23 2
            25    9  24 1
            26    8  25 1
            27    7  26 1
            28   22  27 1
            29   22  28 1
            30   28  29 1
            31   29  30 1
            32   27  30 1
            33   31  32 1
            34   31  33 1
            35   31  34 2
            36   32  35 2
            37   35  36 1
            38   36  37 1
            39   36  38 2


entry: D01945
name: --- - Lead acetate (JAN) - Lead acetate (TN)
formula: (C2H3O2)2. Pb
remark: Therapeutic category: 2644
kcf:
ATOM        9
            1   C6a C    29.1198  -15.3999
            2   O0  O    30.3323  -16.0999 #-
            3   C1a C    27.9074  -16.0999
            4   O6a O    29.1198  -13.9999
            5   C6a C    29.2600  -20.0666
            6   O0  O    30.4729  -20.7663 #-
            7   C1a C    28.0471  -20.7663
            8   O6a O    29.2600  -18.6671
            9   Z   Pb   32.8999  -17.7799 #2+
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 2


entry: D01946
name: --- - Oxitropium bromide (JAN) - Tersigan (TN)
formula: C19H26NO4. Br
remark: Therapeutic category: 2259
kcf:
ATOM        25
            1   C1y C    20.9410  -17.2628
            2   C1y C    20.3369  -18.2985
            3   C1y C    21.8039  -16.9610
            4   O2x O    19.4739  -17.2737
            5   C1y C    21.5450  -17.8239
            6   N2y N    20.8978  -15.9684 #+
            7   C1x C    23.2281  -16.9610
            8   C1x C    23.1850  -17.8239
            9   C1b C    19.6466  -15.3643
            10  C1y C    24.3931  -18.3849
            11  O7a O    25.3855  -19.1885
            12  C1a C    18.5840  -16.0872
            13  C7a C    26.7657  -19.1460
            14  O7a O    27.4794  -20.2969
            15  C1c C    27.4461  -17.8825
            16  C8y C    28.8565  -17.8631
            17  C1b C    26.7408  -16.6988
            18  O1a O    27.4337  -15.4599
            19  C8x C    29.5274  -19.1945
            20  C8x C    30.9686  -19.1512
            21  C8x C    31.6418  -17.9567
            22  C8x C    30.9710  -16.6953
            23  C8x C    29.5766  -16.7153
            24  C1a C    20.8978  -14.5684
            25  X   Br   19.4817  -13.7141 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11    2   4 1
            12    5   6 1
            13    8  10 1
            14    9  12 1
            15   11  13 1
            16   13  14 2
            17   13  15 1
            18   15  16 1 #Down
            19   15  17 1
            20   17  18 1
            21   16  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   16  23 1
            27    6  24 1


entry: D01947
name: --- - Glyceryl monostearate (JP15/NF)
formula: C21H42O4
activity: Pharmaceutic aid [emulsifying agent]
remark: Therapeutic category: 2669
kcf:
ATOM        25
            1   O7a O    25.4835  -15.8892
            2   C7a C    26.5430  -15.2775
            3   C1b C    27.7861  -15.8892
            4   C1b C    28.9679  -15.2775
            5   C1a C    30.7003  -15.8892
            6   O7a O    26.5430  -14.0542
            7   C1b C    24.2688  -15.1879
            8   C1c C    23.0715  -15.8793
            9   C1b C    21.8850  -15.1944
            10  O1a O    20.6933  -15.8826
            11  O1a O    23.0713  -17.2897
            12  C1b C    27.7861  -15.8892
            13  C1b C    28.9679  -15.2775
            14  C1b C    27.7861  -15.8892
            15  C1b C    28.9679  -15.2775
            16  C1b C    27.7861  -15.8892
            17  C1b C    28.9679  -15.2775
            18  C1b C    27.7861  -15.8892
            19  C1b C    28.9679  -15.2775
            20  C1b C    27.7861  -15.8892
            21  C1b C    28.9679  -15.2775
            22  C1b C    27.7861  -15.8892
            23  C1b C    28.9679  -15.2775
            24  C1b C    27.7861  -15.8892
            25  C1b C    28.9679  -15.2775
BOND        24
            1     1   2 1
            2     2   6 2
            3     1   7 1
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7     8  11 1
            8     2   3 1
            9     3   4 1
            10    4  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  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25   5 1


entry: D01948
name: --- - Dexamethasone valerate (JAN) - Dexamethasone 17-valerate - Voalla ointment (TN) - DV-17
formula: C27H37FO6
remark: Therapeutic category: 2646
kcf:
ATOM        34
            1   C2x C    14.8604  -19.2419
            2   C5x C    14.8604  -20.6015
            3   C2x C    16.0379  -21.2814
            4   C2y C    17.2153  -20.6015
            5   C1z C    17.2153  -19.2419
            6   C2x C    16.0379  -18.5620
            7   C1x C    18.3928  -21.2814
            8   C1x C    19.5703  -20.6015
            9   C1y C    19.5703  -19.2419
            10  C1z C    18.3928  -18.5620
            11  C1y C    20.7478  -18.5620
            12  C1z C    20.7478  -17.2024
            13  C1x C    19.5703  -16.5225
            14  C1y C    18.3928  -17.2024
            15  C1x C    23.1028  -18.5620
            16  C1y C    23.1028  -17.2024
            17  C1z C    21.9253  -16.5225
            18  C5a C    21.9306  -14.8129
            19  C1b C    20.7531  -14.1331
            20  O1a O    19.5756  -14.7195
            21  O5a O    23.1236  -14.1271
            22  O7a O    23.1363  -15.8333
            23  C7a C    24.9581  -15.8333
            24  O7a O    25.6590  -17.0472
            25  C1b C    25.6590  -14.6193
            26  C1b C    27.0609  -14.6193
            27  C1b C    27.7612  -13.4063
            28  C1a C    29.1566  -13.4063
            29  C1a C    24.5273  -17.1841
            30  X   F    18.4084  -19.9867
            31  O5x O    13.6486  -21.3012
            32  C1a C    17.1938  -17.8381
            33  O1a O    17.1832  -16.5039
            34  C1a C    20.7438  -15.8762
BOND        37
            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   17  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   18  21 2
            25   17  22 1 #Down
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   16  29 1 #Down
            33   10  30 1 #Down
            34    2  31 2
            35    5  32 1 #Up
            36   14  33 1 #Up
            37   12  34 1 #Up


entry: D01949
name: --- - Cefaloglycin (JAN) - Cephaloglycin anhdyous - CEG
formula: C18H19N3O6S
activity: Antibacterial
remark: Same as: C13440 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        28
            1   C1y C    29.7938  -14.8853
            2   N1y N    29.7938  -16.2838
            3   C2y C    31.0049  -16.9829
            4   C2y C    32.2161  -16.2838
            5   C1x C    32.2161  -14.8853
            6   S2x S    31.0049  -14.1860
            7   C1y C    28.3952  -14.8853
            8   C5x C    28.3952  -16.2838
            9   N1b N    27.1841  -14.1860
            10  C5a C    25.9728  -14.8853
            11  O5a O    25.9728  -16.2838
            12  O5x O    27.1841  -16.9829
            13  C1c C    24.7617  -14.1860
            14  C1b C    33.4459  -16.9941
            15  C6a C    31.0049  -18.3813
            16  O6a O    29.7770  -19.0904
            17  O6a O    32.1991  -19.0709
            18  C8y C    23.5310  -14.8969
            19  C8x C    22.3214  -14.1985
            20  C8x C    21.1117  -14.8969
            21  C8x C    21.1117  -16.2937
            22  C8x C    22.3214  -16.9921
            23  C8x C    23.5310  -16.2937
            24  N1a N    24.7617  -12.7829
            25  O7a O    34.6620  -16.2922
            26  C7a C    35.8729  -16.9916
            27  C1a C    37.0528  -16.3106
            28  O7a O    35.8731  -18.4096
BOND        30
            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   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2


entry: D01950
name: --- - Dimethylaminoethyl reserpilinate dihydrochloride (JAN) - Paratensiol
formula: C26H35N3O5. 2HCl
remark: Same as: C13441 Therapeutic category: 2143
kcf:
ATOM        36
            1   C8y C    24.0800  -11.3400
            2   C8y C    24.0800  -12.7400
            3   C8x C    25.3400  -13.4400
            4   C8y C    26.5300  -12.7400
            5   C8y C    26.5300  -11.3400
            6   C8x C    25.3400  -10.6400
            7   N4x N    27.8600  -13.2300
            8   C8y C    28.7000  -12.0400
            9   C8y C    27.8600  -10.9200
            10  O2a O    22.8900  -10.6400
            11  C1a C    21.6300  -11.3400
            12  O2a O    22.8900  -13.4400
            13  C1a C    21.6300  -12.7400
            14  C1y C    30.0999  -12.0198
            15  C1x C    30.8263  -13.2369
            16  N1y N    30.7738  -10.8128
            17  C1x C    32.1999  -10.7929
            18  C1x C    30.0491   -9.5984
            19  C1x C    28.6303   -9.6190
            20  C1y C    32.1999  -13.2168
            21  C1y C    32.9111  -11.9859
            22  C2y C    32.9234  -14.4286
            23  C1y C    34.3000  -11.9664
            24  O2x O    35.0186  -13.1715
            25  C2x C    34.3363  -14.3927
            26  C7a C    32.2462  -15.6580
            27  O7a O    30.8700  -15.6860
            28  O7a O    32.9865  -16.8828
            29  C1a C    34.9813  -10.7470
            30  C1b C    30.1973  -16.9078
            31  C1b C    28.7700  -16.9362
            32  N1c N    28.0927  -18.1652
            33  C1a C    26.6700  -18.1930
            34  C1a C    28.8259  -19.3784
            35  X   Cl   23.5200  -16.0300
            36  X   Cl   23.5200  -16.0300
BOND        38
            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    5   9 1
            11    1  10 1
            12   10  11 1
            13    2  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   19   9 1
            22   15  20 1
            23   17  21 1
            24   20  22 1
            25   21  23 1
            26   21  20 1
            27   23  24 1
            28   24  25 1
            29   22  25 2
            30   22  26 1
            31   26  27 1
            32   26  28 2
            33   23  29 1 #Down
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   32  34 1


entry: D01951
name: --- - Todralazine hydrochloride
formula: C11H12N4O2. HCl
remark: Therapeutic category: 2142
kcf:
ATOM        18
            1   C8x C    18.8067  -12.1333
            2   C8x C    18.8067  -13.5333
            3   C8x C    20.0191  -14.2333
            4   C8y C    21.2315  -13.5333
            5   C8y C    21.2315  -12.1333
            6   C8x C    20.0191  -11.4333
            7   C8x C    22.4440  -14.2333
            8   N5x N    23.6564  -13.5333
            9   N5x N    23.6564  -12.1333
            10  C8y C    22.4440  -11.4333
            11  N1b N    22.4440  -10.0333
            12  N1b N    23.6591   -9.3333
            13  C7a C    24.8715  -10.0333
            14  O7a O    26.0840   -9.3333
            15  C1b C    27.2964  -10.0333
            16  C1a C    28.5088   -9.3333
            17  O7a O    24.8715  -11.4333
            18  X   Cl   30.0533  -11.9000
BOND        18
            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    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2


entry: D01952
name: --- - l-Methylephedrine hydrochloride (JAN) - Methy-F (TN)
formula: C11H18NO. Cl
remark: Therapeutic category: 2221
kcf:
ATOM        14
            1   C8x C    20.3919  -19.0389
            2   C8x C    20.3919  -20.4387
            3   C8x C    21.6042  -21.1387
            4   C8x C    22.8166  -20.4387
            5   C8y C    22.8166  -19.0389
            6   C8x C    21.6042  -18.3389
            7   C1c C    24.0307  -18.3389
            8   C1c C    25.2430  -19.0389
            9   N1c N    26.4554  -18.3389 #+
            10  C1a C    27.6677  -19.3189
            11  C1a C    25.2430  -20.4387
            12  O1a O    24.0312  -16.9390
            13  C1a C    26.4554  -16.9390
            14  X   Cl   31.0310  -19.2255 #-
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Up
            12    7  12 1 #Up
            13    9  13 1


entry: D01953
name: --- - Estradiol benzoate (JP15) - Ovahormon (TN)
formula: C25H28O3
remark: Therapeutic category: 2473
comment: Component of EP Hormon (TN), Lutes (TN)
kcf:
ATOM        28
            1   C8x C    26.6000  -16.3100
            2   C8y C    26.6000  -17.7100
            3   C8x C    27.7900  -18.4100
            4   C8y C    29.0500  -17.7100
            5   C8y C    29.0500  -16.3100
            6   C8x C    27.7900  -15.6100
            7   C1x C    30.2400  -18.4100
            8   C1x C    31.4300  -17.7100
            9   C1y C    31.4300  -16.3100
            10  C1y C    30.2400  -15.6100
            11  C1y C    32.6900  -15.6100
            12  C1z C    32.6900  -14.2100
            13  C1x C    31.4300  -13.5100
            14  C1x C    30.2400  -14.2100
            15  C1x C    34.0200  -16.0300
            16  C1x C    34.7900  -14.9100
            17  C1y C    34.0200  -13.7900
            18  O7a O    25.4100  -18.4100
            19  C1a C    32.6900  -12.8100
            20  O1a O    34.4400  -12.4600
            21  C7a C    24.1919  -17.7199
            22  C8y C    23.0105  -18.4150
            23  O7a O    24.2502  -16.3106
            24  C8x C    21.8051  -17.7320
            25  C8x C    20.5984  -18.4418
            26  C8x C    20.6097  -19.8418
            27  C8x C    21.8151  -20.5247
            28  C8x C    23.0218  -19.8149
BOND        32
            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   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   22  28 1


entry: D01954
name: --- - Sulfaphenazole (JAN/USAN) - Sulfabid (TN)
formula: C15H14N4O2S
remark: Therapeutic category: 6219
kcf:
ATOM        22
            1   C8x C    22.2505  -15.9529
            2   C8y C    22.2505  -17.3548
            3   C8x C    23.4645  -18.0558
            4   C8x C    24.6786  -17.3548
            5   C8y C    24.6786  -15.9529
            6   C8x C    23.4645  -15.2520
            7   S4a S    25.8945  -15.2520
            8   N1b N    27.1086  -15.9529
            9   C8y C    28.3226  -15.2520
            10  N4y N    29.6056  -15.8232
            11  N5x N    30.5453  -14.7795
            12  C8x C    29.8432  -13.5633
            13  C8x C    28.4694  -13.8553
            14  C8y C    29.8939  -17.1806
            15  C8x C    28.8695  -18.1028
            16  C8x C    29.1609  -19.4741
            17  C8x C    30.4942  -19.9074
            18  C8x C    31.5186  -18.9851
            19  C8x C    31.2272  -17.6139
            20  O3c O    27.1104  -14.5510
            21  O3c O    24.6804  -14.5510
            22  N1a N    21.0363  -18.0558
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 2
            23    7  21 2
            24    2  22 1


entry: D01955
name: --- - Aclatonium napadisilate (JAN) - Abovis (TN)
formula: (C10H20NO4)2. C10H6O6S2
remark: Therapeutic category: 1231
kcf:
ATOM        48
            1   C1a C     8.9564  -15.4844
            2   C7a C    10.1682  -14.7848
            3   O7a O    11.3801  -15.4844
            4   C1c C    12.5918  -14.7848
            5   C7a C    13.8036  -15.4844
            6   O7a O    15.0153  -14.7848
            7   C1b C    16.2271  -15.4844
            8   C1b C    17.4388  -14.7848
            9   N1d N    18.6506  -15.4844 #+
            10  C1a C    20.1424  -14.5748
            11  O7a O    10.1682  -13.3855
            12  C1a C    12.5918  -13.3855
            13  O7a O    13.8036  -16.8836
            14  C1a C    17.4460  -16.1840
            15  C1a C    19.8714  -16.1840
            16  C8y C    25.9172  -13.0383
            17  C8y C    25.9172  -14.4379
            18  C8y C    27.1294  -15.1378
            19  C8x C    28.3414  -14.4379
            20  C8x C    28.3414  -13.0383
            21  C8x C    27.1294  -12.3385
            22  C8x C    24.7051  -15.1378
            23  C8x C    24.7051  -16.5374
            24  C8x C    25.9172  -17.2372
            25  C8y C    27.1294  -16.5374
            26  S4a S    24.7051  -12.3385
            27  O0  O    23.4912  -11.6387 #-
            28  O3c O    25.4041  -11.1254
            29  O3c O    24.0044  -13.5515
            30  S4a S    28.3458  -17.2397
            31  O0  O    29.5591  -17.9410 #-
            32  O3c O    29.0458  -16.0280
            33  O3c O    27.6460  -18.4544
            34  C1a C     8.9564  -15.4844
            35  C7a C    10.1682  -14.7848
            36  O7a O    11.3801  -15.4844
            37  C1c C    12.5918  -14.7848
            38  C7a C    13.8036  -15.4844
            39  O7a O    15.0153  -14.7848
            40  C1b C    16.2271  -15.4844
            41  C1b C    17.4388  -14.7848
            42  N1d N    18.6506  -15.4844 #+
            43  C1a C    20.1424  -14.5748
            44  C1a C    17.4460  -16.1840
            45  C1a C    19.8714  -16.1840
            46  O7a O    13.8036  -16.8836
            47  C1a C    12.5918  -13.3855
            48  O7a O    10.1682  -13.3855
BOND        47
            1    16  17 2
            2    17  18 1
            3    18  19 2
            4    19  20 1
            5    20  21 2
            6    16  21 1
            7    17  22 1
            8    22  23 2
            9    23  24 1
            10   24  25 2
            11   18  25 1
            12   16  26 1
            13   26  27 1
            14   26  28 2
            15   26  29 2
            16   25  30 1
            17   30  31 1
            18   30  32 2
            19   30  33 2
            20    1   2 1
            21    2   3 1
            22    3   4 1
            23    4   5 1
            24    5   6 1
            25    6   7 1
            26    7   8 1
            27    8   9 1
            28    9  10 1
            29    2  11 2
            30    4  12 1
            31    5  13 2
            32    9  14 1
            33    9  15 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  43 1
            43   35  48 2
            44   37  47 1
            45   38  46 2
            46   42  44 1
            47   42  45 1


entry: D01956
name: --- - Sofalcone (JAN) - Solon (TN)
formula: C27H30O6
remark: Therapeutic category: 2329
kcf:
ATOM        33
            1   C8x C    22.1638  -19.5039
            2   C8y C    22.1638  -20.9036
            3   C8x C    23.3760  -21.6034
            4   C8x C    24.5883  -20.9036
            5   C8y C    24.5883  -19.5039
            6   C8x C    23.3760  -18.8040
            7   O2a O    20.9516  -21.6034
            8   C1b C    19.7395  -20.9036
            9   C2b C    18.5273  -21.6034
            10  C2c C    17.3151  -20.9036
            11  C1a C    16.1029  -21.6034
            12  C1a C    17.3151  -19.5039
            13  C2b C    25.8022  -18.8040
            14  C2b C    27.0144  -19.5039
            15  C5a C    28.2266  -18.8040
            16  C8y C    29.4388  -19.5039
            17  C8x C    29.4388  -20.9036
            18  C8x C    30.6509  -21.6034
            19  C8y C    31.8631  -20.9036
            20  C8x C    31.8631  -19.5039
            21  C8y C    30.6509  -18.8040
            22  O2a O    33.0807  -21.6034
            23  C1b C    34.2929  -20.9036
            24  C2b C    35.5050  -21.6034
            25  C2c C    36.7172  -20.9036
            26  C1a C    37.9294  -21.6034
            27  C1a C    36.7172  -19.5039
            28  O2a O    30.6586  -17.4043
            29  C1b C    31.8723  -16.7072
            30  C6a C    31.8755  -15.3074
            31  O6a O    33.0892  -14.6103
            32  O6a O    30.6585  -14.6012
            33  O5a O    28.2266  -17.4077
BOND        34
            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     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   25  27 1
            29   21  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   15  33 2


entry: D01957
name: --- - Bemegride (JAN) - Megibal (TN)
formula: C8H13NO2
remark: Therapeutic category: 1153
kcf:
ATOM        11
            1   N1x N    14.3500  -14.9800
            2   C5x C    14.3500  -16.3800
            3   C1x C    15.5624  -17.0800
            4   C1z C    16.7749  -16.3800
            5   C1x C    16.7749  -14.9800
            6   C5x C    15.5624  -14.2800
            7   O5x O    15.5624  -12.8802
            8   O5x O    13.1376  -17.0800
            9   C1a C    16.7749  -17.7800
            10  C1b C    18.1749  -16.3800
            11  C1a C    18.8810  -15.1568
BOND        11
            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     6   7 2
            8     2   8 2
            9     4   9 1
            10    4  10 1
            11   10  11 1


entry: D01958
name: --- - Indenolol hydrochloride (JP15) - Pulsan (TN)
formula: (C15H21NO2)2. 2HCl
remark: Therapeutic category: 2123
kcf:
ATOM        38
            1   C8x C     2.3333   -8.1200
            2   C8y C     2.3333   -9.5200
            3   C8y C     3.5467  -10.2200
            4   C8y C     4.7600   -9.5200
            5   C8x C     4.7600   -8.1200
            6   C8x C     3.5467   -7.4200
            7   C1x C     1.3067  -10.4533
            8   C2x C     1.8667  -11.7133
            9   C2x C     3.2667  -11.5733
            10  O2a O     5.9733  -10.2200
            11  C1b C     7.1867   -9.5200
            12  C1c C     8.4000  -10.2200
            13  C1b C     9.6133   -9.5200
            14  N1b N    10.8267  -10.2200
            15  O1a O     8.4000  -11.6200
            16  C1c C    12.0400   -9.5200
            17  C1a C    13.2533  -10.2200
            18  C1a C    12.0400   -8.1200
            19  X   Cl   16.3800   -9.8933
            20  C8x C    22.7733   -7.9333
            21  C8y C    22.7733   -9.3333
            22  C8y C    23.9867  -10.0333
            23  C8y C    25.2000   -9.3333
            24  C8x C    25.2000   -7.9333
            25  C8x C    23.9867   -7.2333
            26  C2x C    21.7467  -10.2667
            27  C2x C    22.3067  -11.5267
            28  C1x C    23.7067  -11.3867
            29  O2a O    26.4133  -10.0333
            30  C1b C    27.6267   -9.3333
            31  C1c C    28.8400  -10.0333
            32  C1b C    30.0533   -9.3333
            33  N1b N    31.2667  -10.0333
            34  O1a O    28.8400  -11.4333
            35  C1c C    32.4800   -9.3333
            36  C1a C    33.6933  -10.0333
            37  C1a C    32.4800   -7.9333
            38  X   Cl   36.4000   -9.4267
BOND        38
            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     7   8 1
            9     8   9 2
            10    3   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26   21  26 1
            27   26  27 2
            28   27  28 1
            29   22  28 1
            30   23  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   31  34 1 #Up
            36   33  35 1
            37   35  36 1
            38   35  37 1


entry: D01959
name: --- - Tannic acid (JP15/USP) - Tannic acid (TN)
formula: C76H52O46
activity: Astringent
remark: Therapeutic category: 2649
comment: Component of Zione (TN), Scopolia extract and tannic acid (TN)
kcf:
ATOM        122
            1   C1y C    25.0082  -16.0019
            2   C1y C    25.0082  -17.4014
            3   O2x O    26.2212  -18.1011
            4   C1y C    27.4340  -17.4014
            5   C1y C    27.4340  -16.0019
            6   C1y C    26.2212  -15.3021
            7   O7a O    28.6469  -15.3021
            8   C7a C    29.8598  -16.0019
            9   C8y C    31.0727  -15.3021
            10  C8x C    32.2855  -16.0019
            11  C8y C    33.4985  -15.3021
            12  C8y C    33.4985  -13.9027
            13  C8y C    32.2855  -13.2029
            14  C8x C    31.0727  -13.9027
            15  O7a O    34.7113  -16.0019
            16  C7a C    35.9242  -15.3021
            17  C8y C    37.1371  -16.0019
            18  O7a O    35.9242  -13.9027
            19  C8x C    37.1371  -17.4014
            20  C8y C    38.3500  -18.1011
            21  C8y C    39.5628  -17.4014
            22  C8y C    39.5628  -16.0019
            23  C8x C    38.3500  -15.3021
            24  O1a O    38.3500  -19.5006
            25  O1a O    40.7758  -18.1011
            26  O1a O    40.7758  -15.3021
            27  O1a O    34.7113  -13.2029
            28  O1a O    32.2855  -11.8034
            29  O7a O    29.8598  -17.4014
            30  O7a O    26.2212  -13.9027
            31  C7a C    27.4340  -13.2029
            32  C8y C    27.4340  -11.8034
            33  C8x C    28.6469  -11.1037
            34  C8y C    28.6469   -9.7042
            35  C8y C    27.4340   -9.0045
            36  C8y C    26.2212   -9.7042
            37  C8x C    26.2212  -11.1037
            38  O7a O    29.8598   -9.0045
            39  C7a C    29.8598   -7.6050
            40  C8y C    31.0727   -6.9052
            41  C8x C    32.2855   -7.6050
            42  C8y C    33.4985   -6.9052
            43  C8y C    33.4985   -5.5058
            44  C8y C    32.2855   -4.8060
            45  C8x C    31.0727   -5.5058
            46  O1a O    34.7113   -4.8060
            47  O1a O    32.2855   -3.4065
            48  O1a O    34.7113   -7.6050
            49  O7a O    28.6469   -6.9052
            50  O1a O    27.4340   -7.6050
            51  O1a O    25.0082   -9.0045
            52  O7a O    28.6469  -13.9027
            53  O7a O    23.7954  -15.3021
            54  C7a C    23.7954  -13.9027
            55  C8y C    22.5825  -13.2029
            56  C8x C    22.5825  -11.8034
            57  C8y C    21.3695  -11.1037
            58  C8y C    20.1567  -11.8034
            59  C8y C    20.1567  -13.2029
            60  C8x C    21.3695  -13.9027
            61  O7a O    25.0082  -13.2029
            62  O1a O    18.9438  -13.9027
            63  O1a O    18.9438  -11.1037
            64  O7a O    21.3695   -9.7042
            65  C7a C    20.1567   -9.0045
            66  C8y C    20.1567   -7.6050
            67  C8x C    21.3695   -6.9052
            68  C8y C    21.3695   -5.5058
            69  C8y C    20.1567   -4.8060
            70  C8y C    18.9438   -5.5058
            71  C8x C    18.9438   -6.9052
            72  O7a O    18.9438   -9.7042
            73  O1a O    20.1567   -3.4065
            74  O1a O    22.5825   -4.8060
            75  O1a O    17.7309   -4.8060
            76  O7a O    23.7954  -18.1011
            77  C7a C    22.5825  -17.4014
            78  C8y C    21.3695  -18.1011
            79  C8x C    20.1567  -17.4014
            80  C8y C    18.9438  -18.1011
            81  C8y C    18.9438  -19.5006
            82  C8y C    20.1567  -20.2003
            83  C8x C    21.3695  -19.5006
            84  O7a O    17.7309  -17.4014
            85  C7a C    16.5180  -18.1011
            86  C8y C    15.3052  -17.4014
            87  C8x C    15.3052  -16.0019
            88  C8y C    14.0922  -15.3021
            89  C8y C    12.8794  -16.0019
            90  C8y C    12.8794  -17.4014
            91  C8x C    14.0922  -18.1011
            92  O1a O    17.7309  -20.2003
            93  O1a O    20.1567  -21.5998
            94  O7a O    22.5825  -16.0019
            95  O7a O    16.5180  -19.5006
            96  O1a O    11.6665  -15.3021
            97  O1a O    14.0922  -13.9027
            98  O1a O    11.6665  -18.1011
            99  C1b C    28.6469  -18.1011
            100 O7a O    28.6469  -19.5006
            101 C7a C    27.4340  -20.2003
            102 C8y C    27.4340  -21.5998
            103 O7a O    26.2212  -19.5006
            104 C8x C    26.2212  -22.2996
            105 C8y C    26.2212  -23.6990
            106 C8y C    27.4340  -24.3988
            107 C8y C    28.6469  -23.6990
            108 C8x C    28.6469  -22.2996
            109 O7a O    25.0082  -24.3988
            110 C7a C    25.0082  -25.7983
            111 C8y C    23.7954  -26.4980
            112 C8x C    22.5825  -25.7983
            113 C8y C    21.3695  -26.4980
            114 C8y C    21.3695  -27.8975
            115 C8y C    22.5825  -28.5972
            116 C8x C    23.7954  -27.8975
            117 O1a O    20.1567  -28.5972
            118 O1a O    22.5825  -29.9967
            119 O1a O    20.1567  -25.7983
            120 O7a O    26.2212  -26.4980
            121 O1a O    27.4340  -25.7983
            122 O1a O    29.8598  -24.3988
BOND        132
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   20  24 1
            27   21  25 1
            28   22  26 1
            29   12  27 1
            30   13  28 1
            31    8  29 2
            32    6  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   43  46 1
            51   44  47 1
            52   42  48 1
            53   39  49 2
            54   35  50 1
            55   36  51 1
            56   31  52 2
            57    1  53 1
            58   53  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   54  61 2
            67   59  62 1
            68   58  63 1
            69   57  64 1
            70   64  65 1
            71   65  66 1
            72   66  67 2
            73   67  68 1
            74   68  69 2
            75   69  70 1
            76   70  71 2
            77   66  71 1
            78   65  72 2
            79   69  73 1
            80   68  74 1
            81   70  75 1
            82    2  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 1
            93   85  86 1
            94   86  87 2
            95   87  88 1
            96   88  89 2
            97   89  90 1
            98   90  91 2
            99   86  91 1
            100  81  92 1
            101  82  93 1
            102  77  94 2
            103  85  95 2
            104  89  96 1
            105  88  97 1
            106  90  98 1
            107   4  99 1
            108  99 100 1
            109 100 101 1
            110 101 102 1
            111 101 103 2
            112 102 104 2
            113 104 105 1
            114 105 106 2
            115 106 107 1
            116 107 108 2
            117 102 108 1
            118 105 109 1
            119 109 110 1
            120 110 111 1
            121 111 112 2
            122 112 113 1
            123 113 114 2
            124 114 115 1
            125 115 116 2
            126 111 116 1
            127 114 117 1
            128 115 118 1
            129 113 119 1
            130 110 120 2
            131 106 121 1
            132 107 122 1


entry: D01960
name: --- - Cresol (JP15/NF) - Cresol solution (JP15) - Saponated cresol solution (JP15)
formula: C6H3O(R1)(R2)(R3)
activity: Disinfectant
remark: Therapeutic category: 2616 7325
comment:
Component of Formalin cresol (TN), Neotriozinc (TN), Palpack V (TN) o-Cresol (R1 = -CH3, R2 = -H, R3 = -H) [CPD:C01542] m-Cresol (R1 = -H, R2 = -CH3, R3 = -H) [CPD:C01467] [DR:D04951] p-Cresol (R1 = -H, R2 = -H, R3 = -CH3) [CPD:C01468]

kcf:
ATOM        10
            1   C8x C    14.4892  -18.6888
            2   C8x C    14.4892  -20.0887
            3   C8y C    15.7015  -20.7886
            4   C8y C    16.9140  -20.0887
            5   C8y C    16.9140  -18.6888
            6   C8y C    15.7015  -17.9889
            7   O1a O    15.7015  -16.5890
            8   Z   R#   18.1277  -17.9881
            9   Z   R#   18.1463  -20.8005
            10  Z   R#   15.7014  -22.1898
BOND        10
            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     6   7 1
            8     5   8 1
            9     4   9 1
            10    3  10 1


entry: D01961
name: --- - Cefmatilen hydrochloride hydrate (JAN)
formula: C15H14N8O5S4. H2O. HCl
remark: Therapeutic category: 6132
kcf:
ATOM        34
            1   X   Cl   21.2828  -19.0366
            2   O0  O    25.1091  -19.0366
            3   C1y C    27.3066  -15.2725
            4   N1y N    27.3066  -16.6674
            5   C2y C    28.5148  -17.3647
            6   C2y C    29.7227  -16.6674
            7   C1x C    29.7227  -15.2725
            8   S2x S    28.5148  -14.5751
            9   C1y C    25.9117  -15.2725
            10  C5x C    25.9117  -16.6674
            11  N1b N    24.7039  -14.5751
            12  C5a C    23.4958  -15.2725
            13  O5a O    23.4958  -16.6674
            14  O5x O    24.7039  -17.3647
            15  C2c C    22.2878  -14.5751
            16  S2a S    30.9492  -17.3759
            17  C8y C    21.0605  -15.2841
            18  C8x C    19.9255  -14.4503
            19  S2x S    18.7769  -15.2706
            20  C8y C    19.2022  -16.6865
            21  N5x N    20.6135  -16.6279
            22  N2b N    22.2877  -13.1588
            23  O1b O    21.0708  -12.4564
            24  C6a C    28.5148  -18.7763
            25  O6a O    29.7334  -19.4798
            26  O6a O    27.2977  -19.4790
            27  C1b C    32.1254  -16.6976
            28  S2a S    33.3310  -17.3944
            29  C8y C    34.5184  -16.7096
            30  C8x C    34.5184  -15.3061
            31  N4x N    35.8532  -17.1434
            32  N5x N    36.6781  -16.0078
            33  N5x N    35.8532  -14.8724
            34  N1a N    18.3952  -17.8194
BOND        35
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     3   9 1
            8     9  10 1
            9     4  10 1
            10    9  11 1 #Up
            11   11  12 1
            12   12  13 2
            13   10  14 2
            14   12  15 1
            15    6  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   17  21 1
            22   15  22 2
            23   22  23 1
            24    5  24 1
            25   24  25 1
            26   24  26 2
            27   16  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 2
            34   30  33 1
            35   20  34 1


entry: D01962
name: --- - Simetride (JAN)
formula: C28H38N2O6
remark: Therapeutic category: 1149
comment: Component of Kyorin AP2 (TN)
kcf:
ATOM        36
            1   C8x C    15.0931  -16.0732
            2   C8y C    15.0931  -17.4728
            3   C8x C    16.3051  -18.1726
            4   C8y C    17.5172  -17.4728
            5   C8y C    17.5172  -16.0732
            6   C8x C    16.3051  -15.3734
            7   O2a O    18.7311  -15.3734
            8   C1b C    19.9432  -16.0732
            9   C5a C    21.1552  -15.3734
            10  N1y N    22.3674  -16.0732
            11  C1x C    22.3674  -17.4728
            12  C1x C    23.5795  -18.1726
            13  N1y N    24.7915  -17.4728
            14  C1x C    24.7915  -16.0732
            15  C1x C    23.5795  -15.3734
            16  C5a C    26.0091  -18.1726
            17  C1b C    27.2211  -17.4728
            18  O2a O    28.4332  -18.1726
            19  C8y C    29.6453  -17.4728
            20  C8y C    30.8601  -18.1741
            21  C8x C    32.0721  -17.4743
            22  C8y C    32.0721  -16.0747
            23  C8x C    30.8574  -15.3734
            24  C8x C    29.6453  -16.0732
            25  O2a O    30.8601  -19.5722
            26  C1a C    29.6493  -20.2712
            27  C1b C    33.2870  -15.3734
            28  C1b C    34.4990  -16.0732
            29  C1a C    35.7111  -15.3734
            30  O2a O    18.7306  -18.1733
            31  C1a C    19.9441  -17.4728
            32  C1b C    13.8809  -18.1726
            33  C1b C    12.6689  -17.4728
            34  C1a C    11.4568  -18.1726
            35  O5a O    26.0104  -19.5722
            36  O5a O    21.1552  -13.9738
BOND        38
            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     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   28  29 1
            32    4  30 1
            33   30  31 1
            34    2  32 1
            35   32  33 1
            36   33  34 1
            37   16  35 2
            38    9  36 2


entry: D01963
name: --- - Ibufenac (JAN/USAN) - Dytransin (TN)
formula: C12H16O2
activity: Analgesic; Anti-inflammatory
remark: Therapeutic category: 1149
kcf:
ATOM        14
            1   C8x C    19.9955  -16.6590
            2   C8y C    19.9955  -18.0589
            3   C8x C    21.2078  -18.7589
            4   C8x C    22.4201  -18.0589
            5   C8y C    22.4201  -16.6590
            6   C8x C    21.2078  -15.9591
            7   C1b C    18.7831  -18.7589
            8   C1c C    17.5708  -18.0589
            9   C1a C    16.3585  -18.7589
            10  C1a C    17.5708  -16.6590
            11  C1b C    23.6343  -15.9591
            12  C6a C    24.8466  -16.6590
            13  O6a O    26.0589  -15.9591
            14  O6a O    24.8466  -18.0589
BOND        14
            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     7   8 1
            9     8   9 1
            10    8  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2


entry: D01964
name: --- - Travoprost (JAN/USAN) - Travatan (TN)
formula: C26H35F3O6
remark: Therapeutic category: 1319
activity:
Treatment of elevated intraocular pressure associated with glaucoma [prostaglandin FP-receptor agonist]

kcf:
ATOM        35
            1   C1y C    18.6366  -15.4871
            2   C2b C    19.8484  -16.1867
            3   C2b C    21.0602  -15.4871
            4   C1c C    22.2720  -16.1867
            5   C1b C    23.4838  -15.4871
            6   O2a O    24.6955  -16.1867
            7   C1y C    18.4904  -14.0955
            8   C1y C    17.1217  -13.8046
            9   C1x C    16.4220  -15.0164
            10  C1y C    17.3584  -16.0562
            11  C1b C    19.7085  -13.3882
            12  C2b C    20.9203  -14.0878
            13  C2b C    22.3270  -14.0915
            14  C1b C    23.5392  -13.3915
            15  C1b C    24.7514  -14.0915
            16  C1b C    25.9637  -13.3915
            17  C7a C    27.1760  -14.0915
            18  O7a O    28.3882  -13.3915
            19  C1c C    29.6004  -14.0915
            20  C1a C    30.8126  -13.3915
            21  O1a O    16.5516  -12.5242
            22  O1a O    17.0696  -17.4157
            23  O1a O    22.2720  -17.5908
            24  O7a O    27.1759  -15.4936
            25  C1a C    29.6121  -15.4943
            26  C8y C    24.7116  -17.5945
            27  C8x C    23.5071  -18.3084
            28  C8x C    23.5464  -19.7084
            29  C8x C    24.7435  -20.3947
            30  C8y C    25.8780  -19.6808
            31  C8x C    25.9320  -18.2808
            32  C1d C    27.1568  -20.3606
            33  X   F    28.3532  -19.6517
            34  X   F    27.1386  -21.7483
            35  X   F    28.3520  -21.0482
BOND        36
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    1  10 1
            11    7  11 1 #Down
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21    8  21 1 #Down
            22   10  22 1 #Down
            23    4  23 1 #Down
            24   17  24 2
            25   19  25 1
            26    6  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   30  32 1
            34   32  33 1
            35   32  34 1
            36   32  35 1


entry: D01965
name: --- - Silodosin (JAN) - KMD 3213 - Urief (TN)
formula: C25H32F3N3O4
remark: Therapeutic category: 2590
kcf:
ATOM        35
            1   C8y C    25.3627  -16.7293
            2   C8x C    25.3627  -18.1293
            3   C8y C    26.5750  -18.8293
            4   C8y C    27.7875  -18.1293
            5   C8y C    27.7875  -16.7293
            6   C8x C    26.5750  -16.0294
            7   N1y N    29.1189  -18.5619
            8   C1x C    29.9418  -17.4293
            9   C1x C    29.1189  -16.2967
            10  C1b C    29.5453  -19.8751
            11  C1b C    30.9269  -20.1692
            12  C1b C    31.3587  -21.4994
            13  O1a O    32.7377  -21.7931
            14  C5a C    26.5750  -20.2312
            15  N1a N    25.3646  -20.9301
            16  O5a O    27.7896  -20.9325
            17  C1b C    24.1519  -16.0310
            18  C1c C    22.9393  -16.7310
            19  N1b N    21.7269  -16.0310
            20  C1b C    20.5143  -16.7310
            21  C1b C    19.3018  -16.0310
            22  O2a O    18.0893  -16.7310
            23  C8y C    16.8768  -16.0310
            24  C1a C    22.9375  -18.1311
            25  C8y C    16.8768  -14.6309
            26  C8x C    15.6643  -13.9309
            27  C8x C    14.4518  -14.6309
            28  C8x C    14.4518  -16.0310
            29  C8x C    15.6643  -16.7310
            30  O2a O    18.0846  -13.9336
            31  C1b C    19.2952  -14.6325
            32  C1d C    20.5100  -13.9312
            33  X   F    20.5106  -12.5306
            34  X   F    21.7226  -14.6316
            35  X   F    21.7240  -13.2307
BOND        37
            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    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  14 1
            16   14  15 1
            17   14  16 2
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  24 1 #Up
            26   23  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   23  29 1
            32   25  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 1
            37   32  35 1


entry: D01966
name: --- - Ezetimibe (JAN/USAN) - Zetia (TN)
formula: C24H21F2NO3
activity: Antihyperlipidemic [intestinal cholesterol absorption inhibitor]
remark: Therapeutic category: 2189
kcf:
ATOM        30
            1   C1y C    18.3789  -12.8985
            2   C1y C    18.3789  -14.2980
            3   C5x C    19.7783  -14.2980
            4   N1y N    19.7783  -12.8985
            5   C1b C    17.1669  -14.9977
            6   C1b C    15.9549  -14.2980
            7   C1c C    14.7429  -14.9977
            8   C8y C    13.5310  -14.2980
            9   C8y C    20.9904  -12.1988
            10  C8y C    17.1669  -12.1988
            11  C8x C    22.2030  -12.8989
            12  C8x C    23.4151  -12.1992
            13  C8y C    23.4151  -10.7997
            14  C8x C    22.2024  -10.0995
            15  C8x C    20.9904  -10.7993
            16  C8x C    17.1669  -10.7993
            17  C8x C    15.9549  -10.0995
            18  C8y C    14.7429  -10.7993
            19  C8x C    14.7429  -12.1988
            20  C8x C    15.9549  -12.8985
            21  C8x C    13.5310  -12.8985
            22  C8x C    12.3189  -12.1988
            23  C8y C    11.1070  -12.8985
            24  C8x C    11.1070  -14.2980
            25  C8x C    12.3189  -14.9977
            26  O1a O    13.5290  -10.0983
            27  X   F    24.6287  -10.0989
            28  X   F     9.8909  -12.1965
            29  O1a O    14.7402  -16.3972
            30  O5x O    20.7726  -15.2922
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1 #Down
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1 #Up
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23    8  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28    8  25 1
            29   18  26 1
            30   13  27 1
            31   23  28 1
            32    7  29 1 #Down
            33    3  30 2


entry: D01967
formula: C17H29N2O2. Cl
remark: Therapeutic category: 1211 2750
name:
--- 
- p-Butylaminobenzoyldiethylaminoethyl hydrochloride (JAN/USAN)
- T cain (TN)
- Calvital liquid (TN)

comment:
Conponent of Neoarsen black (TN), Neo-percamin S (TN), Neozalocaine (TN) See [DR:D04856] Calvital powder (TN)

kcf:
ATOM        22
            1   C8x C    16.1179  -12.1757
            2   C8y C    16.1179  -13.5753
            3   C8x C    17.3300  -14.2751
            4   C8x C    18.5420  -13.5753
            5   C8y C    18.5420  -12.1757
            6   C8x C    17.3300  -11.4760
            7   C7a C    19.7557  -11.4760
            8   O7a O    20.9678  -12.1757
            9   C1b C    22.1798  -11.4760
            10  C1b C    23.3918  -12.1757
            11  N1c N    24.6039  -11.4760 #+
            12  C1b C    25.8160  -12.1757
            13  C1a C    27.0280  -11.4760
            14  O7a O    19.7562  -10.0764
            15  C1b C    24.6039  -10.0764
            16  C1a C    25.8194   -9.3746
            17  N1b N    14.9059  -14.2751
            18  C1b C    13.6932  -13.5749
            19  C1b C    12.4800  -14.2753
            20  C1b C    11.2672  -13.5750
            21  C1a C    10.0542  -14.2753
            22  X   Cl   22.1793   -8.9090 #-
BOND        21
            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     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15   11  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1


entry: D01968
name: --- - Zoledronic acid hydrate (JAN) - Zoledronic acid (USAN) - Zometa (TN)
formula: C5H10N2O7P2. H2O
activity: Osteoporosis therapy adjunct
remark: Therapeutic category: 3999
kcf:
ATOM        17
            1   C1b C    19.5443  -17.0935
            2   C1d C    19.5443  -15.6908
            3   P1b P    18.1416  -15.6908
            4   O1a O    19.5443  -14.2881
            5   P1b P    20.9470  -15.6908
            6   O1c O    20.9470  -14.2881
            7   O1c O    22.3497  -15.6908
            8   O3b O    20.9470  -17.0935
            9   O3b O    18.1416  -17.0935
            10  O1c O    18.1416  -14.2881
            11  O1c O    16.7389  -15.6908
            12  N4y N    20.2456  -18.3091
            13  C8x C    21.6483  -18.4494
            14  N5x N    21.9289  -19.8054
            15  C8x C    20.7132  -20.5067
            16  C8x C    19.6846  -19.5715
            17  O0  O    25.7629  -17.3272
BOND        16
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 1
            7     5   8 2
            8     3   9 2
            9     3  10 1
            10    3  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1


entry: D01969
name: --- - Gallopamil hydrochloride (JAN)
formula: C28H40N2O5. HCl
remark: Therapeutic category: 2171
kcf:
ATOM        36
            1   X   Cl   42.9747  -15.6430
            2   C1d C    32.1300  -11.2700
            3   C8y C    30.8700  -11.9700
            4   C1b C    33.3200  -11.9700
            5   C1c C    32.1300   -9.8700
            6   C8x C    29.6800  -11.2700
            7   C8x C    30.8700  -13.3700
            8   C1b C    34.5100  -11.2700
            9   C1a C    33.3900   -9.1700
            10  C1a C    30.9400   -9.1700
            11  C8y C    28.4900  -11.9700
            12  C8y C    29.6800  -14.0700
            13  C1b C    35.7000  -11.9700
            14  C8y C    28.4900  -13.3700
            15  O2a O    27.2300  -11.2700
            16  N1c N    36.9600  -11.2700
            17  O2a O    27.2300  -14.0700
            18  C1a C    26.0400  -11.9700
            19  C1b C    38.1500  -11.9700
            20  C1a C    36.9600   -9.8700
            21  C1a C    26.0400  -13.3700
            22  C1b C    39.4100  -11.2700
            23  C8y C    40.6000  -11.9000
            24  C8x C    41.7900  -11.2000
            25  C8x C    40.6000  -13.3000
            26  C8y C    42.9800  -11.9000
            27  C8x C    41.7900  -14.0000
            28  C8y C    42.9800  -13.3000
            29  O2a O    44.2400  -11.2000
            30  C1a C    45.4300  -11.9000
            31  O2a O    29.6800  -15.4700
            32  C1a C    28.4900  -16.1700
            33  O2a O    44.2400  -14.0000
            34  C1a C    45.4300  -13.3000
            35  C3b C    32.1300  -12.6700
            36  N3a N    32.1300  -14.0700
BOND        36
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    7  12 2
            11    8  13 1
            12   11  14 2
            13   11  15 1
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   16  19 1
            18   16  20 1
            19   17  21 1
            20   19  22 1
            21   22  23 1
            22   23  24 1
            23   23  25 2
            24   24  26 2
            25   25  27 1
            26   26  28 1
            27   26  29 1
            28   29  30 1
            29   12  14 1
            30   27  28 2
            31   12  31 1
            32   31  32 1
            33   28  33 1
            34   33  34 1
            35    2  35 1
            36   35  36 3


entry: D01970
name: --- - Omapatrilat (JAN/USAN) - BMS 186716
formula: C19H24N2O4S2
remark: Therapeutic category: 2171
activity:
Treatment of hypertension and congestive heart failure [neutral endoptidase and angiotensin converting enzyme inhibitor]

kcf:
ATOM        27
            1   C1x C    26.2960  -18.9943
            2   C1y C    26.6217  -17.6452
            3   C1x C    27.1799  -20.1107
            4   C5x C    27.8777  -17.0405
            5   S2x S    28.5754  -20.1107
            6   N1y N    29.1337  -17.6452
            7   C1y C    29.4593  -18.9943
            8   C1x C    30.8031  -19.3906
            9   C1x C    31.8182  -18.4249
            10  C1x C    31.4925  -17.0758
            11  C1y C    30.1488  -16.6796
            12  C6a C    29.8179  -15.3095
            13  O6a O    28.4918  -14.9185
            14  O6a O    30.8407  -14.3363
            15  O5x O    27.8748  -15.6399
            16  N1b N    25.5286  -16.7622
            17  C5a C    24.2316  -17.2618
            18  C1c C    23.1483  -16.3869
            19  C1b C    21.8495  -16.8873
            20  C8y C    20.7668  -16.0129
            21  O5a O    24.0123  -18.6581
            22  S1a S    23.3659  -15.0016
            23  C8x C    20.9843  -14.6280
            24  C8x C    19.8944  -13.7478
            25  C8x C    18.5870  -14.2515
            26  C8x C    18.3695  -15.6365
            27  C8x C    19.4595  -16.5168
BOND        29
            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     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13   11  12 1 #Down
            14   12  13 2
            15   12  14 1
            16    4  15 2
            17    2  16 1 #Down
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   17  21 2
            23   18  22 1 #Down
            24   20  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   20  27 1


entry: D01971
name: --- - Reglitazar (JAN)
formula: C22H20N2O5
kcf:
ATOM        29
            1   O2a O    21.2482   -7.4039
            2   C8y C    22.5144   -6.7005
            3   C8x C    23.7103   -7.4039
            4   C8x C    24.9764   -6.7709
            5   C8y C    24.9764   -5.3640
            6   C8x C    23.7806   -4.5902
            7   C8x C    22.5144   -5.2936
            8   C1b C    26.1723   -4.6605
            9   C1y C    27.4385   -5.3640
            10  O2x O    15.8318   -5.3640
            11  C8y C    17.2386   -5.3640
            12  C8y C    17.5904   -6.7005
            13  N5x N    16.5352   -7.5446
            14  C8y C    15.4097   -6.7005
            15  C1b C    19.9820   -6.7005
            16  C1b C    18.7862   -7.4039
            17  C1a C    18.0124   -4.2385
            18  C8x C    11.7518   -8.7405
            19  C8x C    11.7518   -7.4039
            20  C8x C    12.9477   -6.7005
            21  C8y C    14.2139   -7.4039
            22  C8x C    14.2139   -8.7405
            23  C8x C    12.9477   -9.4439
            24  C5x C    27.6109   -6.7795
            25  N1x N    29.0105   -7.0529
            26  O7x O    29.7030   -5.8063
            27  C7x C    28.7314   -4.7625
            28  O7x O    28.9990   -3.3923
            29  O5x O    26.5646   -7.7538
BOND        32
            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     2   7 1
            8     5   8 1
            9     8   9 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   10  14 1
            15    1  15 1
            16   15  16 1
            17   16  12 1
            18   11  17 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   18  23 2
            25   21  14 1
            26    9  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30    9  27 1
            31   27  28 2
            32   24  29 2


entry: D01972
name: --- - Lanatoside C (JP15) - Digilanogen C (TN)
formula: C49H76O20
remark: Therapeutic category: 2113
kcf:
ATOM        69
            1   C1y C     7.4232  -18.4918
            2   C1y C     7.4232  -19.8777
            3   C1y C     8.6233  -20.5706
            4   O2x O     9.8234  -19.8777
            5   C1y C     9.8234  -18.4918
            6   C1y C     8.6233  -17.7989
            7   O2a O    11.0249  -17.7981
            8   C1y C    12.2265  -18.4918
            9   C1y C    12.2265  -19.8777
            10  C1x C    13.4266  -20.5706
            11  C1y C    14.6268  -19.8777
            12  O2x O    14.6268  -18.4918
            13  C1y C    13.4266  -17.7989
            14  O2a O    16.1798  -20.5706
            15  C1y C    17.5898  -19.8777
            16  C1y C    18.7913  -20.5713
            17  O2x O    19.9915  -19.8785
            18  C1y C    19.9915  -18.4925
            19  C1x C    18.7899  -17.7989
            20  C1y C    17.5898  -18.4918
            21  O2a O    21.3339  -17.7989
            22  C1y C    22.8840  -18.4918
            23  C1y C    22.8840  -19.8777
            24  C1x C    24.0843  -20.5706
            25  C1y C    25.2845  -19.8777
            26  O2x O    25.2845  -18.4918
            27  C1y C    24.0843  -17.7989
            28  O2a O    26.4882  -20.5706
            29  C1y C    27.6884  -19.8777
            30  O1a O     8.6233  -16.4130
            31  O1a O     6.2228  -17.7989
            32  O1a O     6.2228  -20.5706
            33  C1b C     8.6233  -21.9563
            34  O1a O     7.4237  -22.6489
            35  O7a O    11.0267  -20.5703
            36  C7a C    11.0277  -21.9615
            37  C1a C    12.2310  -22.6552
            38  O7a O     9.8283  -22.6550
            39  C1a C    13.4266  -16.4180
            40  O1a O    16.3972  -17.8031
            41  C1a C    18.7912  -21.9631
            42  O1a O    21.6875  -20.5686
            43  C1a C    24.0844  -16.4181
            44  C1x C    28.8994  -20.5769
            45  C1y C    30.1000  -19.8837
            46  C1z C    30.1000  -18.4974
            47  C1x C    28.8889  -17.7982
            48  C1x C    27.6884  -18.4913
            49  C1x C    31.3007  -20.5769
            50  C1x C    32.5012  -19.8837
            51  C1y C    32.5012  -18.4974
            52  C1y C    31.3007  -17.8042
            53  C1z C    33.7018  -17.8042
            54  C1z C    33.7018  -16.4179
            55  C1y C    32.5012  -15.7247
            56  C1x C    31.3007  -16.4179
            57  C1x C    36.1029  -17.8042
            58  C1x C    36.1029  -16.4179
            59  C1y C    34.9024  -15.7247
            60  C2y C    34.9024  -14.0585
            61  C1x C    36.0274  -13.2411
            62  O7x O    35.5977  -11.9186
            63  C7x C    34.2071  -11.9186
            64  C2x C    33.7774  -13.2411
            65  O7x O    33.4015  -10.8099
            66  C1a C    33.7020  -15.0304
            67  O1a O    33.7020  -19.1850
            68  O1a O    32.4884  -14.3302
            69  C1a C    30.1077  -17.0844
BOND        77
            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     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1 #Up
            16   15  14 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1 #Down
            24   22  21 1 #Down
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1 #Up
            32   29  28 1 #Up
            33    6  30 1 #Up
            34    1  31 1 #Down
            35    2  32 1 #Up
            36    3  33 1 #Down
            37   33  34 1
            38    9  35 1 #Down
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42   13  39 1 #Up
            43   20  40 1 #Up
            44   16  41 1 #Down
            45   23  42 1 #Down
            46   27  43 1 #Up
            47   29  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   29  48 1
            53   45  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   46  52 1
            58   51  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   52  56 1
            63   53  57 1
            64   57  58 1
            65   58  59 1
            66   54  59 1
            67   59  60 1 #Up
            68   60  61 1
            69   61  62 1
            70   62  63 1
            71   63  64 1
            72   60  64 2
            73   63  65 2
            74   54  66 1 #Up
            75   53  67 1 #Up
            76   55  68 1 #Up
            77   46  69 1 #Up


entry: D01973
name: --- - Eletriptan hydrobromide (JAN/USAN) - Relpax (TN)
formula: C22H26N2O2S. HBr
activity: Antimigraine [5HT1D-serotonin receptor agonist]
remark: Therapeutic category: 2160
kcf:
ATOM        28
            1   X   Br   24.7100  -15.8900
            2   C1y C    22.4224  -12.6000
            3   N1y N    22.4224  -11.2000
            4   C1a C    21.1933  -10.4902
            5   C1x C    23.7539  -13.0326
            6   C1x C    24.5768  -11.9000
            7   C1x C    23.7539  -10.7674
            8   C8x C    17.4300  -16.5200
            9   C8y C    17.4300  -15.1200
            10  C8x C    18.6900  -14.4200
            11  C8y C    19.8800  -15.1200
            12  C8y C    19.8800  -16.5200
            13  C8x C    18.6900  -17.2200
            14  C8y C    21.2100  -14.7000
            15  C8x C    22.0500  -15.8200
            16  N4x N    21.2100  -16.9400
            17  C1b C    16.2400  -14.4200
            18  C1b C    15.0500  -15.1200
            19  S4a S    13.8600  -14.4200
            20  C8y C    12.6000  -15.1200
            21  C8x C    12.6000  -16.5200
            22  C8x C    11.4100  -17.2200
            23  C8x C    10.2200  -16.5200
            24  C8x C    10.2200  -15.1200
            25  C8x C    11.4100  -14.4200
            26  C1b C    21.2100  -13.3000
            27  O3c O    14.8499  -13.4301
            28  O3c O    12.8701  -13.4301
BOND        30
            1     2   3 1
            2     3   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   12  16 1
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   14  26 1
            28    2  26 1 #Down
            29   19  27 2
            30   19  28 2


entry: D01974
name: --- - Tilmacoxib (JAN/USAN)
formula: C16H19FN2O3S
activity: Treatment of ostearthritis and rheumatoid arthritis [COX-2 inhibitor]
remark: Therapeutic category: 1149
kcf:
ATOM        23
            1   C8y C    28.3263  -18.5501
            2   C1a C    29.7290  -18.5501
            3   O2x O    27.4846  -17.4280
            4   C8y C    26.1755  -17.8487
            5   C8y C    26.1755  -19.2514
            6   N5x N    27.4846  -19.6722
            7   C8y C    22.5285  -15.7448
            8   C8y C    22.5285  -17.1475
            9   C8x C    23.7442  -17.8487
            10  C8y C    24.9598  -17.1475
            11  C8x C    24.9598  -15.7448
            12  C8x C    23.7442  -15.0434
            13  C1x C    22.5285  -19.9528
            14  C1x C    22.5285  -21.3555
            15  C1x C    23.7442  -22.0568
            16  C1x C    24.9598  -21.3555
            17  C1y C    24.9598  -19.9528
            18  C1x C    23.7442  -19.2514
            19  S4a S    21.3138  -15.0432
            20  O3c O    22.0142  -13.8276
            21  O3c O    20.6115  -16.2591
            22  N1a N    20.0972  -14.3421
            23  X   F    21.3339  -17.8378
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17   5 1
            21    7  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1
            25    8  23 1


entry: D01975
name: --- - Fentiazac (JAN/USAN)
formula: C17H12ClNO2S
activity: Anti-inflammatory
remark: Therapeutic category: 1149
kcf:
ATOM        22
            1   S2x S     9.3800  -10.0100
            2   C8y C    10.7800  -10.0100
            3   C8y C    11.2126   -8.6785
            4   N5x N    10.0800   -7.8556
            5   C8y C     8.9474   -8.6785
            6   C8y C    12.4251   -7.9785
            7   C8y C     7.7349   -7.9785
            8   C1b C    11.4800  -11.2224
            9   C8x C    13.6641   -8.6943
            10  C8x C    14.8767   -7.9946
            11  C8y C    14.8771   -6.5946
            12  C8x C    13.6380   -5.8788
            13  C8x C    12.4254   -6.5785
            14  C8x C     7.7349   -6.5804
            15  C8x C     6.5224   -5.8805
            16  C8x C     5.3100   -6.5805
            17  C8x C     5.3101   -7.9786
            18  C8x C     6.5225   -8.6786
            19  X   Cl   16.1206   -5.8769
            20  C6a C    12.8800  -11.2224
            21  O6a O    13.5704  -12.4179
            22  O6a O    13.5898   -9.9933
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     3   6 1
            7     5   7 1
            8     2   8 1
            9     6   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    6  13 1
            15    7  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    7  18 1
            21   11  19 1
            22    8  20 1
            23   20  21 1
            24   20  22 2


entry: D01976
name: --- - N-Methylscopolamine methylsulfate (JAN) - Daipin (TN)
formula: C18H24NO4. CH3SO4
remark: Therapeutic category: 1242
kcf:
ATOM        29
            1   C1y C    11.0036  -12.2731
            2   C1y C    10.3492  -13.3950
            3   C1y C    11.9384  -11.9459
            4   O2x O     9.4143  -12.1329
            5   C1y C    11.6579  -12.8808
            6   N2y N    10.9568  -10.8709 #+
            7   C1x C    13.4809  -11.9459
            8   C1x C    13.4341  -12.8808
            9   C1a C    11.2840   -9.6087
            10  C1a C     9.6013  -10.2164
            11  C1y C    14.7430  -13.4883
            12  O7a O    15.8180  -14.2831
            13  C7a C    16.9398  -14.2831
            14  C1c C    17.7344  -13.4883
            15  O7a O    17.5008  -15.2647
            16  C8y C    18.9965  -13.4883
            17  C1b C    17.1736  -12.5068
            18  C8x C    19.6508  -12.3199
            19  C8x C    19.6977  -14.6103
            20  O1a O    17.8280  -11.4785
            21  C8x C    20.9597  -12.3199
            22  C8x C    21.0064  -14.6103
            23  C8x C    21.6608  -13.4416
            24  S4a S    26.7867  -13.6734
            25  O3c O    26.7867  -12.2734
            26  O3c O    26.7867  -15.0733
            27  O0  O    28.1867  -13.6734 #-
            28  O2a O    25.3867  -13.6734
            29  C1a C    24.6867  -12.4609
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1 #Down
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1 #Down
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   21  23 2
            23    2   4 1
            24    5   6 1
            25    8  11 1
            26   22  23 1
            27   24  25 2
            28   24  26 2
            29   24  27 1
            30   24  28 1
            31   28  29 1


entry: D01977
name: --- - Gefitinib (JAN/USAN) - Iressa (TN)
formula: C22H24ClFN4O3
remark: Therapeutic category: 4299
comment: Non-small cell lung cancer treatment
activity:
Treatment of advanced non-small cell lung cancer, and a range of other major human solid tumor types

kcf:
ATOM        31
            1   C8x C    14.9262  -11.3780
            2   N5x N    14.9262  -12.7769
            3   C8y C    16.1377  -13.4764
            4   C8y C    17.3492  -12.7769
            5   C8y C    17.3492  -11.3780
            6   N5x N    16.1377  -10.6786
            7   C8x C    18.5607  -13.4764
            8   C8y C    19.7722  -12.7769
            9   C8y C    19.7722  -11.3780
            10  C8x C    18.5607  -10.6786
            11  N1b N    16.1377  -14.8754
            12  O2a O    20.9864  -10.6770
            13  C1a C    22.1998  -11.3776
            14  O2a O    20.9864  -13.4779
            15  C1b C    22.1998  -12.7773
            16  C1b C    23.4120  -13.4764
            17  C1b C    24.6236  -12.7769
            18  N1y N    25.8350  -13.4764
            19  C8y C    17.3499  -15.5752
            20  C8x C    17.3499  -16.9737
            21  C8y C    18.5614  -17.6732
            22  C8y C    19.7728  -16.9737
            23  C8x C    19.7728  -15.5752
            24  C8x C    18.5614  -14.8758
            25  X   F    20.9866  -17.6744
            26  X   Cl   18.5614  -19.0779
            27  C1x C    25.8349  -14.8826
            28  C1x C    27.0470  -15.5825
            29  O2x O    28.2592  -14.8827
            30  C1x C    28.2593  -13.4765
            31  C1x C    27.0472  -12.7766
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   21  26 1
            29   18  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   18  31 1


entry: D01978
name: --- - Trimetoquinol hydrochloride - Inolin (TN)
formula: C19H23NO5. HCl
remark: Therapeutic category: 2259
kcf:
ATOM        26
            1   C8y C    18.6597  -20.3619
            2   C8y C    18.6597  -21.7610
            3   C8x C    19.8714  -22.4606
            4   C8y C    21.0831  -21.7610
            5   C8y C    21.0831  -20.3619
            6   C8x C    19.8714  -19.6623
            7   C1x C    22.2948  -22.4606
            8   C1x C    23.5065  -21.7610
            9   N1x N    23.5065  -20.3619
            10  C1y C    22.2948  -19.6623
            11  O1a O    17.4480  -19.6623
            12  O1a O    17.4480  -22.4606
            13  C1b C    22.2948  -18.2631
            14  C8y C    23.5085  -17.5624
            15  C8x C    24.7219  -18.2629
            16  C8y C    25.9336  -17.5634
            17  C8y C    25.9336  -16.1642
            18  C8y C    24.7202  -15.4637
            19  C8x C    23.5085  -16.1632
            20  O2a O    27.1466  -18.2637
            21  O2a O    24.7202  -14.0656
            22  O2a O    27.1465  -15.4639
            23  C1a C    25.9364  -13.3634
            24  C1a C    28.3644  -16.1671
            25  C1a C    27.1466  -19.6653
            26  X   Cl   32.4335  -19.0635
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 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14   10  13 1 #Down
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   18  21 1
            24   17  22 1
            25   21  23 1
            26   22  24 1
            27   20  25 1


entry: D01979
name: --- - Iodamide meglumine (USAN) - Renovue-65 (TN)
formula: C12H11I3N2O4. C7H17NO5
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7211
kcf:
ATOM        34
            1   C8y C    21.8884  -16.9630
            2   C8y C    21.8884  -18.3644
            3   C8y C    20.6739  -19.0651
            4   C8y C    19.4594  -18.3644
            5   C8y C    19.4594  -16.9630
            6   C8y C    20.6739  -16.2623
            7   X   I    20.6739  -20.4664
            8   X   I    18.2449  -16.2623
            9   X   I    23.1029  -16.2623
            10  C6a C    20.6739  -14.8610
            11  O6a O    19.4594  -14.1603
            12  O6a O    21.8884  -14.1603
            13  C1b C    18.2449  -19.0651
            14  N1b N    17.0771  -18.3644
            15  C5a C    15.8626  -19.0651
            16  C1a C    14.6481  -18.3644
            17  O5a O    15.8626  -20.4664
            18  N1b N    23.1029  -19.0651
            19  C5a C    24.3175  -18.3644
            20  C1a C    25.5320  -19.0651
            21  O5a O    24.3175  -16.9630
            22  C1a C    30.5200  -18.2233
            23  N1b N    31.7324  -17.5233
            24  C1b C    32.9449  -18.2233
            25  C1c C    34.1573  -17.5233
            26  C1c C    35.3697  -18.2233
            27  C1c C    36.5822  -17.5233
            28  C1c C    37.7946  -18.2233
            29  C1b C    39.0070  -17.5233
            30  O1a O    40.2195  -18.2233
            31  O1a O    34.1600  -16.1233
            32  O1a O    35.3733  -19.6233
            33  O1a O    36.5867  -16.1233
            34  O1a O    37.8000  -19.6233
BOND        33
            1     4   5 1
            2    10  11 2
            3     5   6 2
            4    10  12 1
            5     6   1 1
            6     4  13 1
            7    13  14 1
            8     3   7 1
            9    14  15 1
            10    1   2 2
            11   15  16 1
            12    5   8 1
            13   15  17 2
            14    2   3 1
            15    2  18 1
            16    1   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    6  10 1
            21   19  21 2
            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   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Down
            33   28  34 1 #Up


entry: D01981
name: --- - Ximelagatran (JAN/USAN) - Exanta (TN)
formula: C24H35N5O5
activity: Antithrombotic agent
remark: Therapeutic category: 3399
kcf:
ATOM        34
            1   C1y C    24.7956  -17.6345
            2   C1x C    24.7956  -19.0338
            3   C1x C    26.1950  -19.0338
            4   N1y N    26.1950  -17.6345
            5   C5a C    23.5837  -16.9348
            6   N1b N    22.3718  -17.6345
            7   C1b C    21.1599  -16.9348
            8   C8y C    19.9481  -17.6345
            9   O5a O    23.5837  -15.5354
            10  C8x C    18.7335  -16.9332
            11  C8x C    17.5216  -17.6329
            12  C8y C    17.5216  -19.0323
            13  C8x C    18.7362  -19.7335
            14  C8x C    19.9480  -19.0338
            15  C2c C    16.3096  -19.7378
            16  N1b N    15.0973  -19.0379
            17  O1b O    13.8850  -19.7378
            18  N2a N    16.3121  -21.1376
            19  C5a C    27.4127  -16.9383
            20  C1c C    28.6250  -17.6381
            21  N1b N    29.8372  -16.9383
            22  C1b C    31.0495  -17.6381
            23  O5a O    27.4157  -15.5385
            24  C1y C    28.6250  -19.0379
            25  C1x C    27.4141  -19.7370
            26  C1x C    27.4141  -21.1368
            27  C1x C    28.6263  -21.8367
            28  C1x C    29.8372  -21.1376
            29  C1x C    29.8372  -19.7378
            30  C7a C    32.2654  -16.9383
            31  O7a O    33.4777  -17.6381
            32  C1b C    34.6899  -16.9383
            33  O7a O    32.2663  -15.5385
            34  C1a C    35.9042  -17.6393
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     5   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 2
            20    4  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   19  23 2
            25   20  24 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   22  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 2
            36   32  34 1


entry: D01982
name: --- - Tenofovir disoproxil fumarate (JAN/USAN) - Viread (TN)
formula: C19H30N5O10P. C4H4O4
activity: Antiviral [reverse transcriptase inhibitor]
remark: Therapeutic category: 6250
comment: Component of Truvada (TN) nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        43
            1   C6a C    37.1078  -10.8214
            2   C2b C    38.3727  -11.5241
            3   C2b C    39.5673  -10.8214
            4   C6a C    40.7619  -11.5241
            5   O6a O    42.0268  -10.8214
            6   O6a O    35.9132  -11.5241
            7   O6a O    37.1078   -9.4159
            8   O6a O    40.7619  -12.9295
            9   N5x N    17.3621  -10.8933
            10  C8x C    17.3621  -12.2987
            11  N5x N    18.5792  -13.0014
            12  C8y C    19.7965  -12.2987
            13  C8y C    19.7965  -10.8933
            14  C8y C    18.5792  -10.1906
            15  N4y N    21.1331  -12.7330
            16  C8x C    21.9592  -11.5960
            17  N5x N    21.1331  -10.4590
            18  N1a N    18.5792   -8.7853
            19  C1b C    21.1331  -14.1384
            20  C1c C    22.3623  -14.8484
            21  O2a O    23.5799  -14.1457
            22  C1b C    24.7630  -14.8290
            23  P1b P    25.9636  -14.1358
            24  C1a C    22.3619  -16.2340
            25  O2b O    27.1551  -14.8240
            26  C1b C    28.3514  -14.1333
            27  O7a O    29.5451  -14.8227
            28  C7a C    30.7402  -14.1326
            29  O7a O    31.9346  -14.8223
            30  O2b O    25.9639  -12.7207
            31  O3b O    25.9636  -15.5413
            32  C1b C    27.1597  -12.0303
            33  C1c C    33.1294  -14.1324
            34  C1a C    34.3238  -14.8222
            35  C1a C    33.1296  -12.7206
            36  O7a O    30.7405  -12.7207
            37  O7a O    27.1601  -10.6125
            38  C7a C    28.3547   -9.9228
            39  O7a O    29.5434  -10.6093
            40  C1c C    30.7411   -9.9178
            41  C1a C    31.9342  -10.6068
            42  C1a C    30.7413   -8.5043
            43  O7a O    28.3551   -8.5043
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     1   7 2
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   13  17 1
            18   14  18 1
            19   15  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   20  24 1 #Down
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   23  30 1
            31   23  31 2
            32   30  32 1
            33   29  33 1
            34   33  34 1
            35   33  35 1
            36   28  36 2
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   40  42 1
            43   38  43 2


entry: D01983
name: --- - Sevelamer hydrochloride (JAN/USAN) - RenaGel (TN)
formula: ((C3H5ClO)mon. (C3H7N)mon)co. xHCl
activity: Antihyperphosphatemic
remark: Therapeutic category: 2190
comment: anion exchange resin
kcf:
ATOM        10
            1   X   Cl    9.4375    0.1917
            2   C1y C     3.4457    0.0099
            3   C1x C     2.2079    0.0245
            4   O2x O     2.8247    0.3905
            5   C1b C     4.0667    0.3905
            6   X   Cl    4.6876    0.0245
            7   N1a N    -2.5125    0.3708
            8   C1b C    -1.7958   -0.0375
            9   C2b C    -1.0792    0.3750
            10  C2a C    -0.3625   -0.0333
BOND        8
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 1
            5     3   4 1
            6     7   8 1
            7     8   9 1
            8     9  10 2


entry: D01984
name: --- - Esomeprazole magnesium hydrate (JAN) - Esomeprazole magnesium (USAN) - Nexium (TN)
formula: 3H2O. (C17H18N3O3S)2. Mg
activity: Gastric acid secretion inhibitor
remark: Therapeutic category: 2329
kcf:
ATOM        52
            1   C8x C    20.8818  -13.6072
            2   C8y C    20.8818  -15.0093
            3   C8x C    22.0997  -15.7067
            4   C8x C    22.0997  -12.9027
            5   C8y C    23.3107  -13.6072
            6   C8y C    23.3048  -15.0127
            7   N5x N    24.6400  -15.4504
            8   C8y C    25.4734  -14.3154
            9   N5x N    24.6493  -13.1737 #-
            10  S4a S    26.8631  -14.3818
            11  C1b C    27.5606  -15.5935
            12  C8y C    28.9555  -15.5935
            13  C8y C    29.6563  -16.8026
            14  C8y C    31.0513  -16.8026
            15  C8y C    31.7454  -15.5935
            16  C8x C    31.0513  -14.3845
            17  N5x N    29.6563  -14.3845
            18  C1a C    33.1472  -15.5935
            19  O2a O    31.7487  -18.0176
            20  C1a C    33.1508  -18.0176
            21  C1a C    28.9519  -18.0176
            22  O3c O    27.5582  -13.1653
            23  O2a O    19.6741  -15.7072
            24  C1a C    18.4587  -15.0105
            25  Z   Mg   37.2554  -13.9153 #2+
            26  O0  O    38.5819  -16.2940
            27  C8x C    20.8818  -13.6072
            28  C8x C    22.0997  -12.9027
            29  C8y C    23.3107  -13.6072
            30  C8y C    23.3048  -15.0127
            31  C8x C    22.0997  -15.7067
            32  C8y C    20.8818  -15.0093
            33  O2a O    19.6741  -15.7072
            34  C1a C    18.4587  -15.0105
            35  N5x N    24.6400  -15.4504
            36  C8y C    25.4734  -14.3154
            37  S4a S    26.8631  -14.3818
            38  C1b C    27.5606  -15.5935
            39  C8y C    28.9555  -15.5935
            40  C8y C    29.6563  -16.8026
            41  C8y C    31.0513  -16.8026
            42  C8y C    31.7454  -15.5935
            43  C8x C    31.0513  -14.3845
            44  N5x N    29.6563  -14.3845
            45  C1a C    33.1472  -15.5935
            46  O2a O    31.7487  -18.0176
            47  C1a C    33.1508  -18.0176
            48  C1a C    28.9519  -18.0176
            49  O3c O    27.5582  -13.1653
            50  N5x N    24.6493  -13.1737 #-
            51  O0  O    38.5819  -16.2940
            52  O0  O    38.5819  -16.2940
BOND        52
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
            27   32  31 1
            28   33  34 1
            29   36  37 1
            30   31  30 2
            31   37  38 1
            32   29  28 2
            33   38  39 1
            34   28  27 1
            35   39  40 2
            36   40  41 1
            37   41  42 2
            38   42  43 1
            39   43  44 2
            40   44  39 1
            41   27  32 2
            42   42  45 1
            43   29  30 1
            44   41  46 1
            45   30  35 1
            46   46  47 1
            47   35  36 2
            48   40  48 1
            49   36  50 1
            50   37  49 2
            51   50  29 1
            52   32  33 1


entry: D01985
name: --- - Talaporfin sodium (JAN/USAN) - Laserphyrin (TN)
formula: C38H37N5O9. 4Na
activity: Photosensitizer for use in photodynamic therapy to destroy tumor tissue
remark: Therapeutic category: 4299
kcf:
ATOM        56
            1   C8y C    28.0466  -16.4823
            2   C8y C    26.7859  -17.0427
            3   N4x N    28.1400  -15.0815
            4   C8y C    29.4475  -16.9960
            5   C8y C    25.4785  -16.4823
            6   C8y C    29.5409  -14.7546
            7   C8y C    30.2880  -15.9220
            8   C1y C    24.2644  -17.1361
            9   N5x N    25.2450  -15.1282
            10  C8x C    30.0545  -13.4938
            11  N4x N    25.1516  -12.0929
            12  C1y C    23.2371  -16.2022
            13  C8y C    23.8908  -14.8947
            14  C8y C    29.5409  -12.2330
            15  C8y C    25.3384  -10.6921
            16  C8y C    23.7974  -12.3264
            17  C8x C    23.3305  -13.6339
            18  C8y C    30.1479  -10.9722
            19  N5x N    28.0933  -11.9996
            20  C8y C    24.0776  -10.1317
            21  C8x C    26.5992  -10.0383
            22  C8y C    23.1437  -11.1123
            23  C8y C    29.1673   -9.9916
            24  C8y C    27.9065  -10.6454
            25  C2b C    24.0776   -8.7309
            26  C1a C    21.7428  -11.1123
            27  C1a C    29.1673   -8.5908
            28  C2a C    25.2917   -7.9837
            29  C1b C    31.5488  -10.7388
            30  C1a C    32.4827  -11.8595
            31  C1a C    21.7895  -16.2022
            32  C1a C    31.5488  -15.9220
            33  C1b C    24.2644  -18.5369
            34  C6a C    29.4475  -18.3968
            35  O0  O    30.6616  -19.0973 #-
            36  O6a O    28.2334  -19.0973
            37  C1b C    23.0503  -19.2374
            38  C1b C    27.4864  -18.2568
            39  C5a C    26.7859  -19.4708
            40  N1b N    27.4864  -20.6849
            41  C1c C    26.7859  -21.8990
            42  C1b C    27.4864  -23.1131
            43  C6a C    26.7859  -24.3272
            44  O5a O    25.3851  -19.4708
            45  C6a C    25.3851  -21.8990
            46  O6a O    24.6846  -20.6849
            47  O0  O    24.6846  -23.1131 #-
            48  O6a O    25.3851  -24.3272
            49  O0  O    27.4864  -25.5412 #-
            50  C6a C    21.8284  -18.5315
            51  O0  O    20.6166  -19.2307 #-
            52  O6a O    21.8289  -17.1500
            53  Z   Na   22.6100  -23.1000 #+
            54  Z   Na   32.1765  -19.0866 #+
            55  Z   Na   28.9565  -25.5732 #+
            56  Z   Na   18.4712  -19.2746 #+
BOND        56
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21   18  29 1
            22   29  30 1
            23    1   2 2
            24    1   3 1
            25    1   4 1
            26    2   5 1
            27    3   6 1
            28    4   7 2
            29    5   8 1
            30    5   9 2
            31    6  10 2
            32    8  12 1
            33    9  13 1
            34   12  31 1 #Down
            35   10  14 1
            36    7  32 1
            37    8  33 1 #Down
            38    4  34 1
            39   34  35 1
            40   34  36 2
            41   33  37 1
            42    2  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   39  44 2
            49   41  45 1 #Up
            50   45  46 2
            51   45  47 1
            52   43  48 2
            53   43  49 1
            54   37  50 1
            55   50  51 1
            56   50  52 2


entry: D01986
name: --- - Estriol tripropionate (JAN) - Estriol (TN)
formula: C27H36O6
remark: Therapeutic category: 2475
kcf:
ATOM        33
            1   C8x C    27.2748  -16.3453
            2   C8y C    27.2748  -17.7484
            3   C8x C    28.4899  -18.4499
            4   C8y C    29.7050  -17.7484
            5   C8y C    29.7050  -16.3453
            6   C8x C    28.4899  -15.6439
            7   C1x C    30.9200  -18.4499
            8   C1x C    32.1351  -17.7484
            9   C1y C    32.1351  -16.3453
            10  C1y C    30.9200  -15.6439
            11  C1y C    33.3502  -15.6439
            12  C1z C    33.3502  -14.2408
            13  C1x C    32.1351  -13.5393
            14  C1x C    30.9200  -14.2408
            15  C1x C    34.6846  -16.0774
            16  C1y C    35.5093  -14.9423
            17  C1y C    34.6846  -13.8072
            18  O7a O    26.0598  -18.4499
            19  C1a C    33.3502  -12.8377
            20  O7a O    36.9122  -14.9423
            21  C7a C    24.8600  -17.7571
            22  C1b C    23.6711  -18.4434
            23  O7a O    24.8598  -16.3438
            24  C1a C    22.4769  -17.7538
            25  O7a O    34.6846  -12.4043
            26  C7a C    35.9125  -11.6952
            27  C1b C    37.1270  -12.3961
            28  O7a O    35.9121  -10.3111
            29  C7a C    37.6053  -16.1434
            30  C1b C    38.9874  -16.1435
            31  O7a O    36.9031  -17.3593
            32  C1a C    38.3215  -11.7059
            33  C1a C    39.6768  -14.9501
BOND        36
            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   16  20 1 #Down
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   17  25 1 #Up
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32   20  29 1
            33   29  30 1
            34   29  31 2
            35   27  32 1
            36   30  33 1


entry: D01987
name: --- - Pipethanate ethobromide (JAN) - Panpurol (TN)
formula: C23H30NO3. Br
remark: Therapeutic category: 1241
kcf:
ATOM        28
            1   C8x C    12.5512  -15.3507
            2   C8x C    12.5512  -16.7505
            3   C8x C    13.7634  -17.4504
            4   C8x C    14.9757  -16.7505
            5   C8y C    14.9757  -15.3507
            6   C8x C    13.7634  -14.6509
            7   C1d C    16.1893  -14.6501
            8   C8y C    17.4028  -15.3507
            9   C8x C    17.4028  -16.7505
            10  C8x C    18.6151  -17.4504
            11  C8x C    19.8273  -16.7505
            12  C8x C    19.8273  -15.3507
            13  C8x C    18.6151  -14.6509
            14  O1a O    16.1906  -16.0506
            15  C7a C    16.1906  -13.2511
            16  O7a O    17.4035  -12.5524
            17  O7a O    14.9790  -12.5500
            18  C1b C    17.4049  -11.1515
            19  C1b C    18.6169  -10.4532
            20  N2y N    18.6183   -9.0518 #+
            21  C1x C    19.8320   -8.3526
            22  C1x C    19.8334   -6.9526
            23  C1x C    18.6216   -6.2514
            24  C1x C    17.4078   -6.9506
            25  C1x C    17.4065   -8.3506
            26  C1b C    19.8333   -9.7533
            27  C1a C    21.0458   -9.0533
            28  X   Br   15.9600   -9.1000 #-
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     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   20  26 1
            29   26  27 1


entry: D01988
name: --- - Metofluthrin (JAN)
formula: C18H20F4O3
remark: Therapeutic category: 7330
kcf:
ATOM        25
            1   C1y C    16.1012  -12.5638
            2   C1z C    15.4047  -11.3100
            3   C1y C    14.7082  -12.5637
            4   C8y C    20.9302  -12.5173
            5   C1b C    19.7230  -11.8208
            6   O7a O    18.5157  -12.5173
            7   C7a C    17.3085  -11.8208
            8   C2b C    13.5010  -11.8208
            9   C1a C    14.7082  -10.1027
            10  C1a C    16.1012  -10.1027
            11  O7a O    17.3085  -10.4278
            12  C8y C    20.9302  -13.9102
            13  C8y C    22.1375  -14.6067
            14  C8y C    23.3447  -13.9102
            15  C8y C    23.3447  -12.5173
            16  C8y C    22.1375  -11.8208
            17  X   F    22.1375  -10.4278
            18  X   F    24.5520  -11.8208
            19  C1b C    24.5520  -14.6067
            20  X   F    22.1375  -15.9997
            21  X   F    19.7230  -14.6067
            22  O2a O    25.7705  -13.9026
            23  C1a C    26.9885  -14.6052
            24  C2b C    12.2644  -12.4893
            25  C1a C    11.0862  -11.7645
BOND        26
            1     6   7 1
            2     7  11 2
            3     7   1 1
            4     3   8 1
            5     1   2 1
            6     4  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16   4 1
            12    4   5 1
            13   16  17 1
            14   15  18 1
            15    1   3 1
            16   14  19 1
            17   13  20 1
            18    5   6 1
            19   12  21 1
            20    2   9 1
            21    3   2 1
            22    2  10 1
            23   19  22 1
            24   22  23 1
            25    8  24 2
            26   24  25 1


entry: D01989
name: --- - Estriol benzoate diacetate (JAN) - Holin (TN)
formula: C29H32O6
remark: Therapeutic category: 2475
kcf:
ATOM        35
            1   C8x C    21.1414  -16.3118
            2   C8y C    21.1414  -17.7120
            3   C8x C    22.3540  -18.4121
            4   C8y C    23.5666  -17.7120
            5   C8y C    23.5666  -16.3118
            6   C8x C    22.3540  -15.6118
            7   C1x C    24.7791  -18.4121
            8   C1x C    25.9917  -17.7120
            9   C1y C    25.9917  -16.3118
            10  C1y C    24.7791  -15.6118
            11  C1y C    27.2043  -15.6118
            12  C1z C    27.2043  -14.2116
            13  C1x C    25.9917  -13.5115
            14  C1x C    24.7791  -14.2116
            15  C1x C    28.5360  -16.0444
            16  C1y C    29.3590  -14.9117
            17  C1y C    28.5360  -13.7789
            18  O7a O    19.9289  -18.4121
            19  C1a C    27.2043  -12.8114
            20  O7a O    30.7590  -14.9117
            21  C7a C    18.7315  -17.7207
            22  C8y C    17.5451  -18.4056
            23  O7a O    18.7313  -16.3103
            24  C8x C    16.3533  -17.7174
            25  C8x C    15.1408  -18.4173
            26  C8x C    15.1407  -19.8173
            27  C8x C    16.3324  -20.5055
            28  C8x C    17.5449  -19.8056
            29  O7a O    28.5360  -12.3789
            30  C7a C    29.7614  -11.6712
            31  C1a C    30.9734  -12.3707
            32  O7a O    29.7610  -10.2900
            33  C7a C    31.4507  -16.1103
            34  C1a C    32.8300  -16.1104
            35  O7a O    30.7499  -17.3237
BOND        39
            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   16  20 1 #Down
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   22  28 1
            33   17  29 1 #Up
            34   29  30 1
            35   30  31 1
            36   30  32 2
            37   20  33 1
            38   33  34 1
            39   33  35 2


entry: D01990
name: --- - Clindamycin palmitate hydrochloride (JAN/USP) - Cleocin pediatric (TN)
formula: C34H63ClN2O6S. HCl
activity: Antibacterial
remark: Same as: C13489 Therapeutic category: 6112
kcf:
ATOM        45
            1   C1y C    24.7664  -13.9223
            2   C1y C    24.7664  -15.3216
            3   C1y C    25.9557  -16.0212
            4   C1y C    27.1451  -15.3216
            5   C1y C    27.1451  -13.9223
            6   O2x O    25.9557  -13.2227
            7   S2a S    28.3344  -13.2227
            8   C1a C    28.3344  -11.8235
            9   O7a O    28.3344  -16.0212
            10  O1a O    25.9557  -17.4204
            11  O1a O    23.5071  -16.0212
            12  C1c C    23.5071  -13.2227
            13  N1b N    22.3177  -13.9223
            14  C1c C    23.5071  -11.8235
            15  X   Cl   22.3177  -11.1239
            16  C1a C    24.7664  -11.1239
            17  C5a C    21.1284  -13.2227
            18  C1y C    19.9390  -13.9223
            19  O5a O    21.1284  -11.8235
            20  N1y N    18.8196  -13.1528
            21  C1x C    17.7003  -13.9223
            22  C1y C    18.1200  -15.2516
            23  C1x C    19.5193  -15.2516
            24  C1a C    18.8196  -11.7535
            25  C1b C    17.4204  -16.4410
            26  C1b C    16.0911  -16.5109
            27  C1a C    15.3915  -17.7003
            28  C7a C    29.5937  -15.3216
            29  C1b C    30.7831  -16.0212
            30  O7a O    29.5937  -13.9223
            31  C1b C    31.9724  -15.3216
            32  C1a C    33.6516  -16.0212
            33  X   Cl   32.6720  -12.8729
            34  C1b C    30.7831  -16.0212
            35  C1b C    31.9724  -15.3216
            36  C1b C    30.7831  -16.0212
            37  C1b C    31.9724  -15.3216
            38  C1b C    30.7831  -16.0212
            39  C1b C    31.9724  -15.3216
            40  C1b C    30.7831  -16.0212
            41  C1b C    31.9724  -15.3216
            42  C1b C    30.7831  -16.0212
            43  C1b C    31.9724  -15.3216
            44  C1b C    30.7831  -16.0212
            45  C1b C    31.9724  -15.3216
BOND        45
            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     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  30 2
            31   28  29 1
            32   29  31 1
            33   31  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  43 1
            43   43  44 1
            44   44  45 1
            45   45  32 1


entry: D01991
name: --- - Ecabet sodium (JAN) - Gastrom (TN)
formula: C20H27O5S. Na
remark: Therapeutic category: 2329
kcf:
ATOM        27
            1   Z   Na   23.5667  -13.6267 #+
            2   C8x C    29.2362  -14.3771
            3   C8y C    30.4477  -15.0779
            4   C8y C    30.4460  -16.4782
            5   C8x C    29.2329  -17.1778
            6   C8y C    28.0215  -16.4770
            7   C8y C    28.0231  -15.0766
            8   S4a S    26.8116  -14.3758
            9   O3c O    26.1108  -15.5873
            10  O3c O    27.5124  -13.1644
            11  O0  O    25.6001  -13.6750 #-
            12  C1c C    26.8084  -17.1765
            13  C1a C    26.8067  -18.5769
            14  C1a C    25.5969  -16.4757
            15  C1z C    31.6607  -14.3783
            16  C1y C    32.8722  -15.0791
            17  C1x C    32.8706  -16.4795
            18  C1x C    31.6575  -17.1790
            19  C1x C    31.6624  -12.9780
            20  C1x C    32.8755  -12.2784
            21  C1x C    34.0869  -12.9792
            22  C1z C    34.0853  -14.3796
            23  C1a C    30.4493  -13.6775
            24  C1a C    35.2984  -13.6800
            25  C6a C    35.2968  -15.0804
            26  O6a O    36.5099  -14.3808
            27  O6a O    35.2952  -16.4807
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 2
            10    8  11 1
            11    6  12 1
            12   12  13 1
            13   12  14 1
            14    3  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    4  18 1
            19   15  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   15  23 1 #Down
            25   22  24 1 #Down
            26   22  25 1 #Up
            27   25  26 1
            28   25  27 2


entry: D01992
name: --- - Tandospirone citrate (JAN/USAN) - Sediel (TN) - SM 3997
formula: C21H29N5O2. C6H8O7
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        41
            1   C1d C    38.3679  -18.1597
            2   C1b C    37.1577  -18.8115
            3   C1b C    39.5782  -18.8115
            4   C6a C    39.0662  -16.9029
            5   O1a O    37.6697  -16.9029
            6   C6a C    35.9473  -18.1597
            7   C6a C    39.5782  -20.2079
            8   O6a O    38.3679  -15.6926
            9   O6a O    40.4627  -16.9029
            10  O6a O    34.7372  -18.8580
            11  O6a O    40.7886  -20.9062
            12  O6a O    38.3679  -20.9062
            13  O6a O    35.9973  -16.7712
            14  C1b C    29.5688  -15.5093
            15  C1b C    28.3586  -14.8113
            16  C1b C    27.1483  -15.5093
            17  C1b C    25.9381  -14.8113
            18  N1y N    24.7277  -15.5093
            19  C1x C    24.7277  -16.9059
            20  C1x C    23.5174  -17.6040
            21  N1y N    22.3072  -16.9059
            22  C1x C    22.3072  -15.5093
            23  C1x C    23.5174  -14.8113
            24  C8y C    21.1435  -17.6040
            25  N5x N    21.1435  -19.0005
            26  C8x C    19.9332  -19.6988
            27  C8x C    18.7229  -19.0005
            28  C8x C    18.7229  -17.6040
            29  N5x N    19.9332  -16.9059
            30  C1x C    35.4390  -14.0266
            31  C1x C    35.4550  -15.4236
            32  C1y C    34.2535  -16.1368
            33  C1y C    33.0359  -15.4530
            34  C1y C    33.0199  -14.0560
            35  C1y C    34.2215  -13.3427
            36  C5x C    31.7227  -15.8899
            37  N1y N    30.8599  -14.7647
            38  C5x C    31.6883  -13.5749
            39  O5x O    31.2921  -12.2845
            40  O5x O    31.3280  -17.1631
            41  C1x C    33.8444  -14.6792
BOND        44
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    1   2 1
            12    6  13 2
            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  21 1
            20   21  22 1
            21   22  23 1
            22   18  23 1
            23   21  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   30  35 1
            36   36  37 1
            37   37  38 1
            38   34  38 1
            39   38  39 2
            40   36  40 2
            41   35  41 1 #Down
            42   32  41 1 #Down
            43   33  36 1
            44   14  37 1


entry: D01993
name: --- - Polidocanol (JAN) - Aethoxysklerol (TN)
formula: C30H62O10
remark: Same as: C13493 Therapeutic category: 3329
kcf:
ATOM        40
            1   O1a O     8.2600  -13.3700
            2   C1b C     9.8924  -12.6700
            3   C1b C    11.1049  -13.3700
            4   O2a O    12.3173  -12.6700
            5   C1b C    13.5297  -13.3700
            6   C1b C    14.7422  -12.6700
            7   C1b C    15.9546  -13.3700
            8   C1a C    17.7970  -12.6700
            9   C1b C     9.8924  -12.6700
            10  C1b C    11.1049  -13.3700
            11  O2a O    12.3173  -12.6700
            12  C1b C     9.8924  -12.6700
            13  C1b C    11.1049  -13.3700
            14  O2a O    12.3173  -12.6700
            15  C1b C     9.8924  -12.6700
            16  C1b C    11.1049  -13.3700
            17  O2a O    12.3173  -12.6700
            18  C1b C     9.8924  -12.6700
            19  C1b C    11.1049  -13.3700
            20  O2a O    12.3173  -12.6700
            21  C1b C     9.8924  -12.6700
            22  C1b C    11.1049  -13.3700
            23  O2a O    12.3173  -12.6700
            24  C1b C     9.8924  -12.6700
            25  C1b C    11.1049  -13.3700
            26  O2a O    12.3173  -12.6700
            27  C1b C     9.8924  -12.6700
            28  C1b C    11.1049  -13.3700
            29  O2a O    12.3173  -12.6700
            30  C1b C     9.8924  -12.6700
            31  C1b C    11.1049  -13.3700
            32  O2a O    12.3173  -12.6700
            33  C1b C    14.7422  -12.6700
            34  C1b C    15.9546  -13.3700
            35  C1b C    14.7422  -12.6700
            36  C1b C    15.9546  -13.3700
            37  C1b C    14.7422  -12.6700
            38  C1b C    15.9546  -13.3700
            39  C1b C    14.7422  -12.6700
            40  C1b C    15.9546  -13.3700
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  26 1
            22   26  27 1
            23   27  28 1
            24   28  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32   5 1
            29    5   6 1
            30    6   7 1
            31    7  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40   8 1


entry: D01994
name: --- - Mosapride citrate (JAN) - Gasmotin (TN) - AS 4370
formula: C21H25ClFN3O3. C6H8O7
remark: Therapeutic category: 2399
kcf:
ATOM        42
            1   C1d C    39.5458  -21.3244
            2   C1b C    38.3314  -22.0248
            3   C1b C    40.7600  -22.0248
            4   C6a C    40.2463  -20.1100
            5   O1a O    38.8452  -20.1100
            6   C6a C    37.1171  -21.3710
            7   C6a C    40.7600  -23.4260
            8   O6a O    39.5458  -18.8958
            9   O6a O    41.6473  -20.1100
            10  O6a O    35.9029  -22.0716
            11  O6a O    37.1171  -19.9700
            12  O6a O    41.9743  -24.1265
            13  O6a O    39.5458  -24.1265
            14  C8y C    16.8213  -20.8570
            15  C8y C    16.8213  -22.2567
            16  C8x C    18.0335  -22.9565
            17  C8y C    19.2456  -22.2567
            18  C8y C    19.2456  -20.8570
            19  C8x C    18.0335  -20.1571
            20  C5a C    20.4596  -20.1571
            21  N1b N    21.6718  -20.8570
            22  C1b C    22.8840  -20.1571
            23  C1y C    24.0961  -20.8570
            24  O2x O    24.0961  -22.2567
            25  C1x C    25.3083  -22.9565
            26  C1x C    26.5204  -22.2567
            27  N1y N    26.5204  -20.8570
            28  C1x C    25.3083  -20.1571
            29  O2a O    20.4605  -22.9576
            30  C1b C    21.6728  -22.2577
            31  C1a C    22.8850  -22.9576
            32  X   Cl   15.6099  -20.1576
            33  N1a N    15.6091  -22.9565
            34  O5a O    20.4601  -18.7582
            35  C1b C    27.7394  -20.1580
            36  C8y C    28.9517  -20.8579
            37  C8x C    28.9517  -22.2577
            38  C8x C    30.1639  -22.9576
            39  C8y C    31.3761  -22.2577
            40  C8x C    31.3761  -20.8579
            41  C8x C    30.1639  -20.1580
            42  X   F    32.5911  -22.9592
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  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   23  28 1
            29   17  29 1
            30   29  30 1
            31   30  31 1
            32   14  32 1
            33   15  33 1
            34   20  34 2
            35   27  35 1
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1
            43   39  42 1


entry: D01995
name: --- - Inosine pranobex (JAN) - Isoprinosine (TN)
formula: (C5H13NO)3. (C9H9NO3)3. C10H12N4O5
remark: Therapeutic category: 3999
kcf:
ATOM        79
            1   C1a C     2.7417   -3.0833
            2   C5a C     3.4584   -3.5000
            3   N1b N     4.1750   -3.0875
            4   C8y C     4.8917   -3.5042
            5   C8x C     5.6052   -3.0892
            6   C8x C     6.3219   -3.5059
            7   C8y C     6.3209   -4.3333
            8   C8x C     5.6032   -4.7441
            9   C8x C     4.8907   -4.3316
            10  C6a C     7.0375   -4.7458
            11  O6a O     7.7542   -4.3375
            12  O5a O     3.4566   -4.3291
            13  O6a O     7.0357   -5.5750
            14  C1a C    10.6417   -5.1083
            15  C1c C    11.3583   -4.6917
            16  C1b C    12.0750   -5.1083
            17  N1c N    12.7917   -4.6917
            18  C1a C    13.5083   -5.1083
            19  O1a O    11.3583   -3.8625
            20  C1a C    12.7917   -3.8625
            21  N4y N    -0.1018   -3.7319
            22  C8y C    -0.8691   -3.4876
            23  C1y C    -0.6214   -4.8544
            24  C8x C     0.3763   -3.0867
            25  C8y C    -0.8691   -2.6749
            26  N5x N    -1.5736   -3.8954
            27  O2x O    -1.2734   -4.3874
            28  C1y C    -0.8691   -5.6259
            29  N5x N    -0.0984   -2.4237
            30  C8y C    -1.5736   -2.2740
            31  C8x C    -2.2677   -3.4876
            32  C1y C    -1.9185   -4.8544
            33  C1y C    -1.6784   -5.6259
            34  O1a O    -0.3944   -6.2745
            35  N4x N    -2.2677   -2.6749
            36  O5x O    -1.5770   -1.4715
            37  C1b C    -2.6789   -4.6033
            38  O1a O    -2.1490   -6.2710
            39  O1a O    -3.2792   -5.1408
            40  C1a C     2.7417   -3.0833
            41  C5a C     3.4584   -3.5000
            42  N1b N     4.1750   -3.0875
            43  C8y C     4.8917   -3.5042
            44  C8x C     5.6052   -3.0892
            45  C8x C     6.3219   -3.5059
            46  C8y C     6.3209   -4.3333
            47  C8x C     5.6032   -4.7441
            48  C8x C     4.8907   -4.3316
            49  C6a C     7.0375   -4.7458
            50  O6a O     7.7542   -4.3375
            51  O5a O     3.4566   -4.3291
            52  O6a O     7.0357   -5.5750
            53  C1a C     2.7417   -3.0833
            54  C5a C     3.4584   -3.5000
            55  N1b N     4.1750   -3.0875
            56  C8y C     4.8917   -3.5042
            57  C8x C     5.6052   -3.0892
            58  C8x C     6.3219   -3.5059
            59  C8y C     6.3209   -4.3333
            60  C8x C     5.6032   -4.7441
            61  C8x C     4.8907   -4.3316
            62  C6a C     7.0375   -4.7458
            63  O6a O     7.7542   -4.3375
            64  O5a O     3.4566   -4.3291
            65  O6a O     7.0357   -5.5750
            66  C1a C    10.6417   -5.1083
            67  C1c C    11.3583   -4.6917
            68  C1b C    12.0750   -5.1083
            69  N1c N    12.7917   -4.6917
            70  C1a C    13.5083   -5.1083
            71  O1a O    11.3583   -3.8625
            72  C1a C    12.7917   -3.8625
            73  C1a C    10.6417   -5.1083
            74  C1c C    11.3583   -4.6917
            75  C1b C    12.0750   -5.1083
            76  N1c N    12.7917   -4.6917
            77  C1a C    13.5083   -5.1083
            78  O1a O    11.3583   -3.8625
            79  C1a C    12.7917   -3.8625
BOND        78
            1    33  38 1 #Down
            2    37  39 1
            3    25  29 1
            4    31  35 1
            5    32  33 1
            6    17  18 1
            7     5   6 1
            8    15  19 1
            9     6   7 2
            10   17  20 1
            11    7   8 1
            12    8   9 2
            13    9   4 1
            14    7  10 1
            15    1   2 1
            16   10  11 1
            17    2   3 1
            18    2  12 2
            19   43  44 2
            20   44  45 1
            21   45  46 2
            22   46  47 1
            23   47  48 2
            24   48  43 1
            25   46  49 1
            26   40  41 1
            27   49  50 1
            28   41  42 1
            29   41  51 2
            30   42  43 1
            31   49  52 2
            32    3   4 1
            33   10  13 2
            34   14  15 1
            35   15  16 1
            36   16  17 1
            37    4   5 2
            38   21  22 1
            39   23  21 1 #Up
            40   56  57 2
            41   57  58 1
            42   58  59 2
            43   59  60 1
            44   60  61 2
            45   61  56 1
            46   59  62 1
            47   53  54 1
            48   62  63 1
            49   54  55 1
            50   54  64 2
            51   55  56 1
            52   62  65 2
            53   21  24 1
            54   22  25 2
            55   66  67 1
            56   22  26 1
            57   67  68 1
            58   23  27 1
            59   68  69 1
            60   23  28 1
            61   69  70 1
            62   24  29 2
            63   67  71 1
            64   25  30 1
            65   69  72 1
            66   26  31 2
            67   27  32 1
            68   73  74 1
            69   28  33 1
            70   74  75 1
            71   28  34 1 #Down
            72   75  76 1
            73   30  35 1
            74   76  77 1
            75   30  36 2
            76   74  78 1
            77   32  37 1 #Up
            78   76  79 1


entry: D01996
name: --- - Tosufloxacin tosilate (JAN) - Tosuxacin (TN) - Ozex (TN) - TFLX
formula: C19H15F3N4O3. C7H8O3S. H2O
remark: Therapeutic category: 1319 6241
kcf:
ATOM        41
            1   C8y C    18.4652  -14.7295
            2   N4y N    19.6754  -15.4278
            3   C8y C    18.4652  -13.3329
            4   N5x N    17.2548  -15.4278
            5   C8y C    19.6755  -16.8243
            6   C8x C    20.8859  -14.7295
            7   C8y C    19.6290  -12.6346
            8   C8x C    17.2548  -12.6346
            9   C8y C    16.0444  -14.7295
            10  C8y C    20.8860  -17.5227
            11  C8x C    18.4652  -17.5227
            12  C8y C    20.8859  -13.3329
            13  O5x O    19.6290  -11.2380
            14  C8y C    16.0444  -13.3329
            15  N1y N    14.8340  -15.4742
            16  C8x C    20.8860  -18.9657
            17  X   F    22.0963  -16.8243
            18  C8x C    18.4652  -18.9193
            19  C6a C    22.0497  -12.6346
            20  X   F    14.8340  -12.6346
            21  C8y C    19.6755  -19.6174
            22  O6a O    23.2601  -13.3329
            23  O6a O    22.0497  -11.2380
            24  X   F    19.6755  -21.0605
            25  C1x C    13.5475  -14.9442
            26  C1x C    12.6459  -16.0041
            27  C1y C    13.3752  -17.1890
            28  C1x C    14.8208  -16.8616
            29  N1a N    12.8271  -18.4910
            30  C8y C    26.9981  -15.7899
            31  C8x C    25.7805  -16.4924
            32  C8x C    28.2156  -16.4924
            33  S4a S    26.9980  -14.4316
            34  C8x C    25.7805  -17.8973
            35  C8x C    28.2156  -17.8973
            36  O3c O    25.5931  -14.4316
            37  O3c O    28.4029  -14.4316
            38  O1d O    26.9980  -13.0736
            39  C8y C    26.9981  -18.6465
            40  C1a C    26.9981  -20.0046
            41  O0  O    31.5933  -16.1000
BOND        43
            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     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   27  29 1
            33   30  31 1
            34   30  32 2
            35   30  33 1
            36   31  34 2
            37   32  35 1
            38   33  36 2
            39   33  37 2
            40   33  38 1
            41   34  39 1
            42   39  40 1
            43   35  39 2


entry: D01997
name: --- - Budralazine (JAN) - Buterazine (TN)
formula: C14H16N4
remark: Therapeutic category: 2142
kcf:
ATOM        18
            1   C8x C    20.7669  -17.5936
            2   C8x C    20.7669  -18.9936
            3   C8x C    21.9794  -19.6936
            4   C8y C    23.1918  -18.9936
            5   C8y C    23.1918  -17.5936
            6   C8x C    21.9794  -16.8936
            7   C8x C    24.4043  -19.6936
            8   N5x N    25.6167  -18.9936
            9   N4x N    25.6167  -17.5936
            10  C8y C    24.4043  -16.8936
            11  N2b N    24.4043  -15.4936
            12  N2b N    25.6188  -14.7924
            13  C2c C    25.6188  -13.3935
            14  C1a C    24.4084  -12.6947
            15  C2b C    26.8330  -12.6925
            16  C2c C    26.8333  -11.2702
            17  C1a C    28.0284  -10.5804
            18  C1a C    25.6035  -10.5597
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    9  10 1
            11    5  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   16  18 1


entry: D01998
name: --- - Prednisolone farnesylate (JAN) - Farnerate (TN) - PNF 21
formula: C36H50O6
remark: Therapeutic category: 2646
kcf:
ATOM        42
            1   C1y C     8.7611  -12.2122
            2   C1y C     7.5496  -12.8646
            3   C1z C     8.7611  -10.8143
            4   C1x C    11.1842  -12.2122
            5   C1y C     6.3847  -12.1656
            6   C1x C     7.5496  -14.2625
            7   C1z C     9.9726  -10.1619
            8   C1x C     7.5962  -10.1153
            9   C1a C     8.7145   -9.6028
            10  C1x C    11.1842  -10.8609
            11  C1z C     5.1731  -12.8646
            12  C1y C     6.3847  -10.8143
            13  C1x C     6.3381  -14.9615
            14  C5a C     9.9726   -8.7640
            15  O1a O    11.2774   -9.7892
            16  C2y C     5.1731  -14.2625
            17  C2x C     3.9616  -12.1656
            18  C1a C     5.1731  -11.5599
            19  O1a O     5.1731  -10.1153
            20  C1b C    11.1376   -8.0651
            21  O5a O     8.7611   -8.0651
            22  C2x C     3.9616  -14.9615
            23  C2x C     2.7967  -12.8646
            24  O7a O    12.3491   -8.7640
            25  C5x C     2.7967  -14.2625
            26  C7a C    13.5140   -8.0651
            27  O5x O     1.5851  -14.9615
            28  C2b C    14.7256   -8.7640
            29  O7a O    13.5140   -6.6671
            30  C2c C    15.9371   -8.0651
            31  C1b C    17.1486   -8.7640
            32  C1b C    18.3135   -8.0651
            33  C1a C    15.9371   -6.6646
            34  C2b C    19.5058   -8.7733
            35  C2c C    20.7182   -8.0733
            36  C1b C    21.9306   -8.7733
            37  C1b C    23.1431   -8.0733
            38  C2b C    24.3555   -8.7733
            39  C1a C    20.7182   -6.6733
            40  C2c C    25.5713   -8.0714
            41  C1a C    26.7861   -8.7727
            42  C1a C    25.5713   -6.6733
BOND        45
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29   28  30 2
            30    1   3 1
            31   30  31 1
            32    1   4 1
            33   31  32 1
            34    2   5 1
            35    2   6 1
            36   30  33 1
            37   32  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   35  39 1
            43   38  40 2
            44   40  41 1
            45   40  42 1


entry: D01999
name: --- - Iothalamate meglumine (USP) - Meglumine iotalamate (JP15) - Conray (TN)
formula: C11H9I3N2O4. C7H17NO5
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7211
kcf:
ATOM        33
            1   C8y C    11.9105  -16.2943
            2   C8y C    11.9105  -17.6937
            3   C8y C    13.1233  -18.3935
            4   C8y C    14.3362  -17.6937
            5   C8y C    14.3362  -16.2943
            6   C8y C    13.1233  -15.5946
            7   C6a C    13.1233  -14.1951
            8   O6a O    14.3362  -13.5421
            9   O6a O    11.9105  -13.4954
            10  X   I    10.6976  -15.5946
            11  X   I    15.5491  -15.6413
            12  X   I    13.1233  -19.8396
            13  N1b N    15.5491  -18.3935
            14  C5a C    16.7619  -17.6937
            15  C1a C    17.9748  -18.3935
            16  O5a O    16.7619  -16.2943
            17  C5a C    10.6988  -18.3937
            18  N1b N     9.5005  -17.7022
            19  C1a C     8.2799  -18.4074
            20  O5a O    10.6990  -19.8045
            21  C1a C    22.3268  -16.9571
            22  N1b N    23.5405  -16.2569
            23  C1b C    24.7543  -16.9571
            24  C1c C    25.9680  -16.2569
            25  C1c C    27.1818  -16.9571
            26  C1c C    28.3956  -16.2569
            27  C1c C    29.6093  -16.9104
            28  C1b C    30.7764  -16.2102
            29  O1a O    31.9901  -16.9104
            30  O1a O    25.9680  -14.8564
            31  O1a O    27.1818  -18.3576
            32  O1a O    28.3956  -14.8098
            33  O1a O    29.6093  -18.3110
BOND        32
            1    13  14 1
            2     2   3 1
            3    14  15 1
            4     7   9 2
            5    14  16 2
            6     3   4 2
            7     1  10 1
            8     4   5 1
            9     5  11 1
            10    5   6 2
            11    3  12 1
            12    6   1 1
            13    4  13 1
            14    6   7 1
            15    1   2 2
            16    7   8 1
            17    2  17 1
            18   17  18 1
            19   18  19 1
            20   17  20 2
            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   24  30 1 #Down
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Up


entry: D02000
name: --- - Kitasamycin tartrate (JP15) - Leucomycin tartrate (TN)
formula: C35H57NO13(R1)(R2). C4H6O6
activity: Antibacterial
remark: Same as: C13500 Therapeutic category: 6143
kcf:
ATOM        61
            1   O6a O    26.3375  -17.9961
            2   C6a C    27.5507  -17.2979
            3   C1c C    28.7637  -17.9890
            4   C1c C    29.9698  -17.2907
            5   C6a C    31.1830  -17.9821
            6   O6a O    32.3962  -17.2838
            7   O6a O    27.5476  -15.8942
            8   O6a O    31.1861  -19.3857
            9   O1a O    29.9668  -15.8873
            10  O1a O    28.7668  -19.3928
            11  C1y C    17.7567  -20.9067
            12  C1y C    18.8300  -21.5601
            13  O2a O    16.6367  -21.5601
            14  C1y C    17.7567  -19.6467
            15  C1y C    19.9500  -20.9067
            16  N1c N    18.8300  -22.8200
            17  C1y C    15.5633  -22.2134
            18  O2x O    18.8300  -19.0400
            19  C1y C    19.9500  -19.6467
            20  O1a O    21.0234  -21.5601
            21  C1a C    19.9033  -23.4734
            22  C1a C    17.7567  -23.4734
            23  C1x C    15.5633  -23.4267
            24  O2x O    14.4434  -21.5601
            25  O2a O    22.1434  -17.0800
            26  C1z C    14.4434  -24.0800
            27  C1y C    13.3700  -22.2134
            28  C1y C    18.7833  -13.4867
            29  C1y C    13.3700  -23.4267
            30  C1a C    13.6034  -25.2934
            31  O1a O    15.3300  -25.4334
            32  C1a C    12.2967  -21.5601
            33  C1y C    18.7833  -12.1800
            34  C1y C    17.6633  -14.1400
            35  O2a O    12.2967  -24.0800
            36  C1x C    17.6167  -11.5734
            37  C1b C    19.8566  -11.5734
            38  C1y C    17.6633  -15.4933
            39  O2a O    16.4967  -13.5334
            40  C1y C    17.6167  -10.2667
            41  C4a C    20.9301  -12.1800
            42  C1x C    16.5433  -16.1000
            43  C1y C    16.5433   -9.6601
            44  C1a C    18.7366   -9.6601
            45  O4a O    22.0500  -11.5267
            46  C7x C    15.3767  -15.4467
            47  C2x C    15.4233  -10.2667
            48  O1a O    16.5433   -8.4001
            49  O7x O    14.2567  -16.1000
            50  O7x O    15.3767  -14.1867
            51  C2x C    15.4233  -11.5734
            52  C1y C    13.1367  -15.3533
            53  C2x C    14.3034  -12.1800
            54  C1x C    13.1367  -14.0934
            55  C1a C    12.0167  -16.0067
            56  C2x C    14.3034  -13.5334
            57  C1a C    16.4967  -12.2734
            58  O2a O    18.7833  -16.1467
            59  C1a C    16.6367  -19.0400
            60  Z   R#   10.5934  -23.4267
            61  Z   R#   18.7833  -17.5467
BOND        62
            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     5   8 2
            8     4   9 1 #Up
            9     3  10 1 #Up
            10   19  25 1 #Up
            11   23  26 1
            12   24  27 1
            13   28  25 1 #Down
            14   26  29 1
            15   26  30 1 #Down
            16   26  31 1 #Up
            17   27  32 1 #Down
            18   28  33 1
            19   28  34 1
            20   29  35 1 #Up
            21   33  36 1
            22   33  37 1 #Down
            23   34  38 1
            24   34  39 1 #Down
            25   36  40 1
            26   37  41 1
            27   38  42 1
            28   40  43 1
            29   40  44 1 #Down
            30   41  45 2
            31   42  46 1
            32   43  47 1
            33   43  48 1 #Down
            34   46  49 1
            35   46  50 2
            36   47  51 2
            37   49  52 1
            38   51  53 1
            39   52  54 1
            40   52  55 1 #Down
            41   53  56 2
            42   18  19 1
            43   27  29 1
            44   54  56 1
            45   39  57 1
            46   11  12 1
            47   11  13 1 #Down
            48   11  14 1
            49   12  15 1
            50   12  16 1 #Up
            51   17  13 1 #Up
            52   14  18 1
            53   15  19 1
            54   15  20 1 #Down
            55   16  21 1
            56   38  58 1 #Down
            57   16  22 1
            58   17  23 1
            59   17  24 1
            60   14  59 1 #Up
            61   35  60 1
            62   58  61 1


entry: D02001
name: --- - Sulfamonomethoxine sodium (JAN)
formula: C11H11N4NaO3S
remark: Therapeutic category: 6213
kcf:
ATOM        20
            1   C8x C    20.9850  -11.4321
            2   C8y C    20.9850  -12.8279
            3   C8x C    19.7753  -13.5259
            4   C8x C    18.5655  -12.8279
            5   C8y C    18.5655  -11.4321
            6   C8x C    19.7753  -10.7342
            7   N1a N    22.1948  -13.5259
            8   S4a S    17.3558  -10.7342
            9   N1c N    16.1461  -11.4321
            10  C8y C    14.9363  -10.7342
            11  C8x C    13.7266  -11.4321
            12  C8y C    12.5168  -10.7342
            13  N5x N    12.5168   -9.3383
            14  C8x C    13.7266   -8.6404
            15  N5x N    14.9363   -9.3383
            16  O2a O    11.3071  -11.4321
            17  O3c O    16.3787   -9.7105
            18  O3c O    18.3794   -9.7105
            19  C1a C    10.0974  -10.7342
            20  Z   Na   16.1461  -12.8331
BOND        21
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   12  16 1
            15    5   8 1
            16    8  17 2
            17    2   3 1
            18    8  18 2
            19    8   9 1
            20   16  19 1
            21    9  20 1


entry: D02002
name: --- - Isoniazid sodium methanesulfonate (JAN) - Neoiscotin (TN)
formula: C7H8N3O4S. Na
remark: Therapeutic category: 6222
kcf:
ATOM        16
            1   C8y C    10.3600  -11.2000
            2   C8x C    10.3600   -9.8000
            3   C8x C     9.1467   -9.1000
            4   N5x N     7.9333   -9.8000
            5   C8x C     7.9333  -11.2000
            6   C8x C     9.1467  -11.9000
            7   C5a C    11.5733  -11.9000
            8   N1b N    12.7867  -11.2000
            9   N1b N    14.0000  -11.9000
            10  C1b C    15.2133  -11.2000
            11  S4a S    16.4267  -11.9000
            12  O5a O    11.5733  -13.3000
            13  O0  O    17.6400  -11.2000 #-
            14  O3c O    15.2133  -12.6000
            15  O3c O    17.6400  -12.6000
            16  Z   Na   19.2704  -10.9900 #+
BOND        15
            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   10  11 1
            12    7  12 2
            13   11  13 1
            14   11  14 2
            15   11  15 2


entry: D02004
name: --- - Apomorphine hydrochloride (USP) - Ixense (TN) - Uprima (TN)
formula: 2HCl. (C17H17NO2)2. H2O
activity: Emetic
remark: Therapeutic category: 1169 2590
kcf:
ATOM        43
            1   C8y C    23.0199  -18.1921
            2   C8y C    24.2094  -18.8918
            3   C8y C    25.4689  -18.1921
            4   C8y C    21.8303  -18.8918
            5   C8y C    21.8303  -20.2913
            6   C1x C    23.0199  -20.9910
            7   C1y C    24.2094  -20.2913
            8   N1y N    25.4689  -20.9910
            9   C1x C    26.6585  -20.2913
            10  C1x C    26.6585  -18.8918
            11  C8y C    20.5708  -18.1921
            12  C8y C    19.3813  -18.8918
            13  C8x C    19.3813  -20.2913
            14  C8x C    20.5708  -20.9910
            15  C8x C    25.4689  -16.7927
            16  C8x C    24.2094  -16.0929
            17  C8x C    23.0199  -16.7927
            18  O1a O    20.5708  -16.7927
            19  O1a O    18.1918  -18.1921
            20  C1a C    25.4689  -22.3905
            21  X   Cl   33.0262  -17.9824
            22  O0  O    33.3761  -20.4312
            23  C8y C    23.0199  -18.1921
            24  C8y C    24.2094  -18.8918
            25  C8y C    25.4689  -18.1921
            26  C1x C    26.6585  -18.8918
            27  C1x C    26.6585  -20.2913
            28  N1y N    25.4689  -20.9910
            29  C1y C    24.2094  -20.2913
            30  C1x C    23.0199  -20.9910
            31  C8y C    21.8303  -20.2913
            32  C8y C    21.8303  -18.8918
            33  C8y C    20.5708  -18.1921
            34  C8y C    19.3813  -18.8918
            35  C8x C    19.3813  -20.2913
            36  C8x C    20.5708  -20.9910
            37  O1a O    18.1918  -18.1921
            38  O1a O    20.5708  -16.7927
            39  C1a C    25.4689  -22.3905
            40  C8x C    25.4689  -16.7927
            41  C8x C    24.2094  -16.0929
            42  C8x C    23.0199  -16.7927
            43  X   Cl   33.0262  -17.9824
BOND        46
            1     1   2 2
            2     2   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 1
            7     7   2 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   5 1
            17    3  15 2
            18   15  16 1
            19   16  17 2
            20    1  17 1
            21   11  18 1
            22   12  19 1
            23    8  20 1
            24   23  24 2
            25   24  25 1
            26   23  32 1
            27   32  31 2
            28   31  30 1
            29   30  29 1
            30   29  24 1
            31   29  28 1
            32   28  27 1
            33   27  26 1
            34   25  26 1
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  31 1
            40   25  40 2
            41   40  41 1
            42   41  42 2
            43   23  42 1
            44   33  38 1
            45   34  37 1
            46   28  39 1


entry: D02005
name: --- - Cefsulodin sodium (JP15/USAN) - Takesulin (TN) - CFS
formula: C22H19N4O8S2. Na
activity: Antibacterial
remark: Same as: C13505 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        37
            1   Z   Na   12.5068  -16.5046 #+
            2   C1y C    22.1225  -16.5108
            3   N1y N    22.1225  -17.9107
            4   C2y C    23.3350  -18.6106
            5   C2y C    24.5475  -17.9107
            6   C1x C    24.5475  -16.5108
            7   S2x S    23.3350  -15.8108
            8   C1y C    20.7225  -16.5108
            9   C5x C    20.7225  -17.9107
            10  N1b N    19.5102  -15.8108
            11  C5a C    18.2975  -16.5108
            12  O5a O    18.2975  -17.9107
            13  O5x O    19.5102  -18.6106
            14  C1c C    17.0851  -15.8108
            15  C1b C    25.7785  -18.6218
            16  C6a C    23.3350  -20.0105
            17  O6a O    22.1056  -20.7204
            18  O0  O    24.5305  -20.7009 #-
            19  N5y N    26.9879  -17.9237 #+
            20  C8x C    28.2005  -18.6239
            21  C8x C    29.4133  -17.9237
            22  C8y C    29.4133  -16.5235
            23  C8x C    28.2005  -15.8233
            24  C8x C    26.9879  -16.5235
            25  C5a C    30.6204  -15.8265
            26  N1a N    31.8130  -16.5153
            27  O5a O    30.6205  -14.4228
            28  S4a S    15.8660  -16.5147
            29  C8y C    17.0851  -14.4229
            30  O3c O    15.8657  -17.9234
            31  O3c O    15.8660  -15.1144
            32  O0  O    14.4657  -16.5147 #-
            33  C8x C    18.2968  -13.7235
            34  C8x C    18.2968  -12.3231
            35  C8x C    17.0840  -11.6230
            36  C8x C    15.8724  -12.3225
            37  C8x C    15.8724  -13.7229
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16    4  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 1
            28   25  27 2
            29   14  28 1
            30   14  29 1 #Down
            31   28  30 2
            32   28  31 2
            33   28  32 1
            34   29  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   29  37 1


entry: D02006
name: --- - Strontium(89Sr) chloride (JAN) - Strontium chloride Sr 89 (USP) - Metastron (TN)
formula: SrCl2
activity: Antineoplastic; Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        3
            1   Z   Sr   26.6254  -16.7101
            2   X   Cl   28.1654  -16.7101
            3   X   Cl   24.3854  -16.7031
BOND        2
            1     1   2 1
            2     1   3 1


entry: D02007
name: --- - Protirelin tartrate (JP15) - Hirtonin (TN)
formula: C16H22N6O4. C4H6O6. H2O
remark: Therapeutic category: 1190 7223
kcf:
ATOM        37
            1   C1x C    16.1545  -21.0629
            2   C1y C    16.5734  -19.7134
            3   N1x N    15.4564  -18.8757
            4   C5x C    14.2929  -19.7134
            5   C1x C    14.7583  -21.0629
            6   C8y C    21.4135  -16.9676
            7   C8x C    22.8097  -16.9676
            8   N5x N    23.2285  -15.6177
            9   C8x C    22.1116  -14.8266
            10  N4x N    20.9946  -15.6177
            11  C1x C    24.4385  -17.7122
            12  C1x C    24.9039  -19.0618
            13  C1y C    23.7404  -19.8996
            14  N1y N    22.6235  -19.0618
            15  C1x C    23.0424  -17.7122
            16  C5a C    21.4135  -19.7599
            17  C1c C    20.2035  -19.0618
            18  N1b N    18.9933  -19.7599
            19  C5a C    17.7834  -19.0618
            20  O5a O    17.7834  -17.6657
            21  C1b C    20.2035  -17.6657
            22  C5a C    23.7404  -21.2956
            23  O5a O    22.5304  -21.9937
            24  N1a N    24.9505  -21.9937
            25  O5a O    21.4135  -21.1560
            26  O5x O    12.9897  -19.2945
            27  O6a O    27.9304  -17.6636
            28  C6a C    29.1429  -16.9636
            29  C1c C    30.3553  -17.6636
            30  C1c C    31.5677  -16.9636
            31  C6a C    32.7802  -17.6636
            32  O6a O    33.9926  -16.9636
            33  O6a O    29.1429  -15.5636
            34  O1a O    31.5677  -15.5636
            35  O1a O    30.3553  -19.0636
            36  O6a O    32.7802  -19.0636
            37  O0  O    31.5001  -21.8634
BOND        37
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 1
            14    9  10 1
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21   22  23 2
            22    1   2 1
            23   22  24 1
            24    2   3 1
            25   16  25 2
            26    2  19 1 #Down
            27    3   4 1
            28    4  26 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   28  33 2
            35   30  34 1 #Up
            36   29  35 1 #Up
            37   31  36 2


entry: D02008
name: --- - Tadalafil (JAN/USAN) - Cialis (TN)
formula: C22H19N3O4
activity: Treatment of male erectile and female sexual dysfunction
remark: Therapeutic category: 2590
kcf:
ATOM        29
            1   N1y N    29.4582  -12.6733
            2   C1x C    30.1741  -13.7777
            3   C5x C    29.5963  -15.0632
            4   N1y N    28.2326  -15.0448
            5   C1y C    27.4708  -14.1585
            6   C5x C    28.0566  -12.6389
            7   C1y C    27.6549  -16.4236
            8   C8y C    26.2912  -16.4518
            9   C1x C    26.1152  -14.1159
            10  C8y C    25.5294  -15.3555
            11  O5x O    27.2788  -11.5908
            12  O5x O    30.4201  -16.2432
            13  C8y C    28.4706  -17.5343
            14  C8x C    29.8722  -17.4755
            15  C8x C    30.6960  -18.6089
            16  C8y C    30.0724  -19.9725
            17  C8y C    28.6250  -19.9694
            18  C8x C    27.8471  -18.8281
            19  O2x O    30.5829  -21.1851
            20  C1x C    29.5192  -22.1306
            21  O2x O    28.3012  -21.3988
            22  C1a C    30.0900  -11.4256
            23  C8y C    24.1928  -15.8284
            24  C8y C    24.2058  -17.2380
            25  N4x N    25.5595  -17.6699
            26  C8x C    22.9827  -15.1426
            27  C8x C    21.7866  -15.8747
            28  C8x C    21.8003  -17.2924
            29  C8x C    23.0561  -17.9701
BOND        34
            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     5   9 1
            10   10   8 2
            11    9  10 1
            12    6  11 2
            13    3  12 2
            14    7  13 1 #Down
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25    1  22 1
            26   10  23 1
            27   23  24 1
            28   24  25 1
            29   25   8 1
            30   23  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 2


entry: D02009
name: --- - Erythromycin lactobionate (JP15/USP) - Erythrocin (TN) - EML
formula: C37H67NO13. C12H22O12
activity: Antibacterial
remark: Therapeutic category: 6141
comment: Component of Ecolicin (TN)
kcf:
ATOM        75
            1   C1y C    35.9989  -17.5847
            2   C1y C    35.9989  -18.9757
            3   C1y C    37.2044  -19.6713
            4   C1y C    38.3636  -18.9757
            5   O2x O    38.3636  -17.5847
            6   C1y C    37.2044  -16.9355
            7   O2a O    37.2044  -15.5446
            8   C1c C    38.3636  -14.8490
            9   C1c C    39.5692  -15.5446
            10  C1b C    40.7747  -14.8490
            11  O1a O    41.9803  -15.5446
            12  C1c C    38.3636  -12.9015
            13  C1c C    39.5692  -12.2060
            14  O1a O    37.2044  -12.2060
            15  C6a C    40.7747  -12.9015
            16  O1a O    39.5692  -10.8614
            17  O6a O    41.9803  -12.2060
            18  O6a O    40.7747  -14.2925
            19  O1a O    39.5692  -16.9355
            20  C1b C    39.5692  -19.6713
            21  O1a O    40.7747  -18.9757
            22  O1a O    37.2044  -21.0623
            23  O1a O    34.7933  -19.6713
            24  O1a O    34.7933  -16.9355
            25  C1y C    25.9003  -13.1765
            26  C1z C    25.9003  -11.8133
            27  C1y C    24.7162  -13.8524
            28  O2a O    27.8815  -13.8928
            29  C1x C    24.7162  -11.1317
            30  O1a O    26.9284  -10.8256
            31  C1a C    27.1826  -12.2464
            32  C1y C    24.7162  -15.2156
            33  C1a C    23.7455  -12.8307
            34  C1y C    29.4593  -13.1780
            35  C1y C    24.7162   -9.7627
            36  O2a O    25.4556  -16.5730
            37  C1y C    23.5436  -15.8973
            38  C1y C    30.6274  -13.8692
            39  O2x O    29.4713  -11.8153
            40  C5x C    23.5436   -9.0868
            41  C1a C    25.9003   -9.0868
            42  C1y C    26.9716  -16.9909
            43  C7x C    22.3595  -15.2156
            44  C1a C    23.5436  -17.2603
            45  C1y C    31.8829  -13.2076
            46  O1a O    30.6183  -15.2369
            47  C1y C    30.6617  -11.1510
            48  C1y C    22.3595   -9.7627
            49  O5x O    23.5436   -7.7236
            50  C1x C    26.9716  -18.3484
            51  O2x O    28.1558  -16.3094
            52  O7x O    22.3595  -13.8524
            53  O7x O    21.3024  -16.1629
            54  C1x C    31.8273  -11.8500
            55  N1c N    32.9858  -13.8960
            56  C1a C    30.6814   -9.7905
            57  C1y C    22.3595  -11.1317
            58  C1a C    21.1812   -9.0868
            59  C1z C    28.1558  -19.0358
            60  C1y C    29.3282  -16.9909
            61  C1y C    21.1812  -13.1765
            62  C1z C    21.1812  -11.8133
            63  O1a O    23.5436  -11.8133
            64  C1y C    29.3282  -18.3484
            65  O2a O    28.1558  -20.3586
            66  C1a C    29.5998  -20.0178
            67  C1a C    30.5124  -16.3152
            68  C1b C    20.0027  -13.8524
            69  C1a C    19.9335  -12.3792
            70  O1a O    19.9335  -11.1260
            71  O1a O    30.5124  -19.0358
            72  C1a C    29.2532  -21.3175
            73  C1a C    20.0377  -14.9729
            74  C1a C    34.2321  -13.1885
            75  C1a C    32.9764  -15.2577
BOND        77
            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     6   7 1 #Down
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 1
            14   12  14 1 #Down
            15   13  15 1
            16   13  16 1 #Up
            17   15  17 1
            18   15  18 2
            19    9  19 1 #Up
            20    4  20 1 #Down
            21   20  21 1
            22    3  22 1 #Down
            23    2  23 1 #Down
            24    1  24 1 #Up
            25   25  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   26  31 1 #Down
            31   27  32 1
            32   27  33 1 #Down
            33   34  28 1 #Down
            34   29  35 1
            35   32  36 1 #Down
            36   32  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Down
            41   42  36 1 #Down
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1
            47   40  48 1
            48   40  49 2
            49   42  50 1
            50   42  51 1
            51   43  52 1
            52   43  53 2
            53   45  54 1
            54   45  55 1 #Down
            55   47  56 1 #Down
            56   48  57 1
            57   48  58 1 #Up
            58   50  59 1
            59   51  60 1
            60   52  61 1
            61   57  62 1
            62   57  63 1 #Up
            63   59  64 1
            64   59  65 1 #Down
            65   59  66 1
            66   60  67 1 #Up
            67   61  68 1 #Down
            68   62  69 1 #Down
            69   62  70 1 #Up
            70   64  71 1 #Down
            71   65  72 1
            72   68  73 1
            73   47  54 1
            74   60  64 1
            75   61  62 1
            76   55  74 1
            77   55  75 1


entry: D02010
name: --- - Ferric gluconate (JAN) - Ferric gluconate trihydrate
formula: 3H2O. (C6H11O7)3. Fe
remark: Therapeutic category: 3222
kcf:
ATOM        43
            1   O1a O    25.9644  -15.9625
            2   C1b C    27.1750  -15.2616
            3   C1c C    28.3855  -15.9625
            4   C1c C    29.5961  -15.2616
            5   C1c C    30.8066  -15.9625
            6   C1c C    32.0172  -15.2616
            7   C6a C    33.2277  -15.9625
            8   O0  O    34.4383  -15.2616 #-
            9   O6a O    33.2277  -17.3642
            10  O1a O    32.0172  -13.8599
            11  O1a O    29.5961  -13.8599
            12  O1a O    30.8066  -17.3642
            13  O1a O    28.3855  -17.3642
            14  Z   Fe   37.8072  -14.2842 #3+
            15  O0  O    38.9900  -16.4500
            16  O1a O    25.9644  -15.9625
            17  C1b C    27.1750  -15.2616
            18  C1c C    28.3855  -15.9625
            19  C1c C    29.5961  -15.2616
            20  O1a O    29.5961  -13.8599
            21  C1c C    30.8066  -15.9625
            22  O1a O    30.8066  -17.3642
            23  C1c C    32.0172  -15.2616
            24  O1a O    32.0172  -13.8599
            25  C6a C    33.2277  -15.9625
            26  O0  O    34.4383  -15.2616 #-
            27  O6a O    33.2277  -17.3642
            28  O1a O    28.3855  -17.3642
            29  O1a O    25.9644  -15.9625
            30  C1b C    27.1750  -15.2616
            31  C1c C    28.3855  -15.9625
            32  C1c C    29.5961  -15.2616
            33  O1a O    29.5961  -13.8599
            34  C1c C    30.8066  -15.9625
            35  O1a O    30.8066  -17.3642
            36  C1c C    32.0172  -15.2616
            37  O1a O    32.0172  -13.8599
            38  C6a C    33.2277  -15.9625
            39  O0  O    34.4383  -15.2616 #-
            40  O6a O    33.2277  -17.3642
            41  O1a O    28.3855  -17.3642
            42  O0  O    38.9900  -16.4500
            43  O0  O    38.9900  -16.4500
BOND        36
            1     3   4 1
            2     6  10 1 #Up
            3     4  11 1 #Up
            4     4   5 1
            5     5  12 1 #Up
            6     1   2 1
            7     3  13 1 #Down
            8     5   6 1
            9     6   7 1
            10    2   3 1
            11    7   8 1
            12    7   9 2
            13   18  19 1
            14   23  24 1 #Up
            15   19  20 1 #Up
            16   19  21 1
            17   21  22 1 #Up
            18   16  17 1
            19   18  28 1 #Down
            20   21  23 1
            21   23  25 1
            22   17  18 1
            23   25  26 1
            24   25  27 2
            25   31  32 1
            26   36  37 1 #Up
            27   32  33 1 #Up
            28   32  34 1
            29   34  35 1 #Up
            30   29  30 1
            31   31  41 1 #Down
            32   34  36 1
            33   36  38 1
            34   30  31 1
            35   38  39 1
            36   38  40 2


entry: D02011
name: --- - Flavin adenine dinucleotide sodium (JP15) - FAD sodium - FAD (TN)
formula: C27H31N9O15P2. 2Na
remark: Therapeutic category: 1319 3131
comment: Component of Ribomin S (TN)
kcf:
ATOM        55
            1   N4x N    20.7900  -12.8800
            2   C8y C    20.7900  -14.2800
            3   N5x N    21.9800  -14.9800
            4   C8y C    23.2400  -14.2800
            5   C8y C    23.2400  -12.8800
            6   C8y C    21.9800  -12.1800
            7   N4y N    24.4300  -14.9800
            8   C8y C    25.6200  -14.2800
            9   C8y C    25.6200  -12.8800
            10  N5x N    24.4300  -12.1800
            11  C8x C    26.8800  -14.9800
            12  C8y C    28.0700  -14.2800
            13  C8y C    28.0700  -12.8800
            14  C8x C    26.8800  -12.1800
            15  O5x O    21.9800  -10.7800
            16  O5x O    19.6000  -14.9800
            17  C1a C    29.2600  -12.1800
            18  C1a C    29.2600  -14.9800
            19  C1b C    24.4300  -17.2900
            20  C1c C    25.6200  -17.9900
            21  C1c C    26.8100  -17.2900
            22  C1c C    28.0000  -17.9900
            23  C1b C    29.1900  -17.2900
            24  O2b O    30.3800  -17.9900
            25  O1a O    25.6200  -19.3900
            26  O1a O    28.0000  -19.3900
            27  O1a O    26.8100  -15.8900
            28  P1b P    31.7800  -17.9900
            29  O2c O    33.1800  -17.9900
            30  O3b O    31.7800  -16.5900
            31  O0  O    31.7800  -19.3900 #-
            32  P1b P    34.5800  -17.9900
            33  O2b O    35.9800  -17.9900
            34  O3b O    34.5800  -16.5900
            35  O0  O    34.5800  -19.3900 #-
            36  C1y C    38.4300  -17.9900
            37  C1b C    37.2400  -17.2900
            38  C1y C    38.8500  -19.3200
            39  C1y C    40.2500  -19.3200
            40  C1y C    40.6700  -17.9900
            41  O2x O    39.5500  -17.1500
            42  O1a O    38.0100  -20.4400
            43  O1a O    41.0200  -20.5100
            44  N5x N    38.5000  -13.9300
            45  C8x C    38.5000  -15.3300
            46  N5x N    39.6900  -16.0300
            47  C8y C    40.9500  -15.3300
            48  C8y C    40.9500  -13.9300
            49  C8y C    39.6900  -13.2300
            50  N4y N    42.2800  -15.7500
            51  C8x C    43.0500  -14.6300
            52  N5x N    42.2800  -13.5100
            53  N1a N    39.6900  -11.8300
            54  Z   Na   31.5700  -20.4400 #+
            55  Z   Na   34.3700  -20.4400 #+
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: D02012
name: --- - Dihydroxyaluminum aminoacetate (JAN/USP)
formula: C2H6AlNO4. xH2O
activity: Antacid
remark: Therapeutic category: 3399
comment: Component of Bufferin (TN)
kcf:
ATOM        9
            1   Z   Al   25.3674  -15.8235
            2   O1a O    25.3603  -14.4220
            3   O1a O    24.1561  -16.5340
            4   O7a O    26.5785  -16.5218
            5   C7a C    27.7830  -15.8164
            6   C1b C    28.9944  -16.5137
            7   N1a N    30.2058  -15.8095
            8   O7a O    27.7779  -14.4150
            9   O0  O    34.9096  -15.4002
BOND        7
            1     1   2 1
            2     4   5 1
            3     5   6 1
            4     1   3 1
            5     6   7 1
            6     5   8 2
            7     1   4 1


entry: D02013
name: --- - Clemizole undecylate (JAN)
formula: C19H20ClN3. C11H22O2
remark: Therapeutic category: 2349
kcf:
ATOM        36
            1   O6a O    25.1762  -16.7754
            2   C6a C    26.3889  -16.0757
            3   C1b C    27.6016  -16.7754
            4   C1b C    28.8143  -16.0757
            5   C1b C    30.0271  -16.7754
            6   C1a C    31.2398  -16.0757
            7   O6a O    26.3889  -14.6765
            8   C8x C    15.7830  -17.3992
            9   C8x C    16.9717  -18.0857
            10  C8y C    18.1879  -17.3838
            11  C8y C    18.1881  -15.9796
            12  C8x C    16.9994  -15.2931
            13  C8x C    15.7832  -15.9949
            14  N5x N    19.5233  -17.8180
            15  C8y C    20.3489  -16.6822
            16  N4y N    19.5237  -15.5459
            17  C1b C    21.7215  -16.6825
            18  N1y N    22.4227  -15.4685
            19  C1b C    19.5237  -14.1475
            20  C8y C    18.3126  -13.4483
            21  C8x C    18.3126  -12.0268
            22  C8x C    17.1015  -11.3275
            23  C8y C    15.8905  -12.0268
            24  C8x C    15.8905  -13.4483
            25  C8x C    17.1015  -14.1475
            26  X   Cl   14.6604  -11.3163
            27  C1x C    23.8211  -15.4685
            28  C1x C    24.2532  -14.1385
            29  C1x C    23.1219  -13.3165
            30  C1x C    21.9905  -14.1385
            31  C1b C    27.6016  -16.7754
            32  C1b C    28.8143  -16.0757
            33  C1b C    27.6016  -16.7754
            34  C1b C    28.8143  -16.0757
            35  C1b C    27.6016  -16.7754
            36  C1b C    28.8143  -16.0757
BOND        38
            1     1   2 1
            2     5   6 1
            3     2   7 2
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8    12  13 2
            9     8  13 1
            10   10  14 1
            11   14  15 2
            12   15  16 1
            13   11  16 1
            14   15  17 1
            15   17  18 1
            16   16  19 1
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   20  25 1
            24   23  26 1
            25   18  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   18  30 1
            30    2   3 1
            31    3   4 1
            32    4  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36   5 1


