# drugs

entry: D00275
name: --- - Cisplatin (JP15/USP) - Platinol (TN)
formula: PtN2H6Cl2
activity: Antineoplastic
remark: Same as: C06911 Therapeutic category: 4291
kcf:
ATOM        5
            1   Z   Pt   21.0002  -15.1902
            2   X   Cl   22.4047  -15.1902
            3   X   Cl   20.9944  -16.5887
            4   N1a N    20.9944  -13.7917 #+
            5   N1a N    19.6017  -15.1844 #+
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: D00276
name: --- - Clarithromycin (JP15/USP) - Biaxin (TN) - CAM
formula: C38H69NO13
activity: Antibacterial
remark: Same as: C06912 Therapeutic category: 6149
kcf:
ATOM        52
            1   C1y C    24.1709  -17.2043
            2   C1z C    24.1709  -15.8400
            3   C1y C    22.9859  -17.8807
            4   O2a O    25.6666  -18.4812
            5   C1x C    22.9859  -15.1580
            6   C1y C    22.9859  -19.2450
            7   C1a C    21.9450  -16.9275
            8   C1y C    27.4458  -17.6943
            9   C1y C    22.9859  -13.7880
            10  O2a O    23.7258  -20.6034
            11  C1y C    21.8123  -19.9272
            12  C1y C    28.5906  -18.4120
            13  O2x O    27.4113  -16.3303
            14  C5x C    21.8123  -13.1116
            15  C1a C    24.1709  -13.1116
            16  C1y C    24.7548  -21.7190
            17  C7x C    20.6273  -19.2450
            18  C1a C    21.8123  -21.2912
            19  C1y C    29.7920  -17.7775
            20  O1a O    28.5500  -19.7801
            21  C1y C    28.6878  -15.6932
            22  C1y C    20.6273  -13.7880
            23  O5x O    21.8123  -11.7473
            24  C1x C    24.7548  -23.0776
            25  O2x O    25.9398  -21.0369
            26  O7x O    20.6273  -17.8807
            27  O7x O    19.5695  -20.1930
            28  C1x C    29.8379  -16.4196
            29  C1a C    28.7389  -14.3326
            30  C1y C    20.6273  -15.1580
            31  C1a C    19.4481  -13.1116
            32  C1z C    25.9398  -23.7654
            33  C1y C    27.1133  -21.7190
            34  C1y C    19.4481  -17.2043
            35  C1z C    19.4481  -15.8400
            36  O1a O    21.8123  -15.8400
            37  C1y C    27.1133  -23.0776
            38  O2a O    25.9398  -25.0892
            39  C1a C    28.2983  -21.0428
            40  C1b C    18.2688  -17.8807
            41  C1a C    18.1995  -16.4066
            42  O1a O    18.1995  -15.1522
            43  O1a O    28.2983  -23.7654
            44  C1a C    18.3035  -19.0021
            45  C1a C    25.3593  -16.5254
            46  C1a C    27.1615  -25.7951
            47  C1a C    24.7273  -24.4654
            48  O2a O    24.8709  -14.6276
            49  C1a C    26.2709  -14.6276
            50  N1c N    30.9997  -18.5339
            51  C1a C    32.2377  -17.8772
            52  C1a C    31.0187  -19.9487
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1 #Down
            8     5   9 1
            9     6  10 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   16  10 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   22  31 1 #Up
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Up
            39   34  40 1 #Down
            40   35  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1 #Down
            43   40  44 1
            44   21  28 1
            45   33  37 1
            46   34  35 1
            47    2  45 1 #Down
            48   38  46 1
            49   32  47 1
            50    2  48 1 #Up
            51   48  49 1
            52   19  50 1 #Down
            53   50  51 1
            54   50  52 1


entry: D00277
name: --- - Clindamycin (USAN) - Cleocin (TN)
formula: C18H33ClN2O5S
activity: Antibacterial
remark: Same as: C06914 Therapeutic category: 2634 6112
kcf:
ATOM        27
            1   C1y C    27.0705  -13.6491
            2   C1y C    27.0705  -15.0510
            3   C1y C    28.2854  -15.7519
            4   C1y C    29.5004  -15.0510
            5   C1y C    29.5004  -13.6491
            6   O2x O    28.2854  -12.9482
            7   S2a S    30.7153  -12.9482
            8   C1a C    30.7153  -11.5464
            9   O1a O    30.7153  -15.7519
            10  O1a O    28.2854  -17.1538
            11  O1a O    25.8556  -15.7519
            12  C1c C    25.8556  -12.9482
            13  N1b N    24.6406  -13.6491
            14  C1c C    25.8556  -11.5464
            15  X   Cl   24.6406  -10.8454
            16  C1a C    27.0705  -10.8454
            17  C5a C    23.4257  -12.9482
            18  C1y C    22.2107  -13.6491
            19  O5a O    23.4257  -11.5464
            20  N1y N    21.0845  -12.8541
            21  C1x C    19.9651  -13.6770
            22  C1y C    20.4120  -15.0066
            23  C1x C    21.7959  -14.9997
            24  C1a C    21.0845  -11.4541
            25  C1b C    19.7181  -16.2226
            26  C1b C    18.3400  -16.2297
            27  C1a C    17.6419  -17.4535
BOND        28
            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


entry: D00279
name: --- - Clofibrate (JP15/USP) - Atromid-S (TN)
formula: C12H15ClO3
activity: Antihyperlipidemic
remark: Same as: C06916 Therapeutic category: 2183
kcf:
ATOM        16
            1   C8y C    22.6483  -14.4413
            2   O2a O    23.9107  -13.7399
            3   C1d C    25.1030  -14.4413
            4   C7a C    26.2953  -13.7399
            5   O7a O    27.5577  -14.4413
            6   O7a O    26.2953  -12.3373
            7   C1b C    28.7500  -13.7399
            8   C1a C    29.9423  -14.4413
            9   C8x C    21.4560  -13.7399
            10  C8x C    20.1936  -14.4413
            11  C8y C    20.1936  -15.8440
            12  C8x C    21.3858  -16.5453
            13  C8x C    22.6483  -15.8440
            14  X   Cl   19.0013  -16.4752
            15  C1a C    24.1130  -15.4312
            16  C1a C    26.0929  -15.4312
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   11  14 1
            15    3  15 1
            16    3  16 1


entry: D00280
name: --- - Clonazepam (JP15/USP) - Klonopin (TN)
formula: C15H10ClN3O3
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        22
            1   C2y C    18.3334  -14.2894
            2   C8y C    17.4913  -13.1798
            3   C8y C    17.8265  -11.8230
            4   N1x N    19.0875  -11.2449
            5   N2x N    19.7392  -14.3146
            6   C5x C    20.3411  -11.8672
            7   C1x C    20.6276  -13.2359
            8   C8x C    16.8194  -10.8546
            9   C8x C    15.4774  -11.2427
            10  C8y C    15.1422  -12.5995
            11  C8x C    16.1493  -13.5676
            12  N2b N    13.7774  -12.9939 #+
            13  C8y C    17.6989  -15.5391
            14  C8x C    16.2973  -15.5391
            15  O5x O    21.4503  -11.0095
            16  C8x C    15.5973  -16.7516
            17  C8x C    16.2973  -17.9640
            18  C8x C    17.6989  -17.9640
            19  C8y C    18.3989  -16.7516
            20  X   Cl   19.8098  -16.7517
            21  O0  O    12.6477  -11.9025 #-
            22  O3a O    13.4361  -14.3745
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16    6  15 2
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 2
            22   19  20 1
            23   12  21 1
            24   12  22 2


entry: D00281
name: --- - Clonidine (JAN/USAN) - Catarpres-TTS (TN)
formula: C9H9Cl2N3
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        14
            1   C8y C     8.8200  -13.3700
            2   C8x C     8.8200  -14.7700
            3   C8x C    10.0324  -15.4700
            4   C8x C    11.2449  -14.7700
            5   C8y C    11.2449  -13.3700
            6   C8y C    10.0324  -12.6700
            7   X   Cl    7.6076  -12.6700
            8   X   Cl   12.4760  -12.6590
            9   N2b N    10.0324  -11.2702
            10  C2y C    11.2280  -10.5798
            11  N1x N    11.2280   -9.1798
            12  N1x N    12.5595  -11.0124
            13  C1x C    13.3824   -9.8798
            14  C1x C    12.5595   -8.7472
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     5   8 1
            9     6   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   11  14 1


entry: D00282
name: --- - Clotrimazole (JP15/USP) - Lotrimin (TN) - Mycelex (TN)
formula: C22H17ClN2
activity: Antifungal
remark: Same as: C06922 Therapeutic category: 2529 2655 6290
kcf:
ATOM        25
            1   C8x C    11.7600  -18.0600
            2   C8x C    11.7600  -19.4600
            3   C8x C    12.9724  -20.1600
            4   C8x C    14.1849  -19.4600
            5   C8x C    14.1849  -18.0600
            6   C8y C    12.9724  -17.3600
            7   C1d C    12.9724  -15.9600
            8   C8y C    12.9724  -14.5600
            9   C8y C    11.3400  -15.9600
            10  N4y N    14.5600  -15.9600
            11  C8y C    10.6400  -14.7476
            12  C8x C     9.2400  -14.7476
            13  C8x C     8.5400  -15.9600
            14  C8x C     9.2400  -17.1724
            15  C8x C    10.6400  -17.1724
            16  C8x C    14.1679  -13.8696
            17  C8x C    14.1678  -12.4696
            18  C8x C    12.9553  -11.7697
            19  C8x C    11.7598  -12.4601
            20  C8x C    11.7599  -13.8601
            21  C8x C    15.3829  -17.0926
            22  N5x N    16.7144  -16.6600
            23  C8x C    16.7144  -15.2600
            24  C8x C    15.3829  -14.8274
            25  X   Cl   10.6400  -13.3476
BOND        28
            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     7   8 1
            9     7   9 1
            10    7  10 1
            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    8  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22    8  20 1
            23   10  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   10  24 1
            28   11  25 1


entry: D00283
name: --- - Clozapine (JAN/USP) - Clozaril (TN)
formula: C18H19ClN4
activity: Antipsychotic
remark: Same as: C06924 Therapeutic category: 1179
kcf:
ATOM        23
            1   C2y C    17.6334  -14.2894
            2   C8y C    16.7913  -13.1798
            3   C8y C    17.1265  -11.8230
            4   N1x N    18.3875  -11.2449
            5   N2x N    19.0392  -14.3146
            6   C8y C    19.6411  -11.8672
            7   C8y C    19.9276  -13.2359
            8   C8x C    16.1194  -10.8546
            9   C8x C    14.7774  -11.2427
            10  C8x C    14.4422  -12.5995
            11  C8x C    15.4493  -13.5676
            12  C8x C    21.2588  -13.6730
            13  C8y C    22.3030  -12.7386
            14  C8x C    22.0166  -11.3699
            15  C8x C    20.6852  -10.9328
            16  N1y N    16.9989  -15.5391
            17  C1x C    15.5973  -15.5391
            18  C1x C    14.8965  -16.7529
            19  N1y N    15.5973  -17.9669
            20  C1x C    16.9989  -17.9669
            21  C1x C    17.6997  -16.7529
            22  X   Cl   23.6578  -13.1837
            23  C1a C    14.8903  -19.1909
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   13  22 1
            26   19  23 1


entry: D00285
name: --- - Co-Trimoxazole - Trimethoprim-sulfamethoxazole - Bactrim (TN)
formula: C14H18N4O3. C10H11N3O3S
remark: Therapeutic category: 6290 6419
kcf:
ATOM        38
            1   C8y C    17.7985  -15.4832
            2   C8x C    16.6120  -16.2509
            3   C8x C    17.7985  -14.0874
            4   C1b C    18.9850  -16.1811
            5   C8y C    15.3558  -15.5530
            6   C8y C    16.5422  -13.4593
            7   C8y C    20.1714  -15.4832
            8   C8y C    15.3558  -14.1572
            9   O2a O    14.1694  -16.2509
            10  O2a O    16.5422  -12.0635
            11  C8y C    21.4276  -16.1113
            12  C8x C    20.1714  -14.0176
            13  O2a O    14.0996  -13.4593
            14  C1a C    12.9132  -15.6228
            15  N5x N    22.6140  -15.4134
            16  N1a N    21.4276  -17.5072
            17  N5x N    21.3578  -13.3197
            18  C8y C    22.6140  -14.0176
            19  N1a N    23.8005  -13.2499
            20  C1a C    14.0525  -12.0643
            21  C1a C    17.7452  -11.3556
            22  C8y C    32.5183  -13.0378
            23  N1b N    31.3319  -13.7357
            24  N5x N    32.5678  -11.7075
            25  C8x C    33.8111  -13.5108
            26  S4a S    30.1453  -13.0378
            27  O2x O    33.9412  -11.3333
            28  C8y C    34.7188  -12.4690
            29  C8y C    28.9589  -13.7357
            30  O3c O    28.9589  -12.0608
            31  O3c O    31.4016  -12.0608
            32  C1a C    36.0513  -12.4473
            33  C8x C    28.9589  -15.1315
            34  C8x C    27.7725  -13.0378
            35  C8x C    27.7725  -15.8294
            36  C8x C    26.5861  -13.7357
            37  C8y C    26.5861  -15.1315
            38  N1a N    25.3996  -15.8294
BOND        40
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 2
            17   15  18 2
            18   18  19 1
            19    6   8 1
            20   17  18 1
            21   13  20 1
            22   10  21 1
            23   22  23 1
            24   22  24 2
            25   22  25 1
            26   23  26 1
            27   24  27 1
            28   25  28 2
            29   26  29 1
            30   26  30 2
            31   26  31 2
            32   28  32 1
            33   29  33 1
            34   29  34 2
            35   33  35 2
            36   34  36 1
            37   35  37 1
            38   37  38 1
            39   27  28 1
            40   36  37 2


entry: D00286
name: --- - Cyclandelate (JAN/USP) - Cyclospasmol (TN)
formula: C17H24O3
remark: Therapeutic category: 2172
kcf:
ATOM        20
            1   C8x C    13.3000  -16.1000
            2   C8x C    13.3000  -17.5000
            3   C8x C    14.5124  -18.2000
            4   C8x C    15.7249  -17.5000
            5   C8y C    15.7249  -16.1000
            6   C8x C    14.5124  -15.4000
            7   C1c C    16.9560  -15.3890
            8   C7a C    18.1612  -16.0847
            9   O1a O    16.9557  -14.0001
            10  O7a O    19.3435  -15.4019
            11  O7a O    18.1616  -17.4996
            12  C1y C    20.5375  -16.0912
            13  C1x C    20.5376  -17.4997
            14  C1z C    21.7501  -18.1996
            15  C1x C    22.9625  -17.4995
            16  C1y C    22.9623  -16.0909
            17  C1x C    21.7498  -15.3911
            18  C1a C    24.1690  -15.3941
            19  C1a C    20.7602  -19.1895
            20  C1a C    22.7401  -19.1895
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     7   9 1
            10    8  10 1
            11    8  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   16  18 1
            20   14  19 1
            21   14  20 1


entry: D00287
name: --- - Cyclophosphamide hydrate (JP15) - Cyclophosphamide (USP) - Cytoxan (TN) - Neosar (TN)
formula: C7H15Cl2N2O2P. H2O
activity: Antineoplastic; Immunosuppressant
remark: Therapeutic category: 4211
kcf:
ATOM        15
            1   P1a P    22.9658  -14.9801
            2   N1c N    22.9715  -13.5156
            3   N1x N    24.0976  -15.6395
            4   O2x O    21.8279  -15.6395
            5   O3b O    21.6997  -14.2450
            6   C1b C    21.6646  -12.8388
            7   C1b C    24.2027  -12.7220
            8   C1x C    24.0976  -16.9523
            9   C1x C    21.8279  -16.9523
            10  C1b C    20.4335  -13.6264
            11  C1b C    25.5096  -13.3990
            12  C1x C    22.9658  -17.5999
            13  X   Cl   19.1265  -12.9613
            14  X   Cl   26.7467  -12.6054
            15  O0  O    27.7975  -15.3471
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14    9  12 1


entry: D00288
name: --- - Dacarbazine (JAN/USP) - DTIC-Dome (TN)
formula: C6H10N6O
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        13
            1   C8y C    19.2500  -18.5500
            2   C8y C    19.2500  -19.9500
            3   N5x N    20.5815  -20.3826
            4   C8x C    21.4044  -19.2500
            5   N4x N    20.5815  -18.1174
            6   N2b N    18.0376  -17.8500
            7   N2b N    16.8251  -18.5500
            8   N1a N    16.8251  -19.9500
            9   C5a C    18.0376  -20.6500
            10  O5a O    18.0376  -22.0498
            11  N1c N    15.5940  -17.8390
            12  C1a C    14.3888  -18.5347
            13  C1a C    15.5943  -16.4501
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     8   9 1
            9     2   9 1
            10    9  10 2
            11    7  11 1
            12   11  12 1
            13   11  13 1


entry: D00289
name: --- - Danazol (JAN/USP) - Danocrine (TN)
formula: C22H27NO2
activity: Anterior pituitary suppressant
remark: Therapeutic category: 2499
kcf:
ATOM        25
            1   C8y C     6.0900  -20.7200
            2   C8y C     6.0900  -22.1200
            3   C2x C     7.3024  -22.8200
            4   C2y C     8.5149  -22.1200
            5   C1z C     8.5149  -20.7200
            6   C1x C     7.3024  -20.0200
            7   C1x C     9.7273  -22.8200
            8   C1x C    10.9397  -22.1200
            9   C1y C    10.9397  -20.7200
            10  C1y C     9.7273  -20.0200
            11  C1y C    12.1522  -20.0200
            12  C1z C    12.1522  -18.6200
            13  C1x C    10.9397  -17.9200
            14  C1x C     9.7273  -18.6200
            15  C8x C     4.7585  -20.2874
            16  N5x N     3.9356  -21.4200
            17  O2x O     4.7585  -22.5526
            18  C1x C    13.4837  -20.4526
            19  C1x C    14.3066  -19.3200
            20  C1z C    13.4837  -18.1874
            21  C1a C     8.5149  -19.3200
            22  C1a C    12.1522  -17.2200
            23  C3b C    14.8900  -17.9644
            24  O1a O    13.4837  -16.7874
            25  C3a C    16.2423  -17.6020
BOND        29
            1     1   2 2
            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    1  15 1
            18   15  16 2
            19   16  17 1
            20    2  17 1
            21   11  18 1
            22   18  19 1
            23   19  20 1
            24   12  20 1
            25    5  21 1 #Up
            26   12  22 1 #Up
            27   20  23 1 #Down
            28   20  24 1 #Up
            29   23  25 3


entry: D00290
formula: C21H21ClN2O8. HCl
activity: Antibacterial
remark: Same as: C06942 Therapeutic category: 2634 6152
name:
--- 
- Demethylchlortetracycline hydrochloride (JP15)
- Demeclocycline hydrochloride (USP)
- Declomycin (TN)
- DMCTC

kcf:
ATOM        33
            1   C1y C    27.8011  -14.6050
            2   C1z C    27.7894  -15.9888
            3   C1y C    29.0038  -13.9160
            4   C1x C    26.5925  -13.9044
            5   C2y C    26.5925  -16.6895
            6   C5x C    28.9863  -16.6895
            7   O1a O    27.7894  -17.3842
            8   C2y C    30.2007  -14.6167
            9   N1c N    29.0097  -12.5149
            10  C1y C    25.3840  -14.6050
            11  C2y C    25.3840  -16.0005
            12  O1a O    26.5984  -18.0964
            13  C2y C    30.1949  -16.0063
            14  O5x O    28.9806  -18.0905
            15  O1a O    31.4151  -13.9220
            16  C1a C    30.2300  -11.8202
            17  C1a C    27.8011  -11.8085
            18  C1y C    24.1697  -13.9044
            19  C5x C    24.1814  -16.7069
            20  C5a C    31.3975  -16.7069
            21  C8y C    22.9611  -14.6167
            22  O1a O    24.1697  -12.5032
            23  C8y C    22.9669  -16.0122
            24  O5x O    24.1231  -18.1081
            25  N1a N    32.6177  -16.0180
            26  O5a O    31.4617  -18.1138
            27  C8y C    21.7467  -13.9160
            28  C8y C    21.7643  -16.7186
            29  C8x C    20.5323  -14.6284
            30  X   Cl   21.7409  -12.5091
            31  C8x C    20.5440  -16.0296
            32  O1a O    21.7760  -18.1255
            33  X   Cl   35.9659  -14.7457
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1


entry: D00291
name: --- - Desmopressin
formula: C46H64N14O12S2
remark: Same as: C06944 Therapeutic category: 2419
kcf:
ATOM        74
            1   N1y N    17.3970  -17.6248
            2   C1y C    17.8214  -18.8689
            3   C5a C    17.3970  -16.3108
            4   C1x C    16.0714  -17.6480
            5   C5a C    18.9611  -19.5260
            6   C1x C    16.7632  -19.6654
            7   C1y C    18.5367  -15.6480
            8   O5a O    16.2574  -15.6480
            9   C1x C    15.6877  -18.9097
            10  N1b N    20.1006  -18.8689
            11  O5a O    18.9611  -20.8516
            12  N1x N    18.5367  -14.3281
            13  C1x C    19.6705  -16.3108
            14  C1c C    21.2460  -19.5260
            15  C5x C    19.6821  -13.6712
            16  S3x S    20.8157  -15.6480
            17  C5a C    21.2460  -20.8516
            18  C1b C    22.3855  -18.8689
            19  C1y C    19.6821  -12.3514
            20  O5x O    20.8157  -14.3281
            21  S3x S    21.9552  -16.3108
            22  N1b N    22.3855  -21.5085
            23  O5a O    20.1006  -21.5085
            24  C1b C    23.5251  -19.5260
            25  N1x N    18.5367  -11.6942
            26  C1b C    20.8157  -11.6942
            27  C1x C    23.0948  -15.6480
            28  C1b C    23.5251  -20.8516
            29  C1b C    24.6704  -18.8689
            30  C5x C    18.5367  -10.3803
            31  C5a C    21.9552  -12.3514
            32  C1x C    24.2401  -16.3108
            33  C1y C    20.5483   -9.6536
            34  O5x O    17.3970   -9.7175
            35  N1a N    23.0948  -11.6942
            36  O5a O    21.9552  -13.6712
            37  C5x C    25.3798  -15.6480
            38  N1x N    22.4087  -10.3862
            39  C1b C    20.5657   -7.9370
            40  N1x N    26.5192  -16.3108
            41  O5x O    25.3798  -14.3281
            42  C5x C    24.2809   -9.6536
            43  C1b C    19.4378   -7.2542
            44  C1y C    27.6648  -15.6480
            45  C1y C    26.5425  -10.3862
            46  O5x O    24.2926   -8.3397
            47  C5a C    18.2867   -7.9016
            48  C1b C    28.8042  -16.3108
            49  C5x C    27.6648  -13.9081
            50  C1b C    27.8158   -9.7234
            51  N1x N    26.5192  -13.2512
            52  N1a N    17.1529   -7.2272
            53  O5a O    18.2691   -9.2176
            54  C8y C    29.9438  -15.6480
            55  O5x O    28.8042  -13.2512
            56  C8y C    29.0136  -10.3164
            57  C8x C    31.0777  -16.3049
            58  C8x C    29.9379  -14.3224
            59  C8x C    29.0136  -11.6362
            60  C8x C    30.1591   -9.6594
            61  C8x C    32.2230  -15.6480
            62  C8x C    31.0777  -13.6712
            63  C8x C    30.1591  -12.2932
            64  C8x C    31.2928  -10.3164
            65  C8y C    32.2230  -14.3224
            66  C8x C    31.2928  -11.6362
            67  O1a O    33.3626  -13.6712
            68  C5a C    24.7323  -21.5497
            69  N1a N    25.9527  -20.8462
            70  O5a O    24.7314  -22.9458
            71  N1b N    25.8596  -19.5598
            72  C2c C    27.0791  -18.8602
            73  N1a N    28.2844  -19.5604
            74  N2a N    27.0830  -17.4551
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   33  39 1
            39   37  40 1
            40   37  41 2
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   44  48 1
            48   44  49 1
            49   45  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   49  55 2
            55   50  56 1
            56   54  57 2
            57   54  58 1
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 2
            64   61  65 2
            65   63  66 2
            66   65  67 1
            67    6   9 1
            68   49  51 1
            69   62  65 1
            70   64  66 1
            71   28  68 1
            72   68  69 1
            73   68  70 2
            74   29  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2


entry: D00292
name: --- - Dexamethasone (JP15/USP) - Decadron (TN)
formula: C22H29FO5
activity: Glucocorticoid
remark: Therapeutic category: 1315 2399 2454 2646
comment: Component of Stmerin-D (TN), Azimycin (TN)
kcf:
ATOM        28
            1   C2x C     6.5292  -16.7310
            2   C5x C     6.5292  -18.0917
            3   C2x C     7.7075  -18.7720
            4   C2y C     8.8859  -18.0917
            5   C1z C     8.8859  -16.7310
            6   C2x C     7.7075  -16.0507
            7   C1x C    10.0643  -18.7720
            8   C1x C    11.2426  -18.0917
            9   C1y C    11.2426  -16.7310
            10  C1z C    10.0643  -16.0507
            11  C1y C    12.4210  -16.0507
            12  C1z C    12.4210  -14.6900
            13  C1x C    11.2426  -14.0097
            14  C1y C    10.0643  -14.6900
            15  C1x C    14.7777  -16.0507
            16  C1y C    14.7777  -14.6900
            17  C1z C    13.5994  -14.0097
            18  C1a C     8.8859  -15.3703
            19  O1a O     8.8879  -14.0109
            20  C1a C    12.4210  -13.3294
            21  C1a C    15.9436  -14.0168
            22  C5a C    13.5994  -12.3089
            23  X   F    10.0643  -17.4113
            24  O1a O    14.7777  -13.1194
            25  O5x O     5.3509  -18.7720
            26  O5a O    14.7817  -11.6263
            27  C1b C    12.4249  -11.6308
            28  O1a O    11.2650  -12.3007
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1


entry: D00293
name: --- - Diazepam (JP15/USP) - Valium (TN)
formula: C16H13ClN2O
activity: Sedative-hypnotic
remark: Same as: C06948 Therapeutic category: 1124
kcf:
ATOM        20
            1   C2y C    17.4934  -14.8494
            2   C8y C    16.6513  -13.7398
            3   C8y C    16.9865  -12.3830
            4   N1y N    18.2475  -11.8049
            5   N2x N    18.8992  -14.8746
            6   C5x C    19.5011  -12.4272
            7   C1x C    19.7876  -13.7959
            8   C8x C    15.9794  -11.4146
            9   C8x C    14.6374  -11.8027
            10  C8y C    14.3022  -13.1595
            11  C8x C    15.3093  -14.1276
            12  O5x O    20.5452  -11.4928
            13  X   Cl   12.9374  -13.5539
            14  C8y C    16.8589  -16.0991
            15  C8x C    15.4573  -16.0991
            16  C1a C    18.2692  -10.4300
            17  C8x C    14.7573  -17.3116
            18  C8x C    15.4573  -18.5240
            19  C8x C    16.8589  -18.5240
            20  C8x C    17.5589  -17.3116
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2


entry: D00294
name: --- - Diazoxide (USP) - Hyperstat (TN)
formula: C8H7ClN2O2S
activity: Antihypertensive
remark: Same as: C06949 Therapeutic category: 2149
kcf:
ATOM        14
            1   C8y C    14.1400  -23.8000
            2   C8y C    14.1400  -25.2000
            3   C8x C    15.3524  -25.9000
            4   C8x C    16.5649  -25.2000
            5   C8y C    16.5649  -23.8000
            6   C8x C    15.3524  -23.1000
            7   S2x S    12.9276  -23.1000
            8   N4x N    11.7151  -23.8000
            9   C8y C    11.7151  -25.2000
            10  N5x N    12.9276  -25.9000
            11  X   Cl   17.7960  -23.0890
            12  C1a C    10.4840  -25.9110
            13  O3c O    13.9175  -22.1101
            14  O3c O    11.9376  -22.1101
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 2
            11    2  10 1
            12    5  11 1
            13    9  12 1
            14    7  13 2
            15    7  14 2


entry: D00295
name: --- - Cimetidine (JP15/USP) - Tagamet (TN)
formula: C10H16N6S
activity: Antagonist [to histamine H2 receptors]
remark: Therapeutic category: 2325
kcf:
ATOM        17
            1   C1b C    24.5609  -17.1206
            2   S2a S    25.7722  -16.4242
            3   C1b C    26.9833  -17.1206
            4   C1b C    28.1944  -16.4242
            5   N1b N    29.4055  -17.1206
            6   C2c C    30.6226  -16.4242
            7   N2b N    30.6226  -15.0201
            8   N1b N    31.8337  -17.1206
            9   C3b C    31.8337  -14.3237
            10  C1a C    33.0449  -16.4242
            11  N3a N    33.0598  -13.6286
            12  C8y C    23.3693  -16.4301
            13  N5x N    23.3693  -15.0301
            14  C8x C    22.0378  -14.5975
            15  N4x N    21.2149  -15.7301
            16  C8y C    22.0378  -16.8627
            17  C1a C    21.6042  -18.1971
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   12  16 2
            17   16  17 1


entry: D00296
name: --- - Didanosine (JAN/USAN) - Videx (TN)
formula: C10H12N4O3
activity: Antiviral
remark: Same as: C06953 Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        17
            1   C1x C    11.6900  -23.1700
            2   C1x C    13.0900  -23.1700
            3   C1y C    13.5226  -21.8385
            4   O2x O    12.3900  -21.0156
            5   C1y C    11.2574  -21.8385
            6   C1b C     9.9378  -21.4097
            7   N4y N    14.8422  -21.4097
            8   C8x C    15.3955  -20.1237
            9   C8y C    15.9010  -22.3318
            10  C8y C    17.1024  -21.6129
            11  N5x N    16.7899  -20.2483
            12  O1a O     8.8935  -22.3499
            13  N5x N    15.9229  -23.7317
            14  C8x C    17.1462  -24.4126
            15  N4x N    18.3475  -23.6937
            16  C8y C    18.3256  -22.2939
            17  O5x O    19.5346  -21.5703
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     7   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12    8  11 2
            13    6  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   10  16 1
            19   16  17 2


entry: D00297
name: --- - Digitoxin (JP15/USP) - Crystodigin (TN)
formula: C41H64O13
activity: Cardiotonic
remark: Same as: C06955 Therapeutic category: 2113
kcf:
ATOM        54
            1   O2a O    19.4524  -15.2196
            2   C1y C    20.6464  -14.4467
            3   C1x C    21.8588  -15.1467
            4   C1y C    23.0712  -14.4467
            5   C1z C    23.0712  -13.0467
            6   C1x C    21.8588  -12.3467
            7   C1x C    20.6464  -13.0467
            8   C1x C    24.2837  -15.1467
            9   C1x C    25.4961  -14.4467
            10  C1y C    25.4961  -13.0467
            11  C1y C    24.2837  -12.3467
            12  C1z C    26.7085  -12.3467
            13  C1z C    26.7085  -10.9467
            14  C1x C    25.4961  -10.2467
            15  C1x C    24.2837  -10.9467
            16  C1x C    28.0400  -12.7793
            17  C1x C    28.8629  -11.6467
            18  C1y C    28.0400  -10.5141
            19  C2y C    28.4792   -9.1611
            20  C2x C    29.8899   -9.1894
            21  C7x C    30.3544   -7.8607
            22  O7x O    29.2344   -7.0084
            23  C1x C    28.0777   -7.8101
            24  O7x O    31.6793   -7.4629
            25  C1a C    26.7085   -9.5467
            26  O1a O    26.7085  -13.7467
            27  C1a C    23.0712  -11.6467
            28  C1y C    18.2002  -14.5794
            29  O2x O    18.2002  -13.1794
            30  C1y C    16.9877  -12.4794
            31  C1y C    15.7753  -13.1794
            32  C1y C    15.7753  -14.5794
            33  C1x C    16.9877  -15.2794
            34  O2a O    14.5629  -12.4794
            35  C1y C    13.3504  -13.1794
            36  O2x O    13.3504  -14.5794
            37  O1a O    14.5629  -15.2794
            38  C1x C    12.1380  -12.4794
            39  C1y C    10.9256  -13.1794
            40  C1y C    10.9256  -14.5794
            41  C1y C    12.1380  -15.2794
            42  O1a O     9.7131  -12.4794
            43  O2x O     8.5007  -13.1794
            44  C1y C     8.5007  -14.5794
            45  O2a O     9.7131  -15.2794
            46  C1y C     7.2883  -12.4794
            47  C1y C     6.0758  -13.1794
            48  C1y C     6.0758  -14.5794
            49  C1x C     7.2883  -15.2794
            50  O1a O     4.8634  -12.4794
            51  O1a O     4.8634  -15.2794
            52  C1a C    16.9874  -11.0602
            53  C1a C    12.1376  -16.6597
            54  C1a C     7.2884  -11.0600
BOND        61
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up


entry: D00298
name: --- - Digoxin (JP15/USP) - Lanoxin (TN)
formula: C41H64O14
activity: Cardiotonic
remark: Same as: C06956 Therapeutic category: 2113
kcf:
ATOM        55
            1   O2a O    19.0116  -23.7433
            2   C1y C    20.2043  -22.9712
            3   C1x C    21.4154  -23.6705
            4   C1y C    22.6265  -22.9712
            5   C1z C    22.6265  -21.5727
            6   C1x C    21.4154  -20.8735
            7   C1x C    20.2043  -21.5727
            8   C1x C    23.8377  -23.6705
            9   C1x C    25.0488  -22.9712
            10  C1y C    25.0488  -21.5727
            11  C1y C    23.8377  -20.8735
            12  C1z C    26.2599  -20.8735
            13  C1z C    26.2599  -19.4750
            14  C1y C    25.0488  -18.7757
            15  C1x C    23.8377  -19.4750
            16  C1x C    27.5900  -21.3056
            17  C1x C    28.4120  -20.1742
            18  C1y C    27.5900  -19.0429
            19  C2y C    28.0287  -17.6913
            20  C2x C    29.4379  -17.7196
            21  C7x C    29.9019  -16.3923
            22  O7x O    28.7831  -15.5409
            23  C1x C    27.6277  -16.3417
            24  O7x O    31.2254  -15.9949
            25  C1a C    26.2599  -18.0765
            26  O1a O    26.2599  -22.2720
            27  C1a C    22.6265  -20.1742
            28  C1y C    17.7607  -23.1038
            29  O2x O    17.7607  -21.7053
            30  C1y C    16.5495  -21.0061
            31  C1y C    15.3384  -21.7053
            32  C1y C    15.3384  -23.1038
            33  C1x C    16.5495  -23.8031
            34  O2a O    14.1273  -21.0061
            35  C1y C    12.9161  -21.7053
            36  O2x O    12.9161  -23.1038
            37  O1a O    14.1273  -23.8031
            38  C1x C    11.7050  -21.0061
            39  C1y C    10.4939  -21.7053
            40  C1y C    10.4939  -23.1038
            41  C1y C    11.7050  -23.8031
            42  O1a O     9.2827  -21.0061
            43  O2x O     8.0716  -21.7053
            44  C1y C     8.0716  -23.1038
            45  O2a O     9.2827  -23.8031
            46  C1y C     6.8605  -21.0061
            47  C1y C     5.6493  -21.7053
            48  C1y C     5.6493  -23.1038
            49  C1x C     6.8605  -23.8031
            50  O1a O     4.4382  -21.0061
            51  O1a O     4.4382  -23.8031
            52  C1a C    16.5492  -19.5884
            53  C1a C    11.7046  -25.1819
            54  C1a C     6.8606  -19.5882
            55  O1a O    25.0488  -17.3757
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up
            62   14  55 1 #Up


entry: D00299
name: --- - Dihydrotachysterol (JAN/USP) - Hytakerol (TN)
formula: C28H46O
activity: Regulator [calcium]
remark: Same as: C06957 Therapeutic category: 3112
kcf:
ATOM        29
            1   C1z C    30.0870  -15.0425
            2   C1y C    30.0812  -16.4041
            3   C1y C    31.2610  -14.3674
            4   C1x C    28.9016  -14.3674
            5   C2y C    28.9073  -17.0790
            6   C1x C    32.4347  -16.4099
            7   C1x C    32.4407  -15.0482
            8   C1c C    31.2668  -13.0057
            9   C1x C    27.7218  -15.0482
            10  C2b C    28.9073  -18.4525
            11  C1x C    27.7276  -16.4099
            12  C2b C    32.4464  -12.3308
            13  C2b C    27.7276  -19.1333
            14  C2b C    33.6262  -13.0117
            15  C2y C    26.5478  -18.4466
            16  C1c C    34.8119  -12.3367
            17  C1y C    26.5478  -17.0849
            18  C1y C    25.3741  -19.1333
            19  C1c C    34.8119  -10.9691
            20  C1x C    25.3741  -16.4041
            21  C1x C    24.1885  -18.4466
            22  C1a C    35.9974  -10.2883
            23  C1a C    33.6379  -10.2824
            24  C1x C    24.1885  -17.0849
            25  O1a O    25.3775  -20.5144
            26  C1a C    26.5478  -15.6803
            27  C1a C    30.0870  -13.6379
            28  C1a C    30.0736  -12.3099
            29  C1a C    36.0370  -13.0486
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24    6   7 1
            25    9  11 1
            26   21  24 1
            27   18  25 1 #Up
            28   17  26 1 #Down
            29    1  27 1 #Up
            30    8  28 1 #Down
            31   16  29 1 #Up


entry: D00300
name: --- - Diphenhydramine (JP15) - Restamin (TN)
formula: C17H21NO
remark: Therapeutic category: 2642
kcf:
ATOM        19
            1   C1c C    30.1190  -16.7924
            2   C8y C    28.9084  -17.4966
            3   C8y C    31.3355  -17.4966
            4   O2a O    30.1249  -15.3955
            5   C8x C    28.9084  -18.8994
            6   C8x C    27.6977  -16.7924
            7   C8x C    31.3298  -18.8994
            8   C8x C    32.5403  -16.7924
            9   C1b C    31.3355  -14.6912
            10  C8x C    27.6977  -19.5919
            11  C8x C    26.4812  -17.4966
            12  C8x C    32.5403  -19.5919
            13  C8x C    33.7568  -17.4966
            14  C8x C    26.4812  -18.8994
            15  C8x C    33.7509  -18.8994
            16  C1b C    32.5712  -15.4021
            17  N1c N    33.7675  -14.7088
            18  C1a C    34.9566  -15.3928
            19  C1a C    33.7653  -13.3002
BOND        20
            1     5  10 2
            2     6  11 1
            3     7  12 1
            4     8  13 2
            5    10  14 1
            6    12  15 2
            7    11  14 2
            8    13  15 1
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 2
            14    3   7 2
            15    3   8 1
            16    4   9 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1


entry: D00301
name: --- - Diphenoxylate-atropine - Lomotil (TN)
formula: C30H32N2O2. HCl. H2SO4. C17H23NO3
remark: Therapeutic category: 2319
kcf:
ATOM        61
            1   S4a S    26.0877  -18.6785
            2   O1d O    24.6915  -18.6785
            3   O1d O    27.4839  -18.6785
            4   O3c O    26.0818  -17.2823
            5   O3c O    26.0818  -20.0747
            6   C8x C    11.0401  -18.9970
            7   C8x C    11.0401  -20.3676
            8   C8x C    12.2269  -21.0528
            9   C8x C    13.4139  -20.3676
            10  C8y C    13.4139  -18.9970
            11  C8x C    12.2269  -18.3118
            12  C8x C    15.7876  -20.3676
            13  C8y C    15.7876  -18.9970
            14  C1d C    14.6008  -18.3118
            15  C8x C    16.9746  -21.0528
            16  C8x C    18.1614  -20.3676
            17  C8x C    18.1614  -18.9970
            18  C8x C    16.9746  -18.3118
            19  C1b C    14.6008  -16.9413
            20  C1b C    15.7876  -16.2560
            21  C3b C    13.4139  -17.6265
            22  N3a N    12.2269  -16.9413
            23  N1y N    15.7876  -14.8855
            24  C1x C    16.9600  -14.2086
            25  C1x C    16.9599  -12.8381
            26  C1z C    15.7729  -12.1529
            27  C1x C    14.6006  -12.8298
            28  C1x C    14.6007  -14.2003
            29  C7a C    15.7728  -10.7740
            30  O7a O    14.5825  -10.0869
            31  O7a O    16.9563  -10.0906
            32  C8y C    13.5581  -10.9194
            33  C8x C    13.5581   -9.5489
            34  C8x C    12.3712   -8.8637
            35  C8x C    11.1844   -9.5489
            36  C8x C    11.1844  -10.9194
            37  C8x C    12.3712  -11.6047
            38  C1b C    18.1250  -10.7655
            39  C1a C    19.2881  -10.0939
            40  X   Cl   19.6817  -16.3245
            41  C1x C    24.2438  -14.7508
            42  C1x C    24.5719  -13.5791
            43  C1y C    25.4155  -14.4696
            44  C1y C    25.7436  -13.2979
            45  N1y N    24.4782  -11.9856
            46  C1x C    27.2902  -14.4696
            47  C1x C    27.0090  -13.2979
            48  C1y C    28.3213  -15.0320
            49  O7a O    29.3993  -15.9225
            50  C7a C    30.6179  -15.9225
            51  C1c C    31.2272  -14.8445
            52  O7a O    31.2272  -17.0473
            53  C8y C    32.4458  -14.8445
            54  C1b C    30.6179  -13.8134
            55  O1a O    31.2272  -12.7355
            56  C8x C    33.1520  -16.0682
            57  C8x C    34.5520  -16.0685
            58  C8x C    35.2522  -14.8562
            59  C8x C    34.5461  -13.6325
            60  C8x C    33.1461  -13.6322
            61  C1a C    23.7291  -10.8014
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   20  19 1
            21   14  21 1
            22   21  22 3
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   26  29 1
            31   29  30 2
            32   29  31 1
            33   26  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   31  38 1
            41   38  39 1
            42   41  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   43  46 1
            47   44  47 1
            48   46  48 1
            49   48  49 1 #Down
            50   49  50 1
            51   50  51 1
            52   50  52 2
            53   51  53 1
            54   51  54 1
            55   54  55 1
            56   44  45 1
            57   47  48 1
            58   53  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   53  60 1
            64   45  61 1


entry: D00302
name: --- - Dipyridamole (JP15/USP) - Persantine (TN)
formula: C24H40N8O4
activity: Vasodilator [coronary]
remark: Therapeutic category: 2171
kcf:
ATOM        36
            1   C8y C    21.7700  -17.7144
            2   C8y C    21.7700  -16.3056
            3   C8y C    20.5532  -18.4130
            4   N5x N    22.9868  -18.4130
            5   C8y C    22.9868  -15.6127
            6   N5x N    20.5532  -15.6127
            7   N1y N    20.5532  -19.8103
            8   N5x N    19.3423  -17.7144
            9   C8y C    24.1919  -17.7144
            10  N1y N    22.9868  -14.2097
            11  N5x N    24.1919  -16.3056
            12  C8y C    19.3423  -16.3056
            13  C1x C    19.3423  -20.5089
            14  C1x C    21.7700  -20.5089
            15  N1c N    25.4087  -18.4073
            16  C1x C    24.2036  -13.5111
            17  C1x C    21.7757  -13.5052
            18  N1c N    18.1313  -15.6127
            19  C1x C    19.3423  -21.9121
            20  C1x C    21.7700  -21.9121
            21  C1b C    25.4087  -19.8103
            22  C1b C    26.6139  -17.7086
            23  C1x C    24.2036  -12.1079
            24  C1x C    21.7757  -12.1079
            25  C1b C    18.1313  -14.2097
            26  C1b C    16.9204  -16.3056
            27  C1x C    20.5532  -22.6048
            28  C1b C    26.6139  -20.5148
            29  C1b C    27.8306  -18.4073
            30  C1x C    22.9925  -11.4152
            31  C1b C    16.9204  -13.5052
            32  C1b C    15.7094  -15.6127
            33  O1a O    27.8306  -19.8103
            34  O1a O    29.0415  -17.7027
            35  O1a O    15.7094  -14.2097
            36  O1a O    14.4985  -16.3056
BOND        39
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1
            26   19  27 1
            27   21  28 1
            28   22  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   31  35 1
            35   32  36 1
            36    8  12 1
            37    9  11 1
            38   20  27 1
            39   24  30 1


entry: D00303
name: --- - Disopyramide (JP15/USAN) - Rythmodan P (TN)
formula: C21H29N3O
activity: Cardiac depressant [anti-arrhythmic]
remark: Same as: C06965 Therapeutic category: 2129
kcf:
ATOM        25
            1   C8x C    22.8200  -18.9000
            2   C8x C    22.8200  -20.3000
            3   C8x C    24.0324  -21.0000
            4   N5x N    25.2449  -20.3000
            5   C8y C    25.2449  -18.9000
            6   C8x C    24.0324  -18.2000
            7   C8x C    27.6697  -20.3000
            8   C8y C    27.6697  -18.9000
            9   C1d C    26.4573  -18.2000
            10  C8x C    28.8822  -21.0000
            11  C8x C    30.0946  -20.3000
            12  C8x C    30.0946  -18.9000
            13  C8x C    28.8822  -18.2000
            14  C1b C    26.4573  -16.8000
            15  C1b C    27.6718  -16.0988
            16  C5a C    24.4049  -17.0800
            17  N1a N    24.4049  -15.6800
            18  O5a O    23.2168  -17.7786
            19  N1c N    27.6718  -14.5602
            20  C1c C    28.8679  -13.8695
            21  C1c C    26.4430  -13.8506
            22  C1a C    25.2393  -14.5455
            23  C1a C    26.4432  -12.4601
            24  C1a C    30.0553  -14.5551
            25  C1a C    28.8680  -12.4603
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   20  24 1
            26   20  25 1


entry: D00304
name: --- - Divalproex sodium (USP) - Depakote (TN)
formula: (C8H16O2. C8H15O2. Na)n
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        21
            1   C1c C    24.1322  -16.1348
            2   C1b C    22.9199  -16.8283
            3   C1b C    25.3499  -16.8283
            4   C6a C    24.1322  -14.7304
            5   C1b C    21.7079  -16.1348
            6   C1b C    26.5621  -16.1348
            7   O6a O    25.3499  -14.0311
            8   O6a O    22.9199  -14.0311
            9   C1a C    20.4900  -16.8283
            10  C1a C    27.7802  -16.8283
            11  C1c C    24.3734  -20.2590
            12  C1b C    23.1612  -20.9524
            13  C1b C    25.5854  -20.9524
            14  C6a C    24.3734  -18.8545
            15  C1b C    21.9432  -20.2590
            16  C1b C    26.8034  -20.2590
            17  O6a O    23.1612  -18.1494
            18  O0  O    25.5854  -18.1494 #-
            19  C1a C    20.7312  -20.9524
            20  C1a C    28.0154  -20.9524
            21  Z   Na   27.2502  -18.2065 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 2
            16   14  18 1
            17   15  19 1
            18   16  20 1


entry: D00305
name: --- - Dioctyl sodium sulfosuccinate (JAN) - Docusate sodium (USP) - Colace (TN)
formula: C20H37O7S. Na
activity: Stool softener; Pharmaceutic aid [surfactant]
remark: Therapeutic category: 1329
comment: Component of Vemas S (TN)
kcf:
ATOM        29
            1   C1c C    21.4510  -17.1305
            2   C7a C    22.6556  -17.8179
            3   C1b C    20.2399  -17.8179
            4   S4a S    21.4510  -15.7365
            5   O7a O    23.8602  -17.1305
            6   O7a O    22.6556  -19.2118
            7   C7a C    19.0353  -17.1305
            8   O3c O    20.0444  -15.7239
            9   O3c O    22.9269  -15.7177
            10  C1b C    25.0649  -17.8179
            11  O7a O    17.8306  -17.8179
            12  O7a O    19.0353  -15.7365
            13  C1c C    26.2697  -17.1305
            14  C1b C    16.6258  -17.1305
            15  C1b C    27.4744  -17.8179
            16  C1b C    26.2697  -15.7365
            17  C1c C    15.4212  -17.8179
            18  C1b C    28.6790  -17.1305
            19  C1a C    27.4744  -15.0365
            20  C1b C    14.2165  -17.1305
            21  C1b C    15.4212  -19.2118
            22  C1b C    29.8900  -17.8179
            23  C1b C    13.0119  -17.8179
            24  C1a C    14.2165  -19.9120
            25  C1a C    31.0947  -17.1305
            26  C1b C    11.8009  -17.1305
            27  C1a C    10.5962  -17.8179
            28  O0  O    21.4480  -14.3503 #-
            29  Z   Na   21.0700  -12.4600 #+
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1


entry: D00307
name: --- - Doxycycline (USP) - Doxycycline hydrate - Monodox (TN) - DOXY
formula: C22H24N2O8. H2O
activity: Antibacterial
remark: Therapeutic category: 6152
comment: Component of Vibramycin (TN)
kcf:
ATOM        33
            1   C1y C    21.1216  -16.6614
            2   C1z C    21.1506  -18.0502
            3   C1y C    22.3391  -15.9818
            4   C1y C    19.9277  -15.9523
            5   C2y C    19.8983  -18.7358
            6   C5x C    22.2978  -18.7653
            7   C2y C    23.5269  -16.6969
            8   C1y C    18.7103  -16.6379
            9   C2y C    18.6985  -18.0324
            10  O1a O    19.8924  -20.1364
            11  C2y C    23.5151  -18.0857
            12  O5x O    22.3208  -20.1660
            13  O1a O    24.7564  -16.0173
            14  C1y C    17.5048  -15.9345
            15  C5x C    17.4929  -18.7298
            16  C5a C    24.7149  -18.8068
            17  C8y C    16.2990  -16.6261
            18  C8y C    16.2931  -18.0265
            19  O5x O    17.4929  -20.1245
            20  N1a N    25.9383  -18.1212
            21  O5a O    24.7439  -20.2073
            22  C8x C    15.0755  -15.9286
            23  C8y C    15.0815  -18.7240
            24  C8x C    13.8699  -16.6319
            25  C8x C    13.8699  -18.0324
            26  O1a O    15.0815  -20.1245
            27  C1a C    17.5101  -14.1705
            28  N1c N    22.3622  -13.7280
            29  C1a C    23.5981  -13.0412
            30  C1a C    21.1494  -13.0011
            31  O1a O    19.9173  -14.1846
            32  O1a O    21.0956  -19.4620
            33  O0  O    29.6802  -17.2901
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1


entry: D00308
name: --- - Droperidol (JP15/USP) - Droleptan (TN) - Inapsine (TN)
formula: C22H22FN3O2
activity: Antipsychotic
remark: Therapeutic category: 1119
comment: Component of Innovar (TN)
kcf:
ATOM        28
            1   N4y N    34.7898  -14.1599
            2   C8y C    36.1337  -14.5455
            3   C2y C    33.5782  -14.8648
            4   C8y C    34.7636  -12.7484
            5   C8y C    36.9382  -13.4028
            6   C8x C    36.7369  -15.8127
            7   C1x C    33.5782  -16.2626
            8   C2x C    32.3726  -14.1599
            9   N4x N    36.0849  -12.2909
            10  O5x O    33.6158  -11.9504
            11  C8x C    38.3329  -13.5172
            12  C8x C    38.1331  -15.9387
            13  C1x C    32.3726  -16.9615
            14  C1x C    31.1553  -14.8648
            15  C8x C    38.9302  -14.7851
            16  N1y N    31.1612  -16.2626
            17  C1b C    29.9498  -16.9615
            18  C1b C    28.7325  -16.2626
            19  C1b C    27.5210  -16.9615
            20  C5a C    26.3037  -16.2626
            21  C8y C    25.0923  -16.9615
            22  O5a O    26.3037  -14.8648
            23  C8x C    23.8807  -16.2626
            24  C8x C    25.0923  -18.3593
            25  C8x C    22.6693  -16.9615
            26  C8x C    23.8866  -19.0642
            27  C8y C    22.6752  -18.3652
            28  X   F    21.4636  -19.0699
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28    5   9 1
            29   12  15 1
            30   14  16 1
            31   26  27 1


entry: D00309
name: --- - Metoprine (USAN)
formula: C11H10Cl2N4
activity: Antineoplastic
kcf:
ATOM        17
            1   C8y C    24.8034  -17.2230
            2   C8y C    23.5827  -16.5385
            3   C8y C    23.5656  -15.1383
            4   N5x N    24.7692  -14.4227
            5   C8y C    26.0598  -15.1072
            6   N5x N    26.0069  -16.5073
            7   N1a N    27.1933  -14.3915
            8   C1a C    24.7505  -18.6231
            9   N1a N    22.3449  -14.4539
            10  C8y C    22.3792  -17.2541
            11  C8x C    22.4196  -18.6543
            12  C8x C    21.1461  -19.3699
            13  C8y C    19.9254  -18.6855
            14  C8y C    19.9549  -17.2853
            15  C8x C    21.1586  -16.5697
            16  X   Cl   18.7343  -16.6009
            17  X   Cl   18.7219  -19.4011
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   14  16 1
            18   13  17 1


entry: D00311
name: --- - Estazolam (JP15/USAN) - ProSom (TN)
formula: C16H11ClN4
activity: Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C2y C    14.0634  -14.3594
            2   C8y C    13.2213  -13.2498
            3   C8y C    13.5565  -11.8930
            4   N4y N    14.8175  -11.3149
            5   N2x N    15.4692  -14.3846
            6   C8y C    16.0711  -11.9372
            7   C1x C    16.3576  -13.3059
            8   C8x C    12.5494  -10.9246
            9   C8x C    11.2074  -11.3127
            10  C8y C    10.8722  -12.6695
            11  C8x C    11.8793  -13.6376
            12  X   Cl    9.5074  -13.0639
            13  C8y C    13.4289  -15.6091
            14  C8x C    12.0273  -15.6091
            15  C8x C    11.3273  -16.8216
            16  C8x C    12.0273  -18.0340
            17  C8x C    13.4289  -18.0340
            18  C8x C    14.1289  -16.8216
            19  N5x N    17.0504  -10.9373
            20  N5x N    16.4020   -9.5570
            21  C8x C    14.8175   -9.9149
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    6  19 2
            22   19  20 1
            23    4  21 1
            24   21  20 2


entry: D00312
name: --- - Estrone sodium sulfate - Sodium estrone sulfate
formula: C18H21O5S. Na
comment: Component of Estrogens, conjugated [DR:D04070]
kcf:
ATOM        25
            1   C8x C     7.7000  -10.3600
            2   C8y C     7.7000  -11.7600
            3   C8x C     8.9124  -12.4600
            4   C8y C    10.1249  -11.7600
            5   C8y C    10.1249  -10.3600
            6   C8x C     8.9124   -9.6600
            7   C1x C    11.3373  -12.4600
            8   C1x C    12.5497  -11.7600
            9   C1y C    12.5497  -10.3600
            10  C1y C    11.3373   -9.6600
            11  C1y C    13.7622   -9.6600
            12  C1z C    13.7622   -8.2600
            13  C1x C    12.5497   -7.5600
            14  C1x C    11.3373   -8.2600
            15  C1x C    15.0937  -10.0926
            16  C1x C    15.9166   -8.9600
            17  C5x C    15.0937   -7.8274
            18  O2a O     6.4876  -12.4600
            19  S4a S     5.2921  -11.7696
            20  O0  O     4.0796  -11.0696 #-
            21  O3c O     6.0029  -10.5379
            22  O3c O     4.6035  -12.9627
            23  C1a C    13.7622   -6.8600
            24  O5x O    15.5251   -6.4999
            25  Z   Na    2.1700  -11.0600 #+
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    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   18  19 1
            23   19  20 1
            24   19  21 2
            25   19  22 2
            26   12  23 1 #Up
            27   17  24 2


entry: D00313
name: --- - Etacrynic acid (JP15) - Ethacrynic acid (USP)
formula: C13H12Cl2O4
activity: Diuretic
remark: Therapeutic category: 2139
comment: Component of Edecrin (TN)
kcf:
ATOM        19
            1   C8y C    23.0457  -16.2816
            2   C8y C    21.8340  -15.5825
            3   C5a C    24.2632  -15.5825
            4   C8x C    23.0457  -17.6796
            5   C8y C    20.6166  -16.2816
            6   X   Cl   21.8399  -14.1845
            7   C2c C    25.4747  -16.2816
            8   O5a O    24.2632  -14.1845
            9   C8x C    21.8340  -18.3844
            10  C8y C    20.6166  -17.6796
            11  X   Cl   19.4050  -15.5825
            12  C1b C    26.6805  -15.5885
            13  C2a C    25.4747  -17.6853
            14  O2a O    19.4050  -18.3844
            15  C1a C    27.8921  -16.2875
            16  C1b C    18.1935  -17.6853
            17  C6a C    16.9877  -18.3903
            18  O6a O    15.7702  -17.6853
            19  O6a O    16.9877  -19.7883
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    9  10 1


entry: D00314
name: --- - Etidronate disodium (JP15/USP) - Didronel (TN)
formula: C2H6O7P2. 2Na
activity: Bone resorption inhibitor
remark: Therapeutic category: 3999
kcf:
ATOM        13
            1   C1d C    31.3375  -15.6357
            2   P1b P    30.0326  -15.6297
            3   P1b P    32.6071  -15.6357
            4   C1a C    31.3374  -17.0721
            5   O1a O    31.3897  -14.1230
            6   O1c O    30.0326  -17.1309
            7   O0  O    28.5670  -15.5774 #-
            8   O3b O    30.0326  -14.1289
            9   O1c O    32.5953  -17.1309
            10  O0  O    34.0315  -15.6010 #-
            11  O3b O    32.6071  -14.1289
            12  Z   Na   35.3500  -15.5400 #+
            13  Z   Na   26.3900  -15.6100 #+
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2


entry: D00315
name: --- - Etodolac (JP15/USP) - Lodine (TN)
formula: C17H21NO3
activity: Anti-inflammatory
remark: Therapeutic category: 1149
kcf:
ATOM        21
            1   C8x C    11.1300  -10.7100
            2   C8x C    11.1300  -12.1100
            3   C8x C    12.3424  -12.8100
            4   C8y C    13.5549  -12.1100
            5   C8y C    13.5549  -10.7100
            6   C8y C    12.3424  -10.0100
            7   C8y C    14.8864  -12.5426
            8   C8y C    15.7093  -11.4100
            9   N4x N    14.8864  -10.2774
            10  C1b C    12.3424   -8.6102
            11  C1a C    11.1132   -7.9003
            12  C1z C    17.1093  -11.4100
            13  O2x O    17.8016  -12.6097
            14  C1x C    17.1004  -13.8240
            15  C1x C    15.6804  -13.8243
            16  C1b C    18.5093  -11.4100
            17  C6a C    19.2093  -10.1976
            18  C1a C    17.1093   -8.9851
            19  C1b C    16.4093  -10.1976
            20  O6a O    20.5798  -10.1980
            21  O6a O    18.5120   -8.9896
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15   7 1
            18   12  16 1
            19   16  17 1
            20   18  19 1
            21   12  19 1
            22   17  20 1
            23   17  21 2


entry: D00316
name: --- - Etretinate (JAN/USAN) - Tegison (TN)
formula: C23H30O3
activity: Antipsoriatic
remark: Therapeutic category: 3119
kcf:
ATOM        26
            1   C8y C    16.3849  -13.2418
            2   C8y C    15.1732  -13.9351
            3   C8y C    16.3849  -11.8378
            4   C2b C    17.5908  -13.9351
            5   C8y C    13.9556  -13.2418
            6   C1a C    15.1732  -15.3391
            7   C8x C    15.1732  -11.1387
            8   C1a C    17.5908  -11.1387
            9   C2b C    18.8027  -13.2360
            10  C8y C    13.9556  -11.8378
            11  C1a C    12.7438  -13.9409
            12  C2c C    20.0201  -13.9351
            13  O2a O    12.7438  -11.1330
            14  C2b C    21.2320  -13.2360
            15  C1a C    20.0201  -15.3333
            16  C1a C    11.5263  -11.8378
            17  C2b C    22.4436  -13.9351
            18  C2b C    23.6612  -13.2360
            19  C2c C    24.8731  -13.9292
            20  C2b C    26.0789  -13.2360
            21  C1a C    24.8731  -15.3333
            22  C7a C    27.2965  -13.9292
            23  O7a O    28.5083  -13.2301
            24  O7a O    27.2965  -15.3274
            25  C1b C    29.7259  -13.9292
            26  C1a C    30.9376  -13.2301
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26    7  10 1


entry: D00317
name: --- - Famciclovir (JAN/USAN) - Famvir (TN)
formula: C14H19N5O4
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        23
            1   C8y C    34.8453  -14.6647
            2   N4y N    33.7828  -13.7538
            3   C8y C    36.0365  -13.9348
            4   N5x N    34.8687  -16.0658
            5   C8x C    34.3199  -12.4634
            6   C1b C    32.5275  -14.5011
            7   N5x N    35.7095  -12.5743
            8   C8x C    37.3325  -14.6237
            9   C8y C    36.0890  -16.7373
            10  C1b C    31.3072  -13.8239
            11  N5x N    37.2859  -16.0193
            12  N1a N    36.1183  -18.1327
            13  C1c C    30.1103  -14.5362
            14  C1b C    28.8900  -13.8530
            15  C1b C    30.1277  -15.9316
            16  O7a O    27.6873  -14.5712
            17  O7a O    28.9308  -16.6498
            18  C7a C    26.4670  -13.8880
            19  C7a C    28.8784  -18.0452
            20  C1a C    25.2701  -14.6063
            21  O7a O    26.4494  -12.4926
            22  C1a C    27.6755  -18.7633
            23  O7a O    30.0987  -18.7284
BOND        24
            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     6  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    5   7 2
            24    9  11 1


entry: D00318
name: --- - Famotidine (JP15/USP) - Pepcid (TN)
formula: C8H15N7O2S3
activity: Antagonist [to histamine H2 receptors]
remark: Therapeutic category: 2325
kcf:
ATOM        20
            1   C8x C    20.8600   -9.3800
            2   S2x S    22.2600   -9.3800
            3   C8y C    22.6926   -8.0485
            4   N5x N    21.5600   -7.2256
            5   C8y C    20.4274   -8.0485
            6   S2a S    25.1175   -8.0485
            7   C1b C    23.9051   -7.3485
            8   C1b C    27.5424   -8.0485
            9   C1b C    26.3299   -7.3485
            10  N2b N    19.2149   -7.3485
            11  C2c C    18.0025   -8.0485
            12  N1a N    16.7901   -7.3485
            13  N2b N    29.9672   -8.0485
            14  C2c C    28.7548   -7.3485
            15  N1a N    18.0025   -9.4499
            16  N1a N    28.7548   -5.9501
            17  S4a S    29.9672   -9.4485
            18  N1a N    29.9672  -10.8485
            19  O3c O    31.3600   -9.4485
            20  O3c O    28.5600   -9.4485
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     3   7 1
            8     8   9 1
            9     6   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   13  14 2
            14    8  14 1
            15   11  15 1
            16   14  16 1
            17   13  17 1
            18   17  18 1
            19   17  19 2
            20   17  20 2


entry: D00319
name: --- - Felodipine (JAN/USP) - Plendil (TN)
formula: C18H19Cl2NO4
activity: Vasodilator
remark: Therapeutic category: 2149
kcf:
ATOM        25
            1   C1y C    23.3929  -16.6407
            2   C8y C    23.3752  -18.9159
            3   C2y C    22.2113  -15.9623
            4   C2y C    24.5742  -15.9682
            5   C8y C    22.1879  -19.5944
            6   C8x C    24.5567  -19.6061
            7   C2y C    22.2173  -14.5937
            8   C7a C    21.0240  -16.6350
            9   C2y C    24.5801  -14.6054
            10  C7a C    25.7498  -16.6524
            11  C8y C    22.1879  -20.9630
            12  X   Cl   21.0066  -18.9101
            13  C8x C    24.5508  -20.9630
            14  N1x N    23.3986  -13.9152
            15  C1a C    21.0357  -13.9095
            16  O7a O    19.8485  -15.9565
            17  O7a O    21.0240  -18.0093
            18  C1a C    25.7615  -13.9212
            19  O7a O    26.9371  -15.9799
            20  O7a O    25.7440  -18.0210
            21  C8x C    23.3635  -21.6473
            22  X   Cl   21.0006  -21.6473
            23  C1b C    18.6671  -16.6350
            24  C1a C    28.1186  -16.6641
            25  C1a C    17.4856  -15.9506
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 2
            21   11  22 1
            22   16  23 1
            23   19  24 1
            24   23  25 1
            25    9  14 1
            26   13  21 1


entry: D00320
name: --- - Fentanyl (JAN) - Duragesic (TN)
formula: C22H28N2O
remark: Therapeutic category: 8219
kcf:
ATOM        25
            1   N1c N    28.2800  -14.2100
            2   C1y C    29.5400  -14.9100
            3   C8y C    27.0900  -14.9100
            4   C5a C    28.2800  -12.8100
            5   C1x C    29.5400  -16.3100
            6   C1x C    30.7300  -14.2100
            7   C8x C    25.9000  -14.2100
            8   C8x C    27.0900  -16.3100
            9   C1b C    29.5400  -12.1100
            10  O5a O    27.0900  -12.1100
            11  C1x C    30.7300  -17.0100
            12  C1x C    31.9200  -14.9100
            13  C8x C    24.6400  -14.9100
            14  C8x C    25.8300  -17.0100
            15  C1a C    30.7300  -12.8100
            16  N1y N    31.9200  -16.3100
            17  C8x C    24.6400  -16.2400
            18  C1b C    33.1800  -17.0100
            19  C1b C    34.3700  -16.3100
            20  C8y C    35.5600  -17.0100
            21  C8x C    35.5600  -18.4100
            22  C8x C    36.8200  -16.3100
            23  C8x C    36.8200  -19.1100
            24  C8x C    38.0100  -17.0100
            25  C8x C    38.0100  -18.4100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   12  16 1
            26   14  17 1
            27   24  25 2


entry: D00321
name: --- - Finasteride (USP) - Proscar (TN) - Propecia (TN)
formula: C23H36N2O2
activity: Inhibitor [alpha reductase]
remark: Therapeutic category: 2499
kcf:
ATOM        27
            1   C2x C     4.1300  -18.7600
            2   C5x C     4.1300  -20.1600
            3   N1x N     5.3424  -20.8600
            4   C1y C     6.5549  -20.1600
            5   C1z C     6.5549  -18.7600
            6   C2x C     5.3424  -18.0600
            7   C1x C     7.7673  -20.8600
            8   C1x C     8.9797  -20.1600
            9   C1y C     8.9797  -18.7600
            10  C1y C     7.7673  -18.0600
            11  C1y C    10.1922  -18.0600
            12  C1z C    10.1922  -16.6600
            13  C1x C     8.9797  -15.9600
            14  C1x C     7.7673  -16.6600
            15  C1x C    11.5237  -18.4926
            16  C1x C    12.3466  -17.3600
            17  C1y C    11.5237  -16.2274
            18  O5x O     2.9176  -20.8600
            19  C1a C     6.5549  -17.3600
            20  C1a C    10.1922  -15.2600
            21  C5a C    11.5237  -14.8274
            22  N1b N    12.7501  -14.1190
            23  O5a O    10.3364  -14.1420
            24  C1d C    13.9640  -14.8195
            25  C1a C    15.1765  -15.5195
            26  C1a C    14.6461  -13.6370
            27  C1a C    13.2473  -16.0623
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            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    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1


entry: D00322
name: --- - Fluconazole (JAN/USAN) - Diflucan (TN)
formula: C13H12F2N6O
activity: Antifungal
remark: Therapeutic category: 6290
kcf:
ATOM        22
            1   C8x C    13.1600  -14.1400
            2   C8x C    13.1600  -15.5400
            3   C8y C    14.3724  -16.2400
            4   C8y C    15.5849  -15.5400
            5   C8x C    15.5849  -14.1400
            6   C8y C    14.3724  -13.4400
            7   X   F    14.3724  -12.0402
            8   X   F    16.8160  -16.2510
            9   C1d C    14.3724  -17.6400
            10  O1a O    14.3724  -19.0400
            11  C1b C    15.7500  -17.6400
            12  C1b C    12.9500  -17.6400
            13  N4y N    12.2500  -18.8524
            14  N4y N    16.4500  -18.8524
            15  N5x N    10.8500  -18.8524
            16  N5x N    17.8500  -18.8524
            17  C8x C    10.4174  -20.1839
            18  N5x N    11.5500  -21.0068
            19  C8x C    12.6826  -20.1839
            20  C8x C    16.0174  -20.1839
            21  N5x N    17.1500  -21.0068
            22  C8x C    18.2826  -20.1839
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     6   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13   12  13 1
            14   11  14 1
            15   13  15 1
            16   14  16 1
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   13  19 1
            21   14  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2


entry: D00323
name: --- - Flucytosine (JP15/USP) - Ancobon (TN) - 5-FC
formula: C4H4FN3O
activity: Antifungal
remark: Therapeutic category: 6290
kcf:
ATOM        9
            1   C8y C    22.2270  -17.0929
            2   C8y C    23.4436  -16.4001
            3   N5x N    22.2270  -18.4957
            4   N1a N    21.0104  -16.3943
            5   C8x C    24.6486  -17.0929
            6   X   F    23.4436  -14.9972
            7   C8y C    23.4436  -19.1943
            8   N4x N    24.6486  -18.4957
            9   O5x O    23.4436  -20.5971
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: D00324
name: --- - Flunisolide (JAN/USP) - Nasalide (TN)
formula: (C24H31FO6)2. H2O
activity: Glucocorticoid
remark: Therapeutic category: 1329
kcf:
ATOM        63
            1   C2x C    22.8614  -18.0321
            2   C5x C    22.8614  -19.4242
            3   C2x C    24.0669  -20.1202
            4   C2y C    25.2725  -19.4242
            5   C1z C    25.2725  -18.0321
            6   C2x C    24.0669  -17.3361
            7   C1y C    26.4780  -20.1202
            8   C1x C    27.6835  -19.4242
            9   C1y C    27.6835  -18.0321
            10  C1y C    26.4780  -17.3361
            11  C1y C    28.8891  -17.3361
            12  C1z C    28.8891  -15.9441
            13  C1x C    27.6835  -15.2480
            14  C1y C    26.4780  -15.9441
            15  C1x C    30.2130  -17.7662
            16  C1y C    31.0312  -16.6401
            17  C1z C    30.2130  -15.5139
            18  O5x O    21.6558  -20.1202
            19  C1a C    25.2725  -16.6401
            20  O1a O    25.2745  -15.2492
            21  C1a C    28.8891  -14.5520
            22  X   F    26.4780  -21.5122
            23  O2x O    32.3551  -16.2099
            24  C1z C    32.3551  -14.8179
            25  O2x O    31.0312  -14.3877
            26  C1a C    32.3551  -13.4179
            27  C1a C    33.7551  -14.8179
            28  C5a C    30.2130  -13.4139
            29  O5a O    31.4339  -12.7088
            30  C1b C    29.0320  -12.7324
            31  O1a O    27.8301  -13.4269
            32  O0  O    38.2900  -17.2900
            33  C2x C    22.8614  -18.0321
            34  C5x C    22.8614  -19.4242
            35  C2x C    24.0669  -20.1202
            36  C2y C    25.2725  -19.4242
            37  C1z C    25.2725  -18.0321
            38  C2x C    24.0669  -17.3361
            39  C1y C    26.4780  -17.3361
            40  C1y C    27.6835  -18.0321
            41  C1x C    27.6835  -19.4242
            42  C1y C    26.4780  -20.1202
            43  X   F    26.4780  -21.5122
            44  C1y C    28.8891  -17.3361
            45  C1z C    28.8891  -15.9441
            46  C1x C    27.6835  -15.2480
            47  C1y C    26.4780  -15.9441
            48  O1a O    25.2745  -15.2492
            49  C1z C    30.2130  -15.5139
            50  C1y C    31.0312  -16.6401
            51  C1x C    30.2130  -17.7662
            52  O2x O    32.3551  -16.2099
            53  C1z C    32.3551  -14.8179
            54  O2x O    31.0312  -14.3877
            55  C1a C    32.3551  -13.4179
            56  C1a C    33.7551  -14.8179
            57  C5a C    30.2130  -13.4139
            58  O5a O    31.4339  -12.7088
            59  C1b C    29.0320  -12.7324
            60  O1a O    27.8301  -13.4269
            61  C1a C    28.8891  -14.5520
            62  C1a C    25.2725  -16.6401
            63  O5x O    21.6558  -20.1202
BOND        70
            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    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25    7  22 1 #Down
            26   16  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   17  25 1 #Down
            30   24  26 1
            31   24  27 1
            32   17  28 1 #Up
            33   28  29 2
            34   28  30 1
            35   30  31 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 1
            41   33  38 2
            42   36  42 1
            43   42  41 1
            44   41  40 1
            45   40  39 1
            46   37  39 1
            47   40  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   39  47 1
            52   44  51 1
            53   51  50 1
            54   50  49 1
            55   45  49 1
            56   34  63 2
            57   37  62 1 #Up
            58   47  48 1 #Up
            59   45  61 1 #Up
            60   42  43 1 #Down
            61   50  52 1 #Down
            62   52  53 1
            63   53  54 1
            64   49  54 1 #Down
            65   53  55 1
            66   53  56 1
            67   49  57 1 #Up
            68   57  58 2
            69   57  59 1
            70   59  60 1


entry: D00325
name: --- - Fluocinonide (JP15/USP) - Lidex (TN)
formula: C26H32F2O7
activity: Glucocorticoid
remark: Therapeutic category: 2646
kcf:
ATOM        35
            1   C2x C    26.4618  -16.5498
            2   C5x C    26.4618  -17.9325
            3   C2x C    27.6592  -18.6239
            4   C2y C    28.8568  -17.9325
            5   C1z C    28.8568  -16.5498
            6   C2x C    27.6592  -15.8584
            7   C1y C    30.0543  -18.6239
            8   C1x C    31.2517  -17.9325
            9   C1y C    31.2517  -16.5498
            10  C1z C    30.0543  -15.8584
            11  C1y C    32.4493  -15.8584
            12  C1z C    32.4493  -14.4757
            13  C1x C    31.2517  -13.7843
            14  C1y C    30.0543  -14.4757
            15  C1x C    33.7644  -16.2857
            16  C1y C    34.5772  -15.1670
            17  C1z C    33.7644  -14.0484
            18  O2x O    35.8923  -14.7398
            19  C1z C    35.8923  -13.3570
            20  O2x O    34.5772  -12.9296
            21  O5x O    25.2644  -18.6239
            22  C1a C    28.8568  -15.1670
            23  O1a O    28.8588  -13.7855
            24  C1a C    32.4493  -13.0929
            25  C5a C    33.7644  -11.9743
            26  X   F    30.0543  -17.2412
            27  X   F    30.0543  -20.0066
            28  O5a O    34.9757  -11.2746
            29  C1b C    32.5917  -11.2973
            30  O7a O    31.4127  -11.9783
            31  C1a C    37.2750  -13.3570
            32  C1a C    35.8923  -11.9743
            33  C7a C    30.2097  -11.2838
            34  C1a C    29.0261  -11.9674
            35  O7a O    30.2092   -9.8703
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 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   16  18 1 #Down
            22   18  19 1
            23   19  20 1
            24   17  20 1 #Down
            25    2  21 2
            26    5  22 1 #Up
            27   14  23 1 #Up
            28   12  24 1 #Up
            29   17  25 1 #Up
            30   10  26 1 #Down
            31    7  27 1 #Down
            32   25  28 2
            33   25  29 1
            34   29  30 1
            35   19  31 1
            36   19  32 1
            37   30  33 1
            38   33  34 1
            39   33  35 2


entry: D00326
name: --- - Fluoxetine (USAN) - Fluoxetine (TN)
formula: C17H18F3NO
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin reuptake inhibitor
kcf:
ATOM        22
            1   C1c C    19.5445  -17.2645
            2   C8y C    19.5445  -18.6727
            3   O2a O    20.7718  -16.5573
            4   C1b C    18.3175  -16.5573
            5   C8x C    18.3117  -19.3799
            6   C8x C    20.7658  -19.3799
            7   C8y C    21.9931  -17.2645
            8   C1b C    17.1021  -17.2585
            9   C8x C    18.3117  -20.7938
            10  C8x C    20.7658  -20.7938
            11  C8x C    21.9931  -18.6727
            12  C8x C    23.2144  -16.5573
            13  N1b N    15.8748  -16.5515
            14  C8x C    19.5445  -21.5010
            15  C8x C    23.2085  -19.3799
            16  C8x C    24.4357  -17.2645
            17  C1a C    14.6535  -17.2585
            18  C8y C    24.4357  -18.6786
            19  C1d C    25.6568  -19.3856
            20  X   F    26.9717  -20.0226
            21  X   F    26.2471  -18.3863
            22  X   F    24.9673  -20.5193
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   10  14 2
            23   16  18 1


entry: D00327
name: --- - Fluoxymesterone (JP15/USP) - Halotestin (TN)
formula: C20H29FO3
activity: Androgen
remark: Therapeutic category: 2469
kcf:
ATOM        24
            1   C1x C    13.7695  -15.1216
            2   C5x C    13.7695  -16.4575
            3   C2x C    14.9648  -17.1606
            4   C2y C    16.1602  -16.4575
            5   C1z C    16.1602  -15.1216
            6   C1x C    14.9648  -14.4185
            7   C1x C    17.4257  -17.1606
            8   C1x C    18.6210  -16.4575
            9   C1y C    18.6210  -15.1216
            10  C1z C    17.4257  -14.4185
            11  C1y C    19.8163  -14.4185
            12  C1z C    19.8163  -13.0123
            13  C1x C    18.6210  -12.3092
            14  C1y C    17.4257  -13.0123
            15  C1x C    21.1521  -14.8404
            16  C1x C    21.9256  -13.7154
            17  C1z C    21.1521  -12.5904
            18  O5x O    12.5743  -17.1606
            19  C1a C    16.1602  -13.7154
            20  O1a O    16.1602  -12.3092
            21  C1a C    19.8163  -11.6061
            22  O1a O    21.1521  -10.8337
            23  X   F    17.4257  -15.7544
            24  C1a C    22.5143  -12.2254
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down


entry: D00328
name: --- - Fludroxycortide (JAN) - Flurandrenolide (USP) - Cordran (TN)
formula: C24H33FO6
activity: Glucocorticoid
remark: Therapeutic category: 2646
kcf:
ATOM        31
            1   C1x C     6.1600  -14.3500
            2   C5x C     6.1600  -15.7500
            3   C2x C     7.3724  -16.4500
            4   C2y C     8.5849  -15.7500
            5   C1z C     8.5849  -14.3500
            6   C1x C     7.3724  -13.6500
            7   C1y C     9.7973  -16.4500
            8   C1x C    11.0097  -15.7500
            9   C1y C    11.0097  -14.3500
            10  C1y C     9.7973  -13.6500
            11  C1y C    12.2222  -13.6500
            12  C1z C    12.2222  -12.2500
            13  C1x C    11.0097  -11.5500
            14  C1y C     9.7973  -12.2500
            15  C1x C    13.5537  -14.0826
            16  C1y C    14.3766  -12.9500
            17  C1z C    13.5537  -11.8174
            18  O2x O    15.7081  -12.5174
            19  C1z C    15.7081  -11.1174
            20  O2x O    14.3766  -10.6847
            21  O5x O     4.9476  -16.4500
            22  C1a C     8.5849  -12.9500
            23  O1a O     8.5869  -11.5512
            24  C1a C    12.2222  -10.8500
            25  C5a C    13.5537   -9.7874
            26  X   F     9.7973  -17.8500
            27  C1a C    15.7081   -9.7174
            28  C1a C    17.1081  -11.1174
            29  O5a O    14.7801   -9.0790
            30  C1b C    12.3664   -9.1020
            31  O1a O    11.1727   -9.7915
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     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   16  18 1 #Down
            22   18  19 1
            23   19  20 1
            24   17  20 1 #Down
            25    2  21 2
            26    5  22 1 #Up
            27   14  23 1 #Up
            28   12  24 1 #Up
            29   17  25 1 #Up
            30    7  26 1 #Down
            31   19  27 1
            32   19  28 1
            33   25  29 2
            34   25  30 1
            35   30  31 1


entry: D00329
name: --- - Flurazepam (JP15) - Insumin (TN)
formula: C21H23ClFN3O
remark: Therapeutic category: 1124
kcf:
ATOM        27
            1   C2y C    16.4531  -16.9578
            2   C8y C    15.6104  -15.8474
            3   C8y C    15.9459  -14.4897
            4   N1y N    17.2077  -13.9111
            5   N2x N    17.8599  -16.9130
            6   C5x C    18.4622  -14.5339
            7   C1x C    18.7489  -15.9036
            8   C8x C    14.9380  -13.5206
            9   C8x C    13.5951  -13.9089
            10  C8y C    13.2597  -15.2667
            11  C8x C    14.2675  -16.2355
            12  O5x O    19.5071  -13.5988
            13  X   Cl   11.8939  -15.6614
            14  C8y C    15.8182  -18.2084
            15  C8x C    14.4156  -18.2084
            16  C8x C    13.7151  -19.4217
            17  C8x C    14.4156  -20.6350
            18  C8x C    15.8182  -20.6350
            19  C8y C    16.5187  -19.4217
            20  X   F    17.9306  -19.4218
            21  C1b C    17.2295  -12.5353
            22  C1b C    18.4478  -11.8573
            23  N1c N    18.4698  -10.4300
            24  C1b C    19.7007   -9.7445
            25  C1b C    17.2758   -9.7159
            26  C1a C    16.0577  -10.3944
            27  C1a C    20.8732  -10.4458
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 1


entry: D00330
name: --- - Flurbiprofen (JP15/USP) - Ansaid (TN)
formula: C15H13FO2
activity: Analgesic; Anti-inflammatory
remark: Therapeutic category: 1149 2649
kcf:
ATOM        18
            1   C8x C    28.9100  -18.0600
            2   C8y C    28.9100  -16.6600
            3   C8x C    27.6500  -15.9600
            4   C8x C    26.4600  -16.6600
            5   C8x C    26.4600  -18.0600
            6   C8x C    27.6500  -18.7600
            7   C8y C    30.1000  -15.9600
            8   C8y C    31.2900  -16.6600
            9   C8x C    32.5500  -15.9600
            10  C8y C    32.5500  -14.5600
            11  C8x C    31.2900  -13.8600
            12  C8x C    30.1000  -14.5600
            13  X   F    31.2900  -18.0600
            14  C1c C    33.7400  -13.8600
            15  C6a C    34.9300  -14.5600
            16  C1a C    33.7400  -12.4600
            17  O6a O    34.9300  -15.9600
            18  O6a O    36.1900  -13.8600
BOND        19
            1     4   5 2
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 2
            10    8  13 1
            11   10  14 1
            12    2   7 1
            13   14  15 1
            14    1   2 1
            15   14  16 1
            16    2   3 2
            17   15  17 2
            18    3   4 1
            19   15  18 1


entry: D00331
name: --- - Furosemide (JP15/USP) - Frusemide - Lasix (TN)
formula: C12H11ClN2O5S
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        21
            1   C8y C    33.0198  -14.5445
            2   C8y C    31.8035  -15.2369
            3   C8x C    34.2301  -15.2545
            4   C6a C    33.0314  -13.1420
            5   C8x C    31.7978  -16.6395
            6   N1b N    30.5932  -14.5270
            7   C8y C    34.2185  -16.6511
            8   O6a O    31.8211  -12.4379
            9   O6a O    34.2477  -12.4553
            10  C8y C    33.0024  -17.3436
            11  C1b C    29.3827  -15.2253
            12  S4a S    35.4290  -17.3552
            13  X   Cl   32.9965  -18.7402
            14  C8y C    28.1781  -14.5153
            15  N1a N    36.6336  -18.0652
            16  O3c O    34.7364  -18.5772
            17  O3c O    36.1506  -16.1623
            18  O2x O    28.1781  -13.1153
            19  C8x C    26.8466  -12.6826
            20  C8x C    26.0237  -13.8153
            21  C8x C    26.8466  -14.9479
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   12  17 2
            17    7  10 1
            18   14  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2


entry: D00332
name: --- - Gabapentin (JAN/USAN) - Neurontin (TN)
formula: C9H17NO2
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        12
            1   C1z C    31.3507  -16.3002
            2   C1b C    31.3563  -14.8861
            3   C1x C    31.3507  -17.6970
            4   C1x C    32.5661  -15.5991
            5   C1b C    30.1645  -17.0366
            6   C6a C    30.1116  -14.2433
            7   C1x C    32.5661  -18.3982
            8   C1x C    33.7757  -16.3002
            9   N1a N    28.9314  -16.3762
            10  O6a O    30.1174  -12.8467
            11  O6a O    28.9370  -14.9972
            12  C1x C    33.7757  -17.6970
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     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  12 1


entry: D00333
name: --- - Ganciclovir (JAN/USP) - Cytovene (TN) - Vitrasert (TN)
formula: C9H13N5O4
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        18
            1   N4x N     9.4500  -15.6800
            2   C8y C     9.4500  -17.0800
            3   N5x N    10.6624  -17.7800
            4   C8y C    11.8749  -17.0800
            5   C8y C    11.8749  -15.6800
            6   C8y C    10.6624  -14.9800
            7   N4y N    13.2064  -17.5126
            8   C8x C    14.0293  -16.3800
            9   N5x N    13.2064  -15.2474
            10  C1b C    13.2064  -18.9126
            11  O2a O    14.4308  -19.6198
            12  C1c C    15.6437  -18.9198
            13  C1b C    16.8222  -19.6005
            14  C1b C    15.6444  -17.5004
            15  O1a O    18.0182  -18.9100
            16  O1a O    16.8313  -16.8155
            17  O5x O    10.6624  -13.5802
            18  N1a N     8.2376  -17.7800
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   14  16 1
            18    6  17 2
            19    2  18 1


entry: D00334
name: --- - Gemfibrozil (JAN/USP) - Lopid (TN)
formula: C15H22O3
activity: Antihyperlipidemic
remark: Therapeutic category: 2183
kcf:
ATOM        18
            1   C8y C    28.3500  -14.9800
            2   C8y C    27.0900  -14.3500
            3   C8x C    28.3500  -16.3800
            4   O2a O    29.5400  -14.2800
            5   C8x C    25.9000  -15.0500
            6   C1a C    27.0900  -12.9500
            7   C8y C    27.1600  -17.0800
            8   C1b C    30.7300  -14.9800
            9   C8x C    25.9000  -16.4500
            10  C1a C    27.1600  -18.4800
            11  C1b C    31.9200  -14.2100
            12  C1b C    33.1800  -14.9100
            13  C1d C    34.3000  -14.2100
            14  C6a C    35.5600  -14.8400
            15  C1a C    34.3000  -12.8100
            16  C1a C    34.3000  -15.7500
            17  O6a O    36.7500  -14.1400
            18  O6a O    35.5600  -16.2400
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18    7   9 1


entry: D00335
name: --- - Glipizide (USP) - Glucotrol (TN)
formula: C21H27N5O4S
activity: Antidiabetic
remark: Therapeutic category: 3961
comment:
The effects of the sulfonylureas are initiated by binding to and blocking an ATP-sensitive K+ channel, which has been cloned.

kcf:
ATOM        31
            1   C8y C    19.7695  -15.5924
            2   C8x C    20.9709  -16.2923
            3   C8x C    19.7636  -14.1985
            4   S4a S    18.5623  -16.2863
            5   C8x C    22.1840  -15.5924
            6   C8x C    20.9768  -13.4986
            7   N1b N    17.3551  -15.5924
            8   O3c O    18.5623  -17.6860
            9   O3c O    18.5797  -14.7351
            10  C8y C    22.1840  -14.1985
            11  C5a C    16.1419  -16.2863
            12  C1b C    23.3912  -13.4986
            13  N1b N    14.9349  -15.5865
            14  O5a O    16.1419  -17.6803
            15  C1b C    24.5985  -14.1985
            16  C1y C    13.7276  -16.2863
            17  N1b N    25.8055  -13.5045
            18  C1x C    13.7276  -17.6803
            19  C1x C    12.5204  -15.5865
            20  C5a C    27.0128  -14.1985
            21  C1x C    12.5204  -18.3800
            22  C1x C    11.3131  -16.2863
            23  C8y C    28.2259  -13.5045
            24  O5a O    27.0128  -15.5982
            25  C1x C    11.3131  -17.6803
            26  C8x C    28.2259  -12.1107
            27  N5x N    29.4272  -14.2044
            28  N5x N    29.4332  -11.4109
            29  C8x C    30.6404  -13.5045
            30  C8y C    30.6404  -12.1107
            31  C1a C    31.8476  -11.4109
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31    6  10 1
            32   22  25 1
            33   29  30 2


entry: D00337
name: --- - Guaifenesin (JP15/USP) - Robitussin (TN) - Hustosil (TN)
formula: C10H14O4
activity: Expectorant
remark: Therapeutic category: 2249
comment: Component of Brontex (TN), Tussi-organidin NR (TN)
kcf:
ATOM        14
            1   C8y C    21.8294  -15.7505
            2   C8y C    20.6177  -16.4495
            3   O2a O    23.0469  -16.4495
            4   C8x C    21.8294  -14.3524
            5   C8x C    19.4060  -15.7505
            6   O2a O    20.6235  -17.8476
            7   C1b C    24.2527  -15.7505
            8   C8x C    20.6177  -13.6476
            9   C8x C    19.4060  -14.3524
            10  C1a C    19.4060  -18.5583
            11  C1c C    25.4645  -16.4495
            12  C1b C    26.6818  -15.7505
            13  O1a O    25.4645  -17.8476
            14  O1a O    27.8936  -16.4436
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14    8   9 1


entry: D00338
name: --- - Halazepam (USAN) - Paxipam (TN)
formula: C17H12ClF3N2O
activity: Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        24
            1   C2y C    18.5434  -13.6594
            2   C8y C    17.7013  -12.5498
            3   C8y C    18.0365  -11.1930
            4   N1y N    19.2975  -10.6149
            5   N2x N    19.9492  -13.6846
            6   C5x C    20.5511  -11.2372
            7   C1x C    20.8376  -12.6059
            8   C8x C    17.0294  -10.2246
            9   C8x C    15.6874  -10.6127
            10  C8y C    15.3522  -11.9695
            11  C8x C    16.3593  -12.9376
            12  O5x O    21.5952  -10.3028
            13  X   Cl   13.9874  -12.3639
            14  C8y C    17.9089  -14.9091
            15  C8x C    16.5073  -14.9091
            16  C1b C    19.3192   -8.8900
            17  C1d C    20.5432   -8.2089
            18  X   F    21.7556   -7.5089
            19  X   F    21.2169   -9.3984
            20  X   F    19.8370   -6.9623
            21  C8x C    15.8073  -16.1216
            22  C8x C    16.5073  -17.3340
            23  C8x C    17.9089  -17.3340
            24  C8x C    18.6089  -16.1216
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   15  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   14  24 2


entry: D00339
name: --- - Haloprogin (JAN/USAN) - Halotex (TN)
formula: C9H4Cl3IO
activity: Antibacterial
remark: Therapeutic category: 2659
kcf:
ATOM        14
            1   C8y C    22.4430  -16.0557
            2   C8y C    22.4431  -14.6647
            3   C8x C    21.2104  -16.7132
            4   O2a O    23.6288  -16.7896
            5   C8x C    21.2515  -13.9193
            6   X   Cl   23.6757  -14.0013
            7   C8y C    20.0188  -15.9854
            8   C1b C    24.8614  -16.1322
            9   C8y C    20.0189  -14.5825
            10  X   Cl   18.7919  -16.6429
            11  C3b C    26.0472  -16.8659
            12  X   Cl   18.8272  -13.8428
            13  C3b C    27.2659  -17.6221
            14  X   I    28.4393  -18.3730
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    7   9 1
            13   11  13 3
            14   13  14 1


entry: D00340
name: --- - Hydrochlorothiazide (JP15/USP) - Esidrix (TN)
formula: C7H8ClN3O4S2
activity: Diuretic
remark: Therapeutic category: 2132
comment: Component of Esidri (TN)
kcf:
ATOM        17
            1   C8y C    22.4791  -15.9596
            2   C8y C    22.4731  -17.3165
            3   C8x C    23.6605  -15.2870
            4   S2x S    21.3034  -15.2811
            5   C8x C    23.6430  -18.0010
            6   N1x N    21.3034  -17.9950
            7   C8y C    24.8304  -15.9713
            8   N1x N    20.1278  -15.9596
            9   O3c O    19.9933  -14.4564
            10  O3c O    22.5376  -14.4564
            11  C8y C    24.8244  -17.3282
            12  C1x C    20.1278  -17.3165
            13  S4a S    26.0118  -15.2987
            14  X   Cl   26.0003  -18.0127
            15  N1a N    27.2636  -14.4623
            16  O3c O    27.1349  -16.3164
            17  O3c O    24.9357  -14.2516
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1


entry: D00342
name: --- - Idoxuridine (JP15/USP) - Herplex (TN)
formula: C9H11IN2O5
activity: Antiviral [ophthalmic]
remark: Therapeutic category: 1319
kcf:
ATOM        17
            1   C1y C    24.0382  -18.1027
            2   N4y N    25.1435  -17.3247
            3   O2x O    22.9093  -17.2838
            4   C1x C    23.6054  -19.4244
            5   C8y C    26.3542  -18.0208
            6   C8x C    25.1435  -15.9327
            7   C1y C    21.7805  -18.1027
            8   C1y C    22.2134  -19.4244
            9   N4x N    27.5532  -17.3247
            10  O5x O    26.3542  -19.4127
            11  C8y C    26.3542  -15.2368
            12  C1b C    20.5699  -17.2546
            13  O1a O    21.3945  -20.5590
            14  C8y C    27.5532  -15.9327
            15  X   I    26.3542  -13.8448
            16  O1a O    19.2306  -17.8803
            17  O5x O    28.7639  -15.2368
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1


entry: D00343
name: --- - Ifosfamide (JAN/USP) - Ifex (TN)
formula: C7H15Cl2N2O2P
activity: Antineoplastic
remark: Therapeutic category: 4211
kcf:
ATOM        14
            1   N1y N    22.8729  -16.1062
            2   P1a P    22.8729  -17.4939
            3   C1x C    21.6775  -15.4065
            4   C1b C    24.0739  -15.4124
            5   O2x O    21.6775  -18.1879
            6   N1b N    24.0739  -18.1820
            7   O3b O    22.8554  -19.0625
            8   C1x C    20.4705  -16.1062
            9   C1b C    25.2752  -16.1062
            10  C1x C    20.4705  -17.4939
            11  C1b C    25.2752  -17.4939
            12  X   Cl   26.4763  -15.4124
            13  C1b C    26.4763  -18.1820
            14  X   Cl   27.6775  -17.4882
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 1


entry: D00344
name: --- - Imipenem-cilastatin (JP15)
formula: C16H26N2O5S. C12H17N3O4S. H2O
activity: Antibacterial
remark: Therapeutic category: 6139
comment:
Mixture of IImipenem [DR:D00206] and Cilastatin [DR:D02194] Target of Imipenem is penicillin binding protein Target of Cilastatin is dehydropeptidase-I

kcf:
ATOM        45
            1   C1y C    27.0413  -14.2702
            2   C1z C    28.2462  -13.1706
            3   C1x C    25.9477  -13.1706
            4   C5a C    27.0413  -15.5802
            5   C1a C    29.4392  -13.9671
            6   C1a C    29.2474  -12.2185
            7   N1b N    25.8915  -16.2540
            8   O5a O    28.1970  -16.2540
            9   C2c C    25.8915  -17.6015
            10  C2b C    27.0413  -18.2625
            11  C6a C    24.7299  -18.2625
            12  C1b C    28.1970  -17.6015
            13  O6a O    23.5741  -17.6015
            14  O6a O    24.7299  -19.5913
            15  C1b C    29.3470  -18.2625
            16  C1b C    30.5084  -17.6015
            17  C1b C    31.6641  -18.2625
            18  S2a S    32.8011  -17.6015
            19  C1b C    33.9566  -18.2625
            20  C1c C    35.1254  -17.6015
            21  C6a C    36.2682  -18.2625
            22  N1a N    35.1254  -16.2540
            23  O6a O    36.2682  -19.5913
            24  O6a O    37.4239  -17.6015
            25  N1y N    10.6757  -17.4343
            26  C1y C    10.6700  -16.0360
            27  C2y C    12.0098  -17.8614
            28  C5x C     9.2655  -17.4402
            29  C1y C     9.2655  -16.0360
            30  C1x C    12.0040  -15.6029
            31  C2y C    12.8290  -16.7264
            32  C6a C    12.4428  -19.1898
            33  O5x O     8.2999  -18.4290
            34  C1c C     8.0427  -15.3278
            35  S2a S    14.2275  -16.7264
            36  O6a O    13.8180  -19.4764
            37  O6a O    11.4656  -20.1378
            38  C1a C     6.8256  -16.0301
            39  O1a O     8.0369  -13.9178
            40  C1b C    15.4387  -16.0301
            41  C1b C    16.6499  -16.7205
            42  N1b N    17.8553  -16.0183
            43  C2b C    19.2538  -16.0183
            44  N2a N    20.2484  -17.0130
            45  O0  O    15.8200  -21.9800
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Up
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    2   3 1
            25   25  26 1
            26   25  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   34  39 1 #Up
            39   35  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 2
            44   28  29 1
            45   30  31 1


entry: D00345
name: --- - Indapamide (JAN/USP) - Lozol (TN) - Natrix (TN)
formula: C16H16ClN3O3S
activity: Antihypertensice; Diuretic
remark: Therapeutic category: 2149
kcf:
ATOM        24
            1   C8x C    16.4080  -16.4924
            2   C8x C    16.4080  -17.8843
            3   C8x C    17.6134  -18.5803
            4   C8x C    18.8190  -17.8843
            5   C8y C    18.8190  -16.4924
            6   C8y C    17.6134  -15.7964
            7   N1y N    20.0245  -15.7964
            8   C1y C    19.5262  -14.4348
            9   C1x C    18.0723  -14.4284
            10  N1b N    21.2300  -16.4924
            11  C5a C    22.4355  -15.7964
            12  C1a C    20.3390  -13.2774
            13  C8y C    23.6841  -16.5171
            14  O5a O    22.4361  -14.4204
            15  C8x C    23.6842  -17.9198
            16  C8x C    24.8967  -18.6197
            17  C8y C    26.1091  -17.9196
            18  C8y C    26.1090  -16.5169
            19  C8x C    24.8965  -15.8170
            20  S4a S    27.3208  -15.8172
            21  X   Cl   27.3224  -18.6200
            22  N1a N    28.5332  -15.1172
            23  O3c O    26.6169  -14.5979
            24  O3c O    28.0167  -17.0226
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9   6 1
            11   10  11 1
            12    7  10 1
            13    8  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   18  20 1
            23   17  21 1
            24   20  22 1
            25   20  23 2
            26   20  24 2


entry: D00347
name: --- - Isosorbide (JP15/USP) - Ismotic (TN) - Isobide (TN)
formula: C6H10O4
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        10
            1   C1y C    23.2126  -17.4561
            2   C1y C    23.2126  -16.0767
            3   C1y C    24.4666  -17.9576
            4   O2x O    21.8333  -17.9576
            5   C1y C    21.8333  -15.7005
            6   O2x O    24.4666  -15.7005
            7   C1x C    25.3444  -16.8291
            8   O1a O    24.9682  -19.2116
            9   C1x C    20.9555  -16.8291
            10  O1a O    21.4571  -14.3212
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    5   9 1
            11    6   7 1


entry: D00348
name: --- - Isotretinoin (USP) - Accutane (TN)
formula: C20H28O2
activity: Keratolytic
kcf:
ATOM        22
            1   C2y C    18.9491  -16.7474
            2   C1z C    17.7424  -17.4412
            3   C2y C    18.9491  -15.3484
            4   C2b C    20.1557  -17.4412
            5   C1x C    16.5358  -16.7474
            6   C1a C    18.8617  -18.2455
            7   C1a C    16.4660  -18.3155
            8   C1x C    17.7424  -14.6548
            9   C1a C    20.1557  -14.6548
            10  C2b C    21.3624  -16.7416
            11  C1x C    16.5358  -15.3484
            12  C2c C    22.5690  -17.4412
            13  C2b C    23.7814  -16.7416
            14  C1a C    22.5748  -18.8343
            15  C2b C    24.9881  -17.4352
            16  C2b C    26.1947  -16.7416
            17  C2c C    27.4014  -17.4352
            18  C2b C    28.6081  -16.7357
            19  C1a C    27.4014  -18.8285
            20  C6a C    28.6081  -15.3426
            21  O6a O    29.8147  -14.6431
            22  O6a O    27.4014  -14.6489
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1


entry: D00349
name: --- - Isradipine (USP) - Dynacirc (TN)
formula: C19H21N3O5
activity: Antagonist [calcium channel]
remark: Therapeutic category: 2149
kcf:
ATOM        27
            1   C1y C     7.0000  -13.1600
            2   C2y C     8.1900  -12.4600
            3   C2y C     5.8100  -12.4600
            4   C8y C     7.0000  -15.5400
            5   C2y C     8.1900  -11.1300
            6   C7a C     9.3800  -13.1600
            7   C2y C     5.8100  -11.1300
            8   C7a C     4.6900  -13.0900
            9   C8x C     8.1900  -16.2400
            10  C8y C     5.8100  -16.2400
            11  N1x N     7.0000  -10.4300
            12  C1a C     9.3800  -10.4300
            13  O7a O    10.5000  -12.4600
            14  O7a O     9.3800  -14.4900
            15  C1a C     4.6900  -10.4300
            16  O7a O     3.5000  -12.4600
            17  O7a O     4.6900  -14.4900
            18  C8x C     8.1900  -17.5000
            19  C8y C     5.8100  -17.5000
            20  C1c C    11.6900  -13.1600
            21  C1a C     2.3100  -13.0900
            22  C8x C     7.0000  -18.2000
            23  C1a C    12.9081  -12.4699
            24  C1a C    11.6786  -14.5600
            25  N5x N     4.6117  -15.8506
            26  O2x O     3.8710  -16.8700
            27  N5x N     4.6117  -17.8894
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 2
            22    7  11 1
            23   19  22 1
            24   20  23 1
            25   20  24 1
            26   10  25 2
            27   25  26 1
            28   26  27 1
            29   19  27 2


entry: D00350
name: --- - Itraconazole (JAN/USAN) - Sporanox (TN) - Itrizole (TN)
formula: C35H38Cl2N8O4
activity: Antifungal
remark: Therapeutic category: 6290
kcf:
ATOM        49
            1   C1z C    13.8634  -17.1255
            2   C8y C    14.8081  -15.9388
            3   O2x O    15.2373  -17.3674
            4   C1b C    12.2788  -17.0865
            5   O2x O    13.2156  -18.3511
            6   C8y C    14.1133  -14.7290
            7   C8x C    16.1974  -15.9388
            8   C1y C    15.4325  -18.7490
            9   N4y N    11.2409  -18.0860
            10  C1x C    14.1756  -19.3501
            11  C8x C    14.8235  -13.5266
            12  X   Cl   12.7315  -14.7210
            13  C8x C    16.8922  -14.7367
            14  C1b C    16.6581  -19.3969
            15  C8x C     9.8588  -17.9918
            16  N5x N    11.5528  -19.5921
            17  C8y C    16.2053  -13.5346
            18  O2a O    17.5011  -18.3979
            19  N5x N     9.2421  -19.2955
            20  C8x C    10.2882  -20.2791
            21  X   Cl   16.9000  -12.3402
            22  C8y C    18.8906  -18.3979
            23  C8x C    19.5854  -17.1880
            24  C8x C    19.5930  -19.5921
            25  C8x C    20.9669  -17.1800
            26  C8x C    20.9826  -19.5844
            27  C8y C    21.6617  -18.3823
            28  N1y N    23.0513  -18.3823
            29  C1x C    23.7539  -19.5764
            30  C1x C    23.7460  -17.1723
            31  C1x C    25.1355  -19.6154
            32  C1x C    25.1355  -17.1723
            33  N1y N    25.8225  -18.3667
            34  C8y C    27.2121  -18.3667
            35  C8x C    27.9069  -19.5608
            36  C8x C    27.8990  -17.1644
            37  C8x C    29.2963  -19.5608
            38  C8x C    29.2885  -17.1567
            39  C8y C    29.9832  -18.3588
            40  N4y N    31.3727  -18.3588
            41  C8y C    32.2001  -19.4751
            42  C8x C    32.2001  -17.2348
            43  N4y N    33.5195  -19.0378
            44  O5x O    31.7787  -20.7944
            45  N5x N    33.5195  -17.6562
            46  C1c C    34.6435  -19.8576
            47  C1b C    35.9080  -19.2879
            48  C1a C    34.3167  -21.2392
            49  C1a C    37.0322  -20.1073
BOND        55
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 2
            35   34  36 1
            36   35  37 1
            37   36  38 2
            38   37  39 2
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49    8  10 1
            50   13  17 1
            51   19  20 1
            52   26  27 2
            53   32  33 1
            54   38  39 1
            55   43  45 1


entry: D00351
name: --- - Ketoconazole (JAN/USP) - Nizoral (TN)
formula: C26H28Cl2N4O4
activity: Antifungal
remark: Therapeutic category: 2655
kcf:
ATOM        36
            1   C1z C    16.6092  -16.9097
            2   C8y C    15.4102  -16.2195
            3   O2x O    17.0363  -18.2256
            4   C1b C    15.5740  -17.8163
            5   O2x O    17.7323  -16.0907
            6   C8y C    15.4102  -14.8332
            7   C8x C    14.2111  -16.9097
            8   C1y C    18.4225  -18.2256
            9   N4y N    14.1235  -17.8220
            10  C1x C    18.8611  -16.9097
            11  C8x C    14.2111  -14.1430
            12  X   Cl   16.6092  -14.1430
            13  C8x C    13.0121  -16.2195
            14  C1b C    19.8437  -18.9977
            15  C8x C    12.9946  -17.0033
            16  C8x C    13.6906  -19.1381
            17  C8y C    13.0121  -14.8332
            18  O2a O    21.2066  -18.0677
            19  C8x C    11.8716  -17.8220
            20  N5x N    12.3044  -19.1381
            21  X   Cl   11.8132  -14.1430
            22  C8y C    22.5987  -18.0736
            23  C8x C    23.2889  -19.2784
            24  C8x C    23.3006  -16.8745
            25  C8x C    24.6750  -19.2843
            26  C8x C    24.6809  -16.8803
            27  C8y C    25.3711  -18.0794
            28  N1y N    26.7513  -18.0853
            29  C1x C    27.4415  -19.2901
            30  C1x C    27.4475  -16.8920
            31  C1x C    28.8278  -19.2960
            32  C1x C    28.8336  -16.8920
            33  N1y N    29.5238  -18.0911
            34  C5a C    30.9101  -18.0270
            35  C1a C    31.5943  -19.3018
            36  O5a O    31.6060  -16.9037
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36    8  10 1
            37   13  17 2
            38   19  20 1
            39   26  27 1
            40   32  33 1


entry: D00354
name: --- - Lamotrigine (JAN/USAN) - Lamictal (TN)
formula: C9H7Cl2N5
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        16
            1   C8y C    21.7344  -17.9428
            2   C8y C    20.5227  -17.2321
            3   C8y C    21.7285  -19.3408
            4   N5x N    22.9459  -17.2378
            5   C8y C    20.5286  -15.8341
            6   C8x C    19.3053  -17.9311
            7   N5x N    22.9343  -20.0398
            8   N1a N    20.5111  -20.0281
            9   N5x N    24.1576  -17.9485
            10  C8y C    19.3169  -15.1350
            11  X   Cl   21.7461  -15.1467
            12  C8x C    18.0995  -17.2262
            13  C8y C    24.1517  -19.3465
            14  C8x C    18.0995  -15.8281
            15  X   Cl   19.3228  -13.7313
            16  N1a N    25.3633  -20.0513
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   10  14 2
            14   10  15 1
            15   13  16 1
            16    9  13 1
            17   12  14 1


entry: D00355
name: --- - Lansoprazole (JAN/USP) - Prevacid (TN)
formula: C16H14F3N3O2S
activity: Anti-ulcerative
remark: Therapeutic category: 2329
kcf:
ATOM        25
            1   C8y C    31.1938  -19.4335
            2   C8y C    30.5173  -20.6698
            3   N4x N    30.2258  -18.4189
            4   C8x C    32.5991  -19.4160
            5   N5x N    29.1294  -20.4600
            6   C8x C    31.2462  -21.8243
            7   C8y C    28.9546  -19.0604
            8   C8x C    33.3166  -20.6174
            9   C8x C    32.6458  -21.8479
            10  S4a S    27.7240  -18.3372
            11  C1b C    26.5285  -19.0721
            12  O3c O    27.6890  -16.9376
            13  C8y C    25.2514  -18.3955
            14  C8y C    24.1025  -19.1304
            15  N5x N    25.2688  -16.9959
            16  C8y C    22.8253  -18.4596
            17  C1a C    24.0909  -20.5357
            18  C8x C    24.0385  -16.3252
            19  C8x C    22.8370  -17.0600
            20  O2a O    21.6708  -19.1885
            21  C1b C    20.4403  -18.5179
            22  C1d C    19.2390  -19.2469
            23  X   F    18.0901  -20.0225
            24  X   F    20.1196  -20.2558
            25  X   F    18.3700  -18.1681
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    5   7 2
            26    8   9 1
            27   18  19 2


entry: D00356
name: --- - Latanoprost (JAN/USAN) - Xalatan (TN)
formula: C26H40O5
activity: Antiglaucoma agent
remark: Therapeutic category: 1319
kcf:
ATOM        31
            1   C1y C    20.7373  -18.0112
            2   C1y C    20.6261  -19.4207
            3   C1y C    19.4215  -17.4733
            4   C1b C    21.9419  -17.2629
            5   C1y C    19.2519  -19.7539
            6   C1b C    21.9770  -20.0463
            7   C1x C    18.5093  -18.5493
            8   O1a O    19.0940  -16.0991
            9   C2b C    23.1583  -17.9821
            10  O1a O    18.7140  -21.0638
            11  C1b C    23.1115  -19.4090
            12  C2b C    24.3863  -17.2746
            13  C1c C    24.2401  -20.0756
            14  C1b C    25.6085  -17.9821
            15  C1b C    25.3862  -19.4264
            16  O1a O    24.2284  -21.3797
            17  C1b C    26.8365  -17.2629
            18  C1b C    26.5090  -20.0931
            19  C1b C    28.0529  -17.9821
            20  C8y C    27.9008  -20.0582
            21  C7a C    29.2809  -17.2629
            22  C8x C    27.9008  -21.4676
            23  C8x C    29.1288  -19.3507
            24  O7a O    30.5089  -17.9821
            25  O7a O    29.2809  -15.8534
            26  C8x C    29.1288  -22.1751
            27  C8x C    30.3510  -20.0582
            28  C1c C    31.7311  -17.2629
            29  C8x C    30.3510  -21.4676
            30  C1a C    32.9533  -17.9821
            31  C1a C    31.7311  -15.8534
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 2
            29   28  30 1
            30   28  31 1
            31    5   7 1
            32   27  29 1


entry: D00357
name: --- - Losartan potassium (JAN/USAN) - Cozaar (TN)
formula: C22H22ClN6O. K
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        31
            1   N4y N    22.4920  -11.1792
            2   C8y C    22.9128  -12.4884
            3   C8y C    23.6142  -10.3376
            4   C1b C    21.2763  -10.4778
            5   N5x N    24.3155  -12.4884
            6   C1b C    22.0712  -13.6573
            7   C8y C    24.7363  -11.1792
            8   C1b C    23.6142   -8.9349
            9   C8y C    20.0607  -11.2260
            10  C1b C    22.6790  -14.9197
            11  X   Cl   26.0922  -10.7584
            12  O1a O    24.8298   -8.2335
            13  C8x C    20.0607  -12.6286
            14  C8x C    18.8451  -10.5246
            15  C1b C    21.8374  -16.0418
            16  C8x C    18.8917  -13.3300
            17  C8x C    17.6761  -11.3194
            18  C1a C    22.3984  -17.3509
            19  C8y C    17.6761  -12.6754
            20  C8y C    16.4605  -13.3768
            21  C8y C    15.2448  -12.6754
            22  C8x C    16.4605  -14.7794
            23  C8y C    15.2448  -11.2727
            24  C8x C    14.0292  -13.4235
            25  C8x C    15.2916  -15.4808
            26  N5x N    14.1226  -10.4778 #-
            27  N5x N    16.3669  -10.4311
            28  C8x C    14.0292  -14.8729
            29  N5x N    14.5435   -9.1219
            30  N5x N    15.8994   -9.1219
            31  Z   K    11.0368  -10.5714 #+
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2


entry: D00358
name: --- - Lidocaine (JP15/USP) - Xylocaine (TN)
formula: C14H22N2O
activity: Anesthetic [topical]
remark: Therapeutic category: 1214
comment: Component of Emla (TN), Borraza-G (TN), Dental TDZ (TN), Neriproct (TN)
kcf:
ATOM        17
            1   C8y C    23.2602  -19.0646
            2   N1b N    24.4935  -19.7778
            3   C8y C    22.0325  -19.7836
            4   C8y C    23.2602  -17.6441
            5   C5a C    25.7213  -19.0587
            6   C8x C    20.8049  -19.0646
            7   C1a C    22.0384  -21.1983
            8   C8x C    22.0325  -16.9367
            9   C1a C    24.4818  -16.9367
            10  C1b C    26.9488  -19.7778
            11  O5a O    25.7096  -17.6332
            12  C8x C    20.8049  -17.6441
            13  N1c N    28.1823  -19.0587
            14  C1b C    29.4158  -19.7778
            15  C1b C    28.1823  -17.6441
            16  C1a C    30.6317  -19.0587
            17  C1a C    29.4158  -16.9309
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1


entry: D00359
name: --- - Lovastatin (USP) - MK-803 - ML-530B - Mevacor (TN)
formula: C24H36O5
activity: Antihyperlipidemic; Inhibitor [HMG-CoA reductase]
remark: Same as: C07074 Therapeutic category: 2189
kcf:
ATOM        29
            1   C1y C    26.2681  -21.4649
            2   C1y C    25.0617  -20.7655
            3   C2y C    26.2624  -22.8577
            4   C1y C    27.4745  -20.7713
            5   O7a O    25.0617  -19.3726
            6   C1x C    23.8497  -21.4649
            7   C2x C    27.4628  -23.5627
            8   C2x C    25.0617  -23.5570
            9   C1b C    27.4803  -19.3785
            10  C1y C    28.6808  -21.4766
            11  C7a C    23.8555  -18.6733
            12  C1y C    23.8497  -22.8577
            13  C2x C    28.6750  -22.8694
            14  C1c C    22.6491  -19.3726
            15  O7a O    23.8613  -17.2805
            16  C1a C    22.6433  -23.5570
            17  C1b C    21.4427  -18.6733
            18  C1a C    22.6491  -20.7655
            19  C1a C    20.2364  -19.3669
            20  C1a C    29.8734  -20.7959
            21  C1b C    28.7139  -18.6619
            22  C1y C    28.7173  -17.2654
            23  O7x O    29.9266  -16.5712
            24  C7x C    29.9300  -15.1747
            25  C1x C    28.7223  -14.4735
            26  C1y C    27.5132  -15.1677
            27  C1x C    27.5097  -16.5641
            28  O7x O    31.1392  -14.4805
            29  O1a O    26.2978  -14.4619
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1
            19    8  12 1
            20   10  13 1
            21   10  20 1 #Up
            22    9  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 2
            31   26  29 1 #Up


entry: D00362
name: --- - Lisinopril (JP15/USP) - Prinivil (TN)
formula: C21H31N3O5. 2H2O
activity: Antihypertensive
remark: Therapeutic category: 2144 2179
kcf:
ATOM        31
            1   N1y N    28.8307  -19.7465
            2   C1y C    30.1176  -20.3139
            3   C5a C    27.6198  -20.4425
            4   C1x C    28.9827  -18.3542
            5   C1x C    31.0536  -19.2727
            6   C6a C    30.4101  -21.6828
            7   C1c C    26.4089  -19.7405
            8   O5a O    27.6198  -21.8407
            9   C1x C    30.3575  -18.0617
            10  O6a O    31.7381  -22.1155
            11  O6a O    29.3688  -22.6187
            12  N1b N    25.1923  -20.4425
            13  C1b C    26.4089  -18.3425
            14  C1c C    23.9814  -19.7405
            15  C1b C    27.6198  -17.6465
            16  C1b C    22.7704  -20.4367
            17  C6a C    23.9814  -18.3425
            18  C1b C    27.6198  -16.2425
            19  C1b C    21.5595  -19.7405
            20  O6a O    25.1980  -17.6405
            21  O6a O    22.7704  -17.6405
            22  C1b C    26.4089  -15.5405
            23  C8y C    20.3486  -20.4367
            24  N1a N    25.1980  -16.2425
            25  C8x C    20.3486  -21.8348
            26  C8x C    19.1377  -19.7348
            27  C8x C    19.1377  -22.5367
            28  C8x C    17.9211  -20.4367
            29  C8x C    17.9211  -21.8348
            30  O0  O    33.4345  -17.1842
            31  O0  O    33.4345  -19.2375
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 2
            27   26  28 1
            28   27  29 1
            29    5   9 1
            30   28  29 2


entry: D00363
name: --- - Lomustine (USAN) - CeeNU (TN)
formula: C9H16ClN3O2
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        15
            1   C1y C    23.2739  -18.3399
            2   N1b N    24.4821  -19.0345
            3   C1x C    22.0659  -19.0345
            4   C1x C    23.2739  -16.9392
            5   C5a C    25.6902  -18.3341
            6   C1x C    20.8577  -18.3399
            7   C1x C    22.0659  -16.2446
            8   N1c N    26.9043  -19.0345
            9   O5a O    25.6902  -16.9392
            10  C1x C    20.8577  -16.9392
            11  C1b C    28.1125  -18.3341
            12  N2b N    26.9043  -20.4294
            13  C1b C    29.3207  -19.0345
            14  O3a O    26.8577  -21.8826
            15  X   Cl   30.5289  -18.3341
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15    7  10 1


entry: D00364
name: --- - Loratadine (JAN/USAN) - Claritin (TN)
formula: C22H23ClN2O2
activity: Antihistaminic
remark: Therapeutic category: 4490
kcf:
ATOM        27
            1   C2y C    24.6986  -17.6406
            2   C8y C    25.9697  -17.6056
            3   C8y C    23.7831  -16.7075
            4   C2y C    24.6986  -18.8300
            5   C8y C    26.9552  -16.6317
            6   C8x C    26.3196  -18.9467
            7   C8y C    23.7948  -15.3256
            8   N5x N    22.5937  -17.4015
            9   C1x C    23.4973  -19.5297
            10  C1x C    25.8940  -19.5297
            11  C8x C    28.2904  -16.9990
            12  C1x C    26.9436  -15.3197
            13  C8x C    27.6607  -19.3140
            14  C1x C    25.4683  -14.4101
            15  C8x C    22.5937  -14.6259
            16  C8x C    21.3924  -16.7134
            17  C1x C    23.4973  -20.9175
            18  C1x C    25.8940  -20.9175
            19  C8y C    28.6462  -18.3460
            20  C8x C    21.3924  -15.3197
            21  N1y N    24.6986  -21.6056
            22  X   Cl   29.9814  -18.7076
            23  C7a C    24.6986  -22.9934
            24  O7a O    25.9056  -23.6931
            25  O7a O    23.5033  -23.6931
            26  C1b C    27.1010  -22.9934
            27  C1a C    28.3080  -23.6872
BOND        30
            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     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   15  20 2
            20   17  21 1
            21   19  22 1
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   12  14 1
            28   13  19 2
            29   16  20 1
            30   18  21 1


entry: D00365
name: --- - Lorazepam (JP15/USP) - Ativan (TN)
formula: C15H10Cl2N2O2
activity: Tranquilizer [minor]
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C2y C    26.1550  -18.5500
            2   C8y C    25.3309  -17.7792
            3   C8y C    26.1608  -19.9197
            4   N2x N    27.5957  -18.5500
            5   C8y C    25.3427  -16.3918
            6   C8x C    24.1391  -18.4788
            7   C8y C    24.9514  -20.6192
            8   C8x C    27.3526  -20.6192
            9   C1y C    28.3784  -17.7555
            10  N1x N    26.9435  -15.4669
            11  C8x C    24.1391  -15.6982
            12  C8y C    22.9295  -17.7852
            13  C8x C    24.9514  -22.0066
            14  X   Cl   23.7418  -19.9197
            15  C8x C    27.3526  -22.0066
            16  C5x C    28.3784  -16.3978
            17  O1a O    29.6650  -18.3248
            18  C8x C    22.9295  -16.3918
            19  X   Cl   21.7319  -18.4788
            20  C8x C    26.1608  -22.7004
            21  O5x O    29.5701  -15.7159
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 2
            21   10  16 1
            22   12  18 2
            23   15  20 2


entry: D00366
name: --- - Lypressin (USP) - Diapid (TN)
formula: C46H65N13O12S2
activity: Antidiuretic; Vasoconstrictor
remark: Therapeutic category: 2179
kcf:
ATOM        73
            1   N1y N    18.5426  -21.6684
            2   C1y C    18.9689  -22.9182
            3   C5a C    18.5426  -20.3485
            4   C1x C    17.2110  -21.6917
            5   C5a C    20.1137  -23.5782
            6   C1x C    17.9060  -23.7183
            7   C1y C    19.6874  -19.6827
            8   O5a O    17.3979  -19.6827
            9   C1x C    16.8256  -22.9592
            10  N1b N    21.2583  -22.9182
            11  O5a O    20.1137  -24.9098
            12  N1x N    19.6874  -18.3568
            13  C1x C    20.8263  -20.3485
            14  C1c C    22.4090  -23.5782
            15  C5x C    20.8380  -17.6970
            16  S3x S    21.9768  -19.6827
            17  C5a C    22.4090  -24.9098
            18  C1b C    23.5537  -22.9182
            19  C1y C    20.8380  -16.3711
            20  O5x O    21.9768  -18.3568
            21  S3x S    23.1214  -20.3485
            22  N1b N    23.5537  -25.5697
            23  O5a O    21.2583  -25.5697
            24  C1b C    24.6984  -23.5782
            25  N1x N    19.6874  -15.7111
            26  C1b C    21.9768  -15.7111
            27  C1x C    24.2662  -19.6827
            28  C1b C    24.6984  -24.9098
            29  C1b C    25.8490  -22.9182
            30  C5x C    19.6874  -14.3912
            31  C5a C    23.1214  -16.3711
            32  C1y C    25.4167  -20.3485
            33  C5a C    25.8490  -25.5697
            34  C1b C    26.9938  -23.5782
            35  C1y C    21.7082  -13.6612
            36  O5x O    18.5426  -13.7254
            37  N1a N    24.2662  -15.7111
            38  O5a O    23.1214  -17.6970
            39  C5x C    26.5615  -19.6827
            40  N1a N    25.4167  -21.6684
            41  N1a N    26.9938  -24.9098
            42  O5a O    25.8490  -26.8896
            43  N1a N    28.1384  -22.9182
            44  N1x N    23.5770  -14.3971
            45  C1b C    21.7256  -11.9324
            46  N1x N    27.7061  -20.3485
            47  O5x O    26.5615  -18.3568
            48  C5x C    25.4577  -13.6612
            49  C1b C    20.5925  -11.2492
            50  C1y C    28.8568  -19.6827
            51  C1y C    27.7295  -14.3971
            52  O5x O    25.4694  -12.3413
            53  C5a C    19.4362  -11.8973
            54  C1b C    30.0014  -20.3485
            55  C5x C    28.8568  -18.3568
            56  C1b C    29.0086  -13.7313
            57  N1x N    27.7061  -17.4170
            58  N1a N    18.2974  -11.2199
            59  O5a O    19.4886  -13.2232
            60  C8y C    31.1462  -19.6827
            61  O5x O    30.0014  -17.6970
            62  C8y C    30.2118  -14.3270
            63  C8x C    32.2851  -20.3425
            64  C8x C    31.1403  -18.3511
            65  C8x C    30.2118  -15.6528
            66  C8x C    31.3623  -13.6669
            67  C8x C    33.4356  -19.6827
            68  C8x C    32.2851  -17.6970
            69  C8x C    31.3623  -16.3127
            70  C8x C    32.5012  -14.3270
            71  C8y C    33.4356  -18.3511
            72  C8x C    32.5012  -15.6528
            73  O1a O    34.5804  -17.6970
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 2
            38   32  39 1
            39   32  40 1
            40   33  41 1
            41   33  42 2
            42   34  43 1
            43   35  44 1
            44   35  45 1
            45   39  46 1
            46   39  47 2
            47   44  48 1
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   50  54 1
            54   50  55 1
            55   51  56 1
            56   51  57 1
            57   53  58 1
            58   53  59 2
            59   54  60 1
            60   55  61 2
            61   56  62 1
            62   60  63 2
            63   60  64 1
            64   62  65 2
            65   62  66 1
            66   63  67 1
            67   64  68 2
            68   65  69 1
            69   66  70 2
            70   67  71 2
            71   69  72 2
            72   71  73 1
            73    6   9 1
            74   55  57 1
            75   68  71 1
            76   70  72 1


entry: D00367
name: --- - Mazindol (JAN/USP) - Sanorex (TN)
formula: C16H13ClN2O
activity: Anorexic
remark: Therapeutic category: 1190
kcf:
ATOM        20
            1   C1z C    26.5010  -18.0774
            2   N1y N    27.3416  -16.9509
            3   C8y C    25.1586  -17.6397
            4   C8y C    26.5010  -19.4315
            5   O1a O    27.9369  -18.5735
            6   C2y C    26.5127  -15.7895
            7   C1x C    28.6957  -16.5132
            8   C8y C    25.1645  -16.2272
            9   C8x C    23.9329  -18.3342
            10  C8x C    25.3278  -20.0969
            11  C8x C    27.6742  -20.0969
            12  N2x N    27.3532  -14.6454
            13  C1x C    28.7014  -15.0890
            14  C8x C    23.9387  -15.5151
            15  C8x C    22.7188  -17.6280
            16  C8x C    25.3278  -21.4510
            17  C8x C    27.6742  -21.4510
            18  C8x C    22.7247  -16.2155
            19  C8y C    26.5010  -22.1280
            20  X   Cl   26.5010  -23.5346
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 2
            19   19  20 1
            20    6   8 1
            21   12  13 1
            22   15  18 1
            23   17  19 1


entry: D00368
name: --- - Mebendazole (JAN/USP) - Vermox (TN)
formula: C16H13N3O3
activity: Anthelmintic
remark: Therapeutic category: 6429
comment: microtubule synthesis inhibitor
kcf:
ATOM        22
            1   C8y C    25.4796  -19.0752
            2   C8y C    25.4853  -17.6687
            3   C8x C    26.6993  -19.7698
            4   N5x N    24.1373  -19.5013
            5   N4x N    24.1489  -17.2311
            6   C8x C    26.6993  -16.9684
            7   C8y C    27.9074  -19.0752
            8   C8y C    23.3144  -18.3633
            9   C8x C    27.9074  -17.6687
            10  C5a C    29.1212  -19.7698
            11  N1b N    22.1354  -17.6046
            12  C8y C    30.3352  -19.0694
            13  O5a O    29.1212  -21.1762
            14  C7a C    21.0792  -18.3808
            15  C8x C    31.5433  -19.7698
            16  C8x C    30.3293  -17.6687
            17  O7a O    19.8768  -17.6046
            18  O7a O    21.0499  -19.7814
            19  C8x C    32.7571  -19.0752
            20  C8x C    31.5433  -16.9626
            21  C1a C    18.6280  -18.2465
            22  C8x C    32.7571  -17.6687
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   19  22 2
            22    5   8 1
            23    7   9 1
            24   20  22 1


entry: D00369
name: --- - Melphalan (JP15/USP) - Alkeran (TN)
formula: C13H18Cl2N2O2
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        19
            1   C8y C    26.9539  -18.7013
            2   N1c N    28.1657  -19.3946
            3   C8x C    25.7423  -19.3946
            4   C8x C    26.9539  -17.2974
            5   C1b C    28.1657  -20.7985
            6   C1b C    29.3832  -18.7013
            7   C8x C    24.5247  -18.7013
            8   C8x C    25.7423  -16.5926
            9   C1b C    26.9539  -21.5035
            10  C1b C    30.5891  -19.3946
            11  C8y C    24.5306  -17.3091
            12  X   Cl   26.9539  -22.9015
            13  X   Cl   31.8008  -18.7013
            14  C1b C    23.3188  -16.6043
            15  C1c C    22.1072  -17.3091
            16  C6a C    20.8896  -16.6043
            17  N1a N    22.1072  -18.7072
            18  O6a O    19.6837  -17.3091
            19  O6a O    20.8896  -15.2002
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19    8  11 1


entry: D00370
name: --- - Temazepam (USP) - Restoril (TN)
formula: C16H13ClN2O2
activity: Tranquilizer [minor]
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C8y C    24.5673  -17.4513
            2   C2y C    25.1825  -18.4526
            3   C8y C    24.5442  -16.1277
            4   C8x C    23.3320  -18.0895
            5   C8y C    25.1766  -19.7994
            6   N2x N    26.8690  -18.4526
            7   N1y N    26.0608  -15.2202
            8   C8x C    23.4081  -15.4252
            9   C8y C    22.1959  -17.3927
            10  C8x C    26.3302  -20.4729
            11  C8x C    24.0230  -20.4729
            12  C1y C    27.5423  -17.4454
            13  C5x C    27.5423  -16.0928
            14  C1a C    26.0608  -13.4458
            15  C8x C    22.1610  -16.0576
            16  X   Cl   21.0188  -18.0252
            17  C8x C    26.3302  -21.8021
            18  C8x C    24.0230  -21.8021
            19  O1a O    28.8834  -17.8553
            20  O5x O    28.7605  -15.4018
            21  C8x C    25.1766  -22.4697
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 2
            20   17  21 2
            21    9  15 1
            22   12  13 1
            23   18  21 1


entry: D00372
name: --- - Tiabendazole (JAN) - Thiabendazole (USP) - Mintezol (TN)
formula: C10H7N3S
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        14
            1   C8y C    24.4292  -17.9200
            2   C8y C    23.0215  -17.9200
            3   N4x N    25.2468  -19.0532
            4   N5x N    25.2468  -16.7868
            5   C8x C    22.1920  -16.7868
            6   N5x N    22.1920  -19.0532
            7   C8y C    26.5788  -18.6093
            8   C8y C    26.5788  -17.2307
            9   S2x S    20.8543  -17.2307
            10  C8x C    20.8543  -18.6093
            11  C8x C    27.7994  -19.3102
            12  C8x C    27.7994  -16.5240
            13  C8x C    29.0145  -18.6093
            14  C8x C    29.0145  -17.2307
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 2
            13   12  14 2
            14    7   8 2
            15    9  10 1
            16   13  14 1


entry: D00373
name: --- - Thioridazine (USP) - Mellaril-S (TN)
formula: C21H26N2S2
activity: Antipsychotic; Sedative-hypnotic
remark: Therapeutic category: 1172
kcf:
ATOM        25
            1   N1y N    23.3391  -17.9395
            2   C8y C    22.1103  -18.6357
            3   C8y C    24.5503  -18.6591
            4   C1b C    23.3391  -16.5293
            5   C8y C    22.1103  -20.0340
            6   C8x C    20.8934  -17.9395
            7   C8y C    24.5503  -20.0165
            8   C8x C    25.7612  -17.9570
            9   C1b C    24.5503  -15.8332
            10  S2x S    23.3391  -20.7304
            11  C8x C    20.8934  -20.7304
            12  C8x C    19.6880  -18.6591
            13  C8x C    25.7612  -20.7127
            14  C8y C    26.9900  -18.6708
            15  C1y C    24.5503  -14.4172
            16  C8x C    19.6880  -20.0165
            17  C8x C    26.9900  -19.9931
            18  N1y N    25.7789  -13.6976
            19  C1x C    23.3391  -13.7151
            20  C1x C    25.7612  -12.2934
            21  C1a C    26.9958  -14.3821
            22  C1x C    23.3391  -12.3168
            23  C1x C    24.5503  -11.6147
            24  S2a S    28.2171  -17.9641
            25  C1a C    29.4345  -18.6686
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7  10 1
            24   12  16 1
            25   14  17 1
            26   22  23 1
            27   14  24 1
            28   24  25 1


entry: D00374
name: --- - Tiotixene (JAN) - Thiothixene (USP) - Navane (TN)
formula: C23H29N3O2S2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   C8x C    15.4000  -17.1500
            2   C8x C    15.4000  -18.5500
            3   C8x C    16.6124  -19.2500
            4   C8y C    17.8249  -18.5500
            5   C8y C    17.8249  -17.1500
            6   C8x C    16.6124  -16.4500
            7   S2x S    19.0373  -19.2500
            8   C8y C    20.2497  -18.5500
            9   C8y C    20.2497  -17.1500
            10  C8y C    19.0373  -16.4500
            11  C8x C    21.4622  -19.2500
            12  C8x C    22.6746  -18.5500
            13  C8y C    22.6746  -17.1500
            14  C8x C    21.4622  -16.4500
            15  C2b C    19.0373  -15.0500
            16  C1b C    20.2518  -14.3488
            17  C1b C    20.2518  -12.9488
            18  N1y N    21.4473  -12.2584
            19  C1x C    22.6356  -12.9445
            20  C1x C    23.8480  -12.2445
            21  N1y N    23.8480  -10.8445
            22  C1x C    22.6597  -10.1584
            23  C1x C    21.4473  -10.8584
            24  C1a C    25.0744  -10.1362
            25  S4a S    23.8911  -16.4477
            26  N1c N    25.0886  -17.1392
            27  O3c O    24.8810  -15.4577
            28  O3c O    22.9011  -15.4577
            29  C1a C    26.2749  -16.4543
            30  C1a C    25.0887  -18.5497
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
            32   26  29 1
            33   26  30 1


entry: D00375
name: --- - Mephenytoin (USP) - Mesantoin (TN)
formula: C12H14N2O2
activity: Anticonvulsant
remark: Therapeutic category: 1132
kcf:
ATOM        16
            1   C1z C    25.4748  -18.9878
            2   C8y C    26.8030  -18.5569
            3   C5x C    25.0379  -20.3102
            4   N1x N    24.3446  -18.1665
            5   C1b C    26.6340  -19.7859
            6   C8x C    27.8282  -19.4889
            7   C8x C    27.0883  -17.1878
            8   N1y N    23.6456  -20.3102
            9   O5x O    25.8593  -21.4404
            10  C5x C    23.2144  -18.9878
            11  C1a C    26.6340  -21.2656
            12  C8x C    29.1564  -19.0578
            13  C8x C    28.4107  -16.7626
            14  C1a C    22.8301  -21.4404
            15  O5x O    21.8863  -18.5569
            16  C8x C    29.4476  -17.6946
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   10  15 2
            15   12  16 2
            16    8  10 1
            17   13  16 1


entry: D00376
name: --- - Meprobamate (JAN/USP) - Equanil (TN) - Miltown (TN)
formula: C9H18N2O4
activity: Sedative-hypnotic
remark: Therapeutic category: 1122
kcf:
ATOM        15
            1   C1d C    25.7132  -18.3690
            2   C1b C    26.9190  -17.6699
            3   C1b C    24.5072  -17.6699
            4   C1b C    25.7132  -19.7615
            5   C1a C    25.6723  -16.8951
            6   O7a O    28.1309  -18.3690
            7   O7a O    23.3012  -18.3690
            8   C1b C    24.5072  -20.4606
            9   C7a C    29.3369  -17.6699
            10  C7a C    22.0952  -17.6699
            11  C1a C    24.5072  -21.8530
            12  N1a N    29.3369  -16.2775
            13  O7a O    30.5429  -18.3690
            14  N1a N    20.8833  -18.3690
            15  O7a O    22.0952  -16.2775
BOND        14
            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     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2


entry: D00377
name: --- - Mesalazine (JAN) - Mesalamine (USP) - Asacol (TN) - Pentasa (TN) - Rowasa (TN)
formula: C7H7NO3
activity: Anti-inflammatory
remark: Therapeutic category: 2399
kcf:
ATOM        11
            1   C8y C    35.7000  -16.1700
            2   C8x C    35.7000  -17.5700
            3   C8y C    36.9124  -18.2700
            4   C8y C    38.1249  -17.5700
            5   C8x C    38.1249  -16.1700
            6   C8x C    36.9124  -15.4700
            7   C6a C    36.9124  -19.6700
            8   O6a O    35.6833  -20.3798
            9   O6a O    38.1080  -20.3603
            10  N1a N    34.4876  -15.4700
            11  O1a O    39.3560  -18.2810
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    1  10 1
            11    4  11 1


entry: D00378
name: --- - Timolol (USAN) - Betimol (TN)
formula: (C13H24N4O3S)2. H2O
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 1319
kcf:
ATOM        43
            1   C8y C    21.7753  -16.5973
            2   C8y C    23.1763  -16.5973
            3   N5x N    23.6092  -15.2649
            4   S2x S    22.4758  -14.4414
            5   N5x N    21.3424  -15.2649
            6   N1y N    20.9518  -17.7308
            7   O2a O    23.9998  -17.7308
            8   C1b C    25.4114  -17.7227
            9   C1c C    26.1186  -18.9315
            10  C1x C    19.5507  -17.7308
            11  C1x C    18.8502  -18.9442
            12  O2x O    19.5507  -20.1575
            13  C1x C    20.9518  -20.1575
            14  C1x C    21.6523  -18.9442
            15  C1b C    27.5194  -18.9234
            16  N1b N    28.2207  -20.1219
            17  C1d C    29.6210  -20.1138
            18  O1a O    25.4346  -20.1319
            19  C1a C    31.0220  -20.1138
            20  C1a C    29.6169  -18.6989
            21  C1a C    29.6251  -21.5010
            22  O0  O    36.1200  -18.2000
            23  C8y C    21.7753  -16.5973
            24  C8y C    23.1763  -16.5973
            25  N5x N    23.6092  -15.2649
            26  S2x S    22.4758  -14.4414
            27  N5x N    21.3424  -15.2649
            28  O2a O    23.9998  -17.7308
            29  C1b C    25.4114  -17.7227
            30  C1c C    26.1186  -18.9315
            31  C1b C    27.5194  -18.9234
            32  N1b N    28.2207  -20.1219
            33  C1d C    29.6210  -20.1138
            34  C1a C    31.0220  -20.1138
            35  C1a C    29.6169  -18.6989
            36  C1a C    29.6251  -21.5010
            37  O1a O    25.4346  -20.1319
            38  N1y N    20.9518  -17.7308
            39  C1x C    19.5507  -17.7308
            40  C1x C    18.8502  -18.9442
            41  O2x O    19.5507  -20.1575
            42  C1x C    20.9518  -20.1575
            43  C1x C    21.6523  -18.9442
BOND        44
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    6  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19    9  18 1 #Down
            20   17  19 1
            21   17  20 1
            22   17  21 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   23  27 2
            28   23  38 1
            29   24  28 1
            30   28  29 1
            31   29  30 1
            32   38  39 1
            33   39  40 1
            34   40  41 1
            35   41  42 1
            36   42  43 1
            37   38  43 1
            38   30  31 1
            39   31  32 1
            40   32  33 1
            41   30  37 1 #Down
            42   33  34 1
            43   33  35 1
            44   33  36 1


entry: D00379
name: --- - Tolazamide (JP15/USP) - Tolinase (TN)
formula: C14H21N3O3S
activity: Antidiabetic
remark: Therapeutic category: 3961
kcf:
ATOM        21
            1   C8y C    29.1900  -12.6000
            2   C8x C    29.1900  -14.0000
            3   C8x C    30.3800  -14.7000
            4   C8y C    31.6400  -14.0000
            5   C8x C    31.6400  -12.6000
            6   C8x C    30.3800  -11.9000
            7   C1a C    32.8300  -14.7000
            8   S4a S    28.0000  -11.9000
            9   N1b N    26.8100  -12.6000
            10  C5a C    25.6200  -11.9000
            11  N1b N    24.4300  -12.6000
            12  N1y N    23.2400  -11.9000
            13  O5a O    25.6200  -10.5000
            14  O3c O    28.9800  -10.9200
            15  O3c O    27.0200  -10.9200
            16  C1x C    23.2400  -10.5000
            17  C1x C    22.1200   -9.5900
            18  C1x C    20.7900   -9.9400
            19  C1x C    20.1600  -11.2000
            20  C1x C    20.7900  -12.4600
            21  C1x C    22.1200  -12.7400
BOND        22
            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     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14    8  14 2
            15    8  15 2
            16   18  19 1
            17   16  12 1
            18   19  20 1
            19   17  18 1
            20   12  21 1
            21   16  17 1
            22   20  21 1


entry: D00381
name: --- - Tolnaftate (JP15/USP) - Tinactin (TN) - Separin (TN)
formula: C19H17NOS
activity: Antifungal
remark: Therapeutic category: 2659
kcf:
ATOM        22
            1   C8y C    29.1650  -16.5497
            2   C8y C    29.1650  -17.9549
            3   C8x C    27.9463  -15.8499
            4   C8x C    30.3837  -15.8499
            5   C8x C    27.9522  -18.6487
            6   C8x C    30.3779  -18.6546
            7   C8x C    26.7393  -16.5497
            8   C8x C    31.5966  -16.5497
            9   C8y C    26.7452  -17.9489
            10  C8x C    31.5907  -17.9606
            11  O2a O    25.5324  -18.6487
            12  C2c C    24.3138  -17.9549
            13  N1c N    23.1068  -18.6487
            14  S0  S    24.3138  -16.5554
            15  C8y C    21.8938  -17.9549
            16  C1a C    23.1068  -20.0481
            17  C8x C    20.6868  -18.6546
            18  C8x C    21.8997  -16.5612
            19  C8y C    19.4740  -17.9549
            20  C8x C    20.6927  -15.8499
            21  C8x C    19.4740  -16.5554
            22  C1a C    18.2613  -18.6546
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   19  22 1
            22    7   9 2
            23    8  10 1
            24   20  21 1


entry: D00382
name: --- - Torasemide (JAN) - Torsemide (USP) - Demadex (TN) - Luprac (TN)
formula: C16H20N4O3S
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        24
            1   C8y C    26.1216  -19.9949
            2   C8y C    27.3390  -19.3074
            3   S4a S    24.9155  -19.3074
            4   C8x C    26.1156  -21.3989
            5   N1b N    27.3974  -17.8975
            6   C8x C    28.5510  -20.0066
            7   N1b N    23.7036  -20.0066
            8   O3c O    25.9060  -18.3054
            9   O3c O    23.9135  -18.3054
            10  N5x N    27.3274  -22.1097
            11  C8y C    28.5393  -17.1867
            12  C8x C    28.5451  -21.4106
            13  C5a C    22.4919  -19.3132
            14  C8x C    28.5393  -15.7884
            15  C8x C    29.7453  -17.8916
            16  N1b N    21.2800  -20.0123
            17  O5a O    22.4860  -17.9149
            18  C8y C    29.7453  -15.0952
            19  C8x C    30.9571  -17.1926
            20  C1c C    20.0799  -19.3191
            21  C8x C    30.9571  -15.7943
            22  C1a C    29.7453  -13.6969
            23  C1a C    18.8681  -20.0182
            24  C1a C    20.0740  -17.9208
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   10  12 2
            25   19  21 2


entry: D00383
name: --- - Trandolapril (JAN) - Mavik (TN)
formula: C24H34N2O5
remark: Therapeutic category: 2144
kcf:
ATOM        31
            1   N1y N    28.3850  -18.5792
            2   C1y C    29.6683  -19.1392
            3   C1y C    28.5425  -17.1850
            4   C5a C    27.1775  -19.2850
            5   C1y C    30.6075  -18.1008
            6   C1x C    30.1000  -20.4692
            7   C1x C    29.9134  -16.8933
            8   C6a C    28.5308  -15.7792
            9   C1c C    25.9642  -18.5850
            10  O5a O    27.1834  -20.6850
            11  C1x C    31.9784  -18.3984
            12  C1x C    31.4709  -20.7667
            13  O6a O    29.7326  -15.0675
            14  O6a O    27.3116  -15.0908
            15  N1b N    24.7508  -19.2850
            16  C1a C    25.9699  -17.1850
            17  C1x C    32.4042  -19.7284
            18  C1c C    23.5432  -18.5909
            19  C1b C    22.3300  -19.2967
            20  C7a C    23.5375  -17.1909
            21  C1b C    21.1167  -18.6083
            22  O7a O    24.7508  -16.4909
            23  O7a O    22.3183  -16.4966
            24  C8y C    19.9092  -19.2967
            25  C1b C    24.7450  -15.0908
            26  C8x C    19.9092  -20.7084
            27  C8x C    18.7074  -18.6083
            28  C1a C    23.5317  -14.3966
            29  C8x C    18.7074  -21.4141
            30  C8x C    17.4883  -19.2967
            31  C8x C    17.4883  -20.7084
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 2
            29   27  30 1
            30   29  31 1
            31    5   7 1
            32   12  17 1
            33   30  31 2


entry: D00384
name: --- - Triacetin (USP) - Enzactin (TN)
formula: C9H14O6
activity: Antifungal
kcf:
ATOM        15
            1   C1c C    25.5617  -18.2527
            2   C1b C    26.7581  -17.5524
            3   C1b C    24.3478  -17.5290
            4   O7a O    25.5617  -19.6591
            5   O7a O    26.7522  -16.1693
            6   O7a O    23.1281  -18.2236
            7   C7a C    26.7755  -20.3654
            8   C7a C    27.9545  -15.4689
            9   C7a C    21.9141  -17.5057
            10  C1a C    26.8281  -21.7778
            11  O7a O    27.9953  -19.6651
            12  C1a C    27.9545  -14.0799
            13  O7a O    29.1567  -16.1576
            14  C1a C    20.6943  -18.1943
            15  O7a O    21.8791  -16.0992
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2


entry: D00385
name: --- - Triamcinolone (JP15/USP) - Kenacort (TN)
formula: C21H27FO6
activity: Glucocorticoid
remark: Therapeutic category: 2454
kcf:
ATOM        28
            1   C2x C    20.2435  -19.6421
            2   C5x C    20.2435  -21.0140
            3   C2x C    21.4314  -21.6999
            4   C2y C    22.6196  -21.0140
            5   C1z C    22.6196  -19.6421
            6   C2x C    21.4314  -18.9563
            7   C1x C    23.8075  -21.6999
            8   C1x C    24.9955  -21.0140
            9   C1y C    24.9955  -19.6421
            10  C1z C    23.8075  -18.9563
            11  C1y C    26.1836  -18.9563
            12  C1z C    26.1836  -17.5845
            13  C1x C    24.9955  -16.8985
            14  C1y C    23.8075  -17.5845
            15  O5x O    19.0555  -21.6999
            16  C1a C    22.6196  -18.2706
            17  O1a O    22.6215  -16.8998
            18  C1a C    26.1836  -16.2127
            19  X   F    23.8075  -20.3281
            20  C1x C    27.4883  -19.3802
            21  C1y C    28.2947  -18.2704
            22  C1z C    27.4883  -17.1606
            23  C5a C    27.3716  -14.9094
            24  O5a O    28.5636  -14.2213
            25  C1b C    26.1875  -14.2258
            26  O1a O    29.5995  -17.8464
            27  O1a O    28.2947  -16.0507
            28  O1a O    24.9617  -14.9339
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   22  27 1 #Down
            30   21  26 1 #Down
            31   25  28 1


entry: D00386
name: --- - Triamterene (JP15/USP) - Dyrenium (TN)
formula: C12H11N7
activity: Diuretic
remark: Therapeutic category: 2133
kcf:
ATOM        19
            1   C8y C    23.7354  -19.6412
            2   C8y C    23.7354  -18.2292
            3   N5x N    24.9550  -20.3298
            4   N5x N    22.5099  -20.3357
            5   N5x N    24.9374  -17.5347
            6   C8y C    22.5216  -17.5407
            7   C8y C    26.1512  -19.6412
            8   C8y C    21.2962  -19.6412
            9   C8y C    26.1512  -18.2292
            10  N5x N    21.2962  -18.2409
            11  N1a N    22.5216  -16.1459
            12  N1a N    27.3649  -20.3298
            13  N1a N    20.0826  -20.3531
            14  C8y C    27.3532  -17.5114
            15  C8x C    27.3765  -16.1402
            16  C8x C    28.5961  -18.2116
            17  C8x C    28.5904  -15.4399
            18  C8x C    29.8040  -17.5114
            19  C8x C    29.8274  -16.1226
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7   9 1
            20    8  10 2
            21   18  19 1


entry: D00387
name: --- - Triazolam (JAN/USP) - Halcion (TN)
formula: C17H12Cl2N4
activity: Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        23
            1   C8y C    24.5452  -16.7679
            2   C8y C    24.5684  -18.0539
            3   N4y N    26.0240  -15.8853
            4   C8x C    23.4462  -16.0839
            5   C2y C    25.1647  -19.0184
            6   C8x C    23.3702  -18.6677
            7   C8y C    27.4503  -16.7328
            8   C8y C    26.3807  -14.2603
            9   C8x C    22.3006  -16.6978
            10  C8y C    25.1590  -20.3278
            11  N2x N    26.7956  -19.0184
            12  C8y C    22.2713  -17.9954
            13  C1x C    27.4503  -18.0479
            14  N5x N    28.7012  -15.6339
            15  N5x N    28.0407  -14.1082
            16  C1a C    25.2817  -13.0035
            17  C8y C    26.2754  -20.9765
            18  C8x C    24.0425  -20.9765
            19  X   Cl   21.1257  -18.6033
            20  C8x C    26.2754  -22.2684
            21  X   Cl   27.4035  -20.3278
            22  C8x C    24.0425  -22.2684
            23  C8x C    25.1590  -22.9113
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15    8  16 1
            16   10  17 2
            17   10  18 1
            18   12  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 2
            23    9  12 1
            24   11  13 1
            25   14  15 1
            26   22  23 1


entry: D00388
name: --- - Triclofos sodium (JP15/USAN) - Tricloryl (TN)
formula: C2H3Cl3O4P. Na
activity: Sedative-hypnotic
remark: Therapeutic category: 1129
kcf:
ATOM        11
            1   C1d C    20.1776  -13.2262
            2   C1b C    18.9646  -12.5264
            3   O2b O    17.7516  -13.2262
            4   P1b P    16.3519  -13.2262
            5   O0  O    14.9523  -13.2262 #-
            6   O1c O    16.3519  -14.6258
            7   O3b O    16.3519  -11.8266
            8   X   Cl   21.3907  -12.5264
            9   X   Cl   20.1776  -14.6258
            10  X   Cl   21.3907  -13.9260
            11  Z   Na   12.9928  -13.1329 #+
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     1   9 1
            9     1  10 1


entry: D00389
name: --- - Methandrostenolone - Dianabol (TN)
formula: C20H28O2
kcf:
ATOM        22
            1   C1y C    24.7158  -17.3365
            2   C1y C    23.5376  -16.6424
            3   C1y C    25.8937  -16.6600
            4   C1x C    24.7158  -18.7012
            5   C1z C    22.3537  -17.3249
            6   C1x C    23.5493  -15.2836
            7   C1z C    25.9113  -15.3011
            8   C1x C    28.2558  -16.6891
            9   C1x C    23.5259  -19.3778
            10  C2y C    22.3479  -18.6896
            11  C2x C    21.1698  -16.6367
            12  C1x C    24.7391  -14.6071
            13  C1z C    27.1010  -14.6362
            14  C1x C    28.2732  -15.3303
            15  C2x C    21.1698  -19.3718
            16  C2x C    19.9801  -17.3249
            17  C1a C    28.4249  -13.8022
            18  O1a O    27.1069  -12.9099
            19  C5x C    19.9801  -18.6896
            20  O5x O    18.8020  -19.3718
            21  C1a C    22.3537  -15.9249
            22  C1a C    25.9113  -13.9011
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   13  17 1 #Down
            17   13  18 1 #Up
            18   15  19 1
            19   19  20 2
            20    7  12 1
            21    9  10 1
            22   13  14 1
            23   16  19 1
            24    5  21 1 #Up
            25    7  22 1 #Up


entry: D00390
name: --- - Triflupromazine (USP) - Vesprin (TN)
formula: C18H19F3N2S
activity: Antipsychotic
remark: Therapeutic category: 1172
comment: withdrawal drug
kcf:
ATOM        24
            1   C8y C    22.1709  -18.3123
            2   N1y N    23.3692  -17.6226
            3   C8y C    22.1709  -19.7036
            4   C8x C    20.9432  -17.6226
            5   C8y C    24.5967  -18.3357
            6   C1b C    23.3692  -16.2196
            7   S2x S    23.3692  -20.3993
            8   C8x C    20.9432  -20.3993
            9   C8x C    19.7216  -18.3357
            10  C8y C    24.5967  -19.6802
            11  C8x C    25.8010  -17.6459
            12  C1b C    24.5967  -15.5240
            13  C8x C    19.7216  -19.6802
            14  C8x C    25.8010  -20.3876
            15  C8y C    27.0402  -18.3534
            16  C1b C    24.5967  -14.1211
            17  C8x C    27.0402  -19.6745
            18  N1c N    25.8010  -13.4489
            19  C1a C    25.8185  -12.0283
            20  C1a C    27.0402  -14.1328
            21  C1d C    28.2414  -17.6558
            22  X   F    29.4000  -16.9400
            23  X   F    28.9100  -18.8300
            24  X   F    27.5100  -16.4500
BOND        26
            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 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21    9  13 1
            22   15  17 1
            23   15  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1


entry: D00391
name: --- - Trifluridine (USP) - Viroptic (TN)
formula: C10H11F3N2O5
activity: Antiviral [ophthalmic]
remark: Therapeutic category: 6250
kcf:
ATOM        20
            1   C1y C    16.8700  -11.2700
            2   C1x C    18.2700  -11.2700
            3   C1y C    18.7026   -9.9385
            4   O2x O    17.5700   -9.1156
            5   C1y C    16.4374   -9.9385
            6   O1a O    16.0471  -12.4026
            7   C1b C    15.1178   -9.5097
            8   N4y N    19.8226   -7.6761
            9   O1a O    14.0735  -10.4499
            10  C8x C    21.0351   -6.9761
            11  C8y C    21.0351   -5.5761
            12  C8y C    19.8226   -4.8761
            13  N4x N    18.6102   -5.5761
            14  C8y C    18.6102   -6.9761
            15  O5x O    17.3949   -7.6776
            16  O5x O    19.8224   -3.5001
            17  C1d C    22.2626   -4.8668
            18  X   F    23.4751   -4.1668
            19  X   F    21.5759   -3.6785
            20  X   F    22.9768   -6.1026
BOND        21
            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     5   7 1 #Up
            8     3   8 1 #Up
            9     7   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   14  15 2
            17   12  16 2
            18   11  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1


entry: D00392
name: --- - Trimethadione (JP15) - Tridione (TN)
formula: C6H9NO3
activity: Anticonvulsant
remark: Therapeutic category: 1133
kcf:
ATOM        10
            1   C1z C    21.1150  -16.4080
            2   C5x C    21.5533  -17.7404
            3   O7x O    22.2546  -15.5841
            4   C1a C    20.1216  -15.4088
            5   C1a C    19.8994  -17.0976
            6   N1y N    22.9499  -17.7404
            7   O5x O    20.7351  -18.8684
            8   C7x C    23.3883  -16.4080
            9   C1a C    23.7739  -18.8684
            10  O7x O    24.7148  -15.9815
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     8  10 2
            10    6   8 1


entry: D00393
name: --- - Hexamine (JAN) - Methenamine (USP) - Hexamine (TN)
formula: C6H12N4
activity: Antibacterial [urinary]
remark: Therapeutic category: 2511
kcf:
ATOM        10
            1   N1y N    26.0978  -17.4784
            2   C1x C    27.1288  -18.1562
            3   C1x C    25.6314  -18.6210
            4   C1x C    24.8958  -18.1562
            5   N1y N    27.1288  -19.4436
            6   N1y N    25.6372  -20.8656
            7   N1y N    24.9014  -19.4436
            8   C1x C    27.4422  -21.4042
            9   C1x C    26.0066  -20.1208
            10  C1x C    23.9958  -21.1902
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6   8 1
            11    7   9 1
            12    7  10 1


entry: D00394
name: --- - Trimipramine (USAN)
formula: C20H26N2
activity: Antidepressant
remark: Therapeutic category: 1174
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        22
            1   N1y N    25.4229  -17.6564
            2   C8y C    26.7909  -17.6914
            3   C8y C    24.7419  -16.8703
            4   C1b C    25.4229  -19.0884
            5   C8y C    27.8214  -16.6899
            6   C8x C    27.1403  -18.9545
            7   C8y C    24.6836  -15.5257
            8   C8x C    23.4960  -17.5456
            9   C1c C    24.1772  -19.8102
            10  C1x C    27.7689  -15.5198
            11  C8x C    29.0496  -17.0451
            12  C8x C    28.4558  -19.3037
            13  C1x C    26.2437  -14.5768
            14  C8x C    23.5135  -14.8388
            15  C8x C    22.2619  -16.8703
            16  C1b C    22.9431  -19.0942
            17  C1a C    24.1772  -21.2480
            18  C8x C    29.4512  -18.3431
            19  C8x C    22.2909  -15.5082
            20  N1c N    21.6972  -19.8102
            21  C1a C    20.4515  -19.0942
            22  C1a C    21.6972  -21.2480
BOND        24
            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     7  14 1
            8     8  15 2
            9     9  16 1
            10    9  17 1
            11   11  18 2
            12   14  19 2
            13   16  20 1
            14   20  21 1
            15   20  22 1
            16   10  13 1
            17   12  18 1
            18   15  19 1
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 2
            23    2   6 1
            24    3   7 2


entry: D00395
name: --- - Troglitazone (JAN/USAN) - Rezulin (TN)
formula: C24H27NO5S
activity: Antidiabetic
kcf:
ATOM        31
            1   C8y C    14.4237  -16.8030
            2   C8y C    14.4237  -18.2037
            3   C8y C    15.6367  -18.9040
            4   C8y C    16.8497  -18.2037
            5   C8y C    16.8497  -16.8030
            6   C8y C    15.6367  -16.1027
            7   C1x C    18.0627  -18.9040
            8   C1x C    19.2757  -18.2037
            9   C1z C    19.2757  -16.8030
            10  O2x O    18.0627  -16.1027
            11  O2a O    21.7017  -16.8030
            12  C1b C    20.4887  -16.1027
            13  C8y C    22.9147  -16.1027
            14  C8x C    22.9147  -14.7020
            15  C8x C    24.1277  -16.8030
            16  C8x C    25.3407  -16.1027
            17  C8y C    25.3407  -14.7020
            18  C8x C    24.1277  -14.0017
            19  O5x O    26.5538  -16.8030
            20  C5x C    27.7668  -16.1027
            21  C1y C    27.7668  -14.7020
            22  C1b C    26.5538  -14.0017
            23  N1x N    29.0989  -16.5355
            24  C5x C    29.9222  -15.4024
            25  S2x S    29.0989  -14.2692
            26  C1a C    15.6367  -14.7022
            27  C1a C    13.2107  -16.1027
            28  O1a O    13.2107  -18.9040
            29  C1a C    15.6367  -20.3045
            30  O5x O    31.3016  -15.4024
            31  C1a C    20.4881  -17.5030
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14   11  13 1
            15   13  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29    6  26 1
            30    1  27 1
            31    2  28 1
            32    3  29 1
            33   24  30 2
            34    9  31 1


entry: D00397
name: --- - Tropicamide (JP15/USP) - Mydriacyl (TN)
formula: C17H20N2O2
activity: Anticholinergic [ophthalmic]
remark: Therapeutic category: 1311 1319
comment: Component of Sandol P (TN)
kcf:
ATOM        21
            1   C1c C    24.0984  -17.4650
            2   C8y C    25.3123  -16.7704
            3   C5a C    22.8843  -16.7646
            4   C1b C    24.0924  -18.8599
            5   C8x C    26.5205  -17.4767
            6   C8x C    25.3123  -15.3872
            7   N1c N    21.6763  -17.4591
            8   O5a O    22.8902  -15.3639
            9   O1a O    25.3416  -19.5019
            10  C8x C    27.7286  -16.7880
            11  C8x C    26.5205  -14.6868
            12  C1b C    20.4681  -16.7587
            13  C1b C    21.6763  -18.8482
            14  C8x C    27.7345  -15.3872
            15  C8y C    19.2540  -17.4474
            16  C1a C    22.8785  -19.5720
            17  C8x C    19.2483  -18.8599
            18  C8x C    18.0342  -16.7472
            19  C8x C    18.0401  -19.5603
            20  C8x C    16.8143  -17.4474
            21  N5x N    16.8143  -18.8658
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   11  14 1
            22   20  21 1


entry: D00398
name: --- - Valaciclovir hydrochloride (JAN) - Valacyclovir hydrochloride (USAN) - Valtrex (TN)
formula: C13H20N6O4. HCl
activity: Antiviral
remark: Same as: C07184 Therapeutic category: 6250
kcf:
ATOM        24
            1   C8y C    19.2604  -19.2092
            2   C8y C    19.2664  -17.8128
            3   N4y N    20.5926  -19.6416
            4   N5x N    18.0509  -19.9220
            5   N5x N    20.5926  -17.3863
            6   C8y C    18.0509  -17.1117
            7   C8x C    21.4047  -18.5140
            8   C1b C    21.8021  -20.3311
            9   C8y C    16.8298  -19.2151
            10  N4x N    16.8298  -17.8128
            11  O5x O    18.0569  -15.7094
            12  O2a O    23.0175  -19.6359
            13  N1a N    15.6145  -19.9220
            14  C1b C    24.2210  -20.3253
            15  C1b C    25.4364  -19.6242
            16  O7a O    26.6518  -20.3194
            17  C7a C    27.8670  -19.6182
            18  C1c C    29.0823  -20.3136
            19  O7a O    27.8613  -18.2159
            20  C1c C    30.2976  -19.6125
            21  N1a N    29.0823  -21.7158
            22  C1a C    31.5071  -20.3019
            23  C1a C    30.2918  -18.2042
            24  X   Cl   35.4899  -19.4833
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 1
            23    5   7 2
            24    9  10 1


entry: D00399
name: --- - Valproic acid (USP) - Depakene (TN)
formula: C8H16O2
activity: Anticonvulsant
remark: Therapeutic category: 1139 1179
kcf:
ATOM        10
            1   C1c C    25.4573  -18.6784
            2   C1b C    25.4573  -17.3002
            3   C1b C    24.2485  -19.3967
            4   C6a C    26.6604  -19.3967
            5   C1b C    24.2427  -16.5935
            6   C1b C    23.0396  -18.6784
            7   O6a O    26.6604  -20.7925
            8   O6a O    27.8692  -18.6784
            9   C1a C    23.0339  -17.3002
            10  C1a C    21.8367  -19.3967
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1


entry: D00400
name: --- - Valsartan (JAN/USAN) - Diovan (TN)
formula: C24H29N5O3
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        32
            1   C8x C    19.4226  -22.2154
            2   C8x C    19.4226  -23.6234
            3   C8x C    20.6194  -24.3274
            4   C8x C    21.8865  -23.6234
            5   C8y C    21.8865  -22.2154
            6   C8y C    20.6194  -21.5115
            7   C8y C    23.0833  -21.5115
            8   C8x C    24.2801  -22.2154
            9   C8x C    25.5472  -21.5115
            10  C8y C    25.5472  -20.1035
            11  C8x C    24.3504  -19.3995
            12  C8x C    23.0833  -20.1035
            13  C8y C    20.6194  -20.1035
            14  N4x N    21.7457  -19.2587
            15  N5x N    21.3233  -17.9916
            16  N5x N    19.9154  -17.9916
            17  N5x N    19.4930  -19.2587
            18  C1b C    26.7440  -19.3995
            19  N1c N    26.7440  -17.9916
            20  C1c C    27.9407  -17.2876
            21  C5a C    25.5472  -17.2876
            22  O5a O    24.3504  -17.9916
            23  C1b C    25.5472  -15.8797
            24  C1b C    24.3504  -15.1757
            25  C1b C    24.3504  -13.7677
            26  C1a C    23.1537  -13.0637
            27  C6a C    29.1375  -17.9916
            28  O6a O    30.3343  -17.2876
            29  O6a O    29.1375  -19.3995
            30  C1c C    27.9407  -15.8797
            31  C1a C    26.7440  -15.1757
            32  C1a C    29.1375  -15.1757
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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  27 1
            30   27  28 2
            31   27  29 1
            32   20  30 1 #Up
            33   30  31 1
            34   30  32 1


entry: D00401
name: --- - Thiamazole (JP15) - Methimazole (USP) - Tapazole (TN)
formula: C4H6N2S
activity: Thyroid inhibitor
remark: Therapeutic category: 2432
kcf:
ATOM        7
            1   C8y C    26.1871  -18.2805
            2   N4y N    25.7487  -19.6075
            3   N4x N    25.0529  -17.4502
            4   S0  S    27.5142  -17.8478
            5   C8x C    24.3513  -19.6075
            6   C1a C    26.5730  -20.7418
            7   C8x C    23.9186  -18.2805
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   7 2


entry: D00402
name: --- - Methocarbamol (JAN/USP) - Robaxin (TN)
formula: C11H15NO5
activity: Relaxant [skeletal muscle]
remark: Therapeutic category: 1225
kcf:
ATOM        17
            1   C8y C    28.1025  -19.3597
            2   C8y C    29.3199  -18.6666
            3   O2a O    26.8910  -18.6607
            4   C8x C    28.1025  -20.7636
            5   C8x C    30.5257  -19.3597
            6   O2a O    29.3199  -17.2629
            7   C1b C    25.6736  -19.3597
            8   C8x C    29.3199  -21.4626
            9   C8x C    30.5257  -20.7636
            10  C1a C    30.5314  -16.5639
            11  C1c C    24.4619  -18.6607
            12  O1a O    24.4619  -17.2629
            13  C1b C    23.2505  -19.3597
            14  O7a O    22.0331  -18.6607
            15  C7a C    20.8226  -19.3634
            16  N1a N    19.5961  -18.6588
            17  O7a O    20.7564  -20.7895
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13    8   9 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2


entry: D00403
name: --- - Methotrimeprazine (USP) - Levomepromazine (USAN) - Levoprome (TN)
formula: C19H24N2OS
activity: Analgesic [central nervous system depressant]
remark: Same as: C07192 Therapeutic category: 1172
kcf:
ATOM        23
            1   C8x C    20.8420  -21.1249
            2   C8x C    20.8420  -22.5291
            3   C8x C    22.1058  -23.2312
            4   C8x C    22.1058  -20.4228
            5   C8y C    23.2993  -21.1249
            6   C8y C    23.2993  -22.5291
            7   S2x S    24.4929  -23.2312
            8   N1y N    24.4929  -20.4228
            9   C8y C    25.6865  -21.1249
            10  C8y C    25.6865  -22.5291
            11  C8x C    26.8099  -23.2312
            12  C8x C    28.0737  -22.5291
            13  C8y C    28.0737  -21.1249
            14  C8x C    26.8801  -20.4228
            15  C1b C    24.4929  -19.0186
            16  C1c C    25.6865  -18.3165
            17  C1b C    25.6865  -16.9123
            18  C1a C    26.8801  -19.0186
            19  N1c N    26.8801  -16.2102
            20  C1a C    26.8801  -14.8060
            21  C1a C    28.1439  -16.9123
            22  O2a O    29.3374  -20.4228
            23  C1a C    30.5310  -21.1249
BOND        25
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1


entry: D00404
name: --- - Methsuximide (USP) - Celontin (TN)
formula: C12H13NO2
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        15
            1   C1z C    25.6439  -19.1565
            2   C8y C    24.5101  -19.8520
            3   C5x C    25.8600  -17.7832
            4   C1x C    26.9820  -19.7350
            5   C8x C    24.5101  -21.2428
            6   C8x C    23.3121  -19.1565
            7   N1y N    27.2217  -17.4910
            8   O5x O    24.8314  -16.8482
            9   C5x C    27.9113  -18.6948
            10  C8x C    23.3121  -21.9382
            11  C8x C    22.1024  -19.8520
            12  C1a C    27.7943  -16.2229
            13  O5x O    29.2962  -18.8409
            14  C8x C    22.1024  -21.2428
            15  C1a C    25.8524  -20.5769
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14    7   9 1
            15   11  14 2
            16    1  15 1


entry: D00405
name: --- - Methyldopa (JP15/USP) - Methyldopa sesquihydrate - Aldomet (TN)
formula: (C10H13NO4)2. 3H2O
activity: Antihypertensive
remark: Therapeutic category: 2145
kcf:
ATOM        33
            1   C1d C    21.6189  -18.9687
            2   C6a C    20.4309  -18.2819
            3   C1b C    22.8069  -18.2877
            4   C1a C    22.1317  -20.3600
            5   N1a N    20.6638  -20.3602
            6   O6a O    19.2443  -18.9687
            7   O6a O    20.4309  -16.9139
            8   C8y C    23.9878  -18.9687
            9   C8x C    25.1816  -18.2877
            10  C8x C    23.9878  -20.3424
            11  C8y C    26.3638  -18.9687
            12  C8x C    25.1816  -21.0233
            13  C8y C    26.3638  -20.3424
            14  O1a O    27.5506  -18.2877
            15  O1a O    27.5506  -21.0233
            16  O0  O    32.6260  -19.2138
            17  C1d C    21.6189  -18.9687
            18  C6a C    20.4309  -18.2819
            19  O6a O    19.2443  -18.9687
            20  O6a O    20.4309  -16.9139
            21  C1b C    22.8069  -18.2877
            22  C8y C    23.9878  -18.9687
            23  C8x C    25.1816  -18.2877
            24  C8y C    26.3638  -18.9687
            25  C8y C    26.3638  -20.3424
            26  O1a O    27.5506  -21.0233
            27  C8x C    25.1816  -21.0233
            28  C8x C    23.9878  -20.3424
            29  O1a O    27.5506  -18.2877
            30  C1a C    22.1317  -20.3600
            31  N1a N    20.6638  -20.3602
            32  O0  O    32.6260  -19.2138
            33  O0  O    32.6260  -19.2138
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   12  13 2
            16   17  18 1
            17   17  21 1
            18   17  30 1 #Up
            19   17  31 1 #Down
            20   18  19 1
            21   18  20 2
            22   21  22 1
            23   22  23 1
            24   22  28 2
            25   23  24 2
            26   28  27 1
            27   24  25 1
            28   24  29 1
            29   25  26 1
            30   27  25 2


entry: D00406
name: --- - Vidarabine (USP) - Vira-A (TN)
formula: C10H13N5O4. H2O
activity: Antiviral
remark: Same as: C07195 Therapeutic category: 6250
kcf:
ATOM        20
            1   N4y N    24.1094  -17.9097
            2   C8y C    25.2448  -18.7424
            3   C1y C    22.7875  -18.3466
            4   C8x C    24.5461  -16.5881
            5   C8y C    26.3744  -17.9214
            6   N5x N    25.3787  -20.1283
            7   O2x O    21.6521  -17.5197
            8   C1y C    22.3450  -19.6799
            9   N5x N    25.9493  -16.5881
            10  C8y C    27.6496  -18.4979
            11  C8x C    26.6540  -20.6990
            12  C1y C    20.5107  -18.3466
            13  C1y C    20.9473  -19.6799
            14  O1a O    23.1719  -20.8096
            15  N5x N    27.7894  -19.8897
            16  N1a N    28.7910  -17.6769
            17  C1b C    19.1773  -17.9097
            18  O1a O    20.1263  -20.8096
            19  O1a O    18.1408  -18.8532
            20  O0  O    30.8800  -19.5252
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: D00407
name: --- - Methylprednisolone (JP15/USP) - Medrol (TN)
formula: C22H30O5
activity: Glucocorticoid
remark: Therapeutic category: 2456
comment: Component of Neo medrol EE (TN)
kcf:
ATOM        27
            1   C1y C    26.2325  -20.0082
            2   C1y C    27.4165  -19.3257
            3   C1y C    25.0486  -19.3083
            4   C1x C    26.2325  -21.3787
            5   C1z C    27.4339  -17.9552
            6   C1x C    29.8544  -19.3550
            7   C1z C    23.8587  -19.9906
            8   C1y C    25.0601  -17.9376
            9   C1y C    25.0369  -22.0552
            10  C1z C    28.6236  -17.2903
            11  C1x C    26.2557  -17.2670
            12  C1a C    27.4572  -16.6546
            13  C1x C    29.8018  -17.9843
            14  C2y C    23.8530  -21.3670
            15  C2x C    22.6690  -19.3024
            16  C1a C    23.8470  -18.8709
            17  O1a O    23.8761  -17.2437
            18  O1a O    29.9652  -16.4447
            19  C2x C    22.6690  -22.0495
            20  C2x C    21.4734  -19.9906
            21  C5x C    21.4734  -21.3670
            22  O5x O    20.2835  -22.0495
            23  C1a C    25.0289  -23.4497
            24  C5a C    28.6412  -15.4997
            25  C1b C    29.8601  -14.8174
            26  O5a O    27.4396  -14.7881
            27  O1a O    31.0615  -15.5289
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1 #Up
            17   10  18 1 #Down
            18   14  19 2
            19   15  20 2
            20   19  21 1
            21   21  22 2
            22    8  11 1
            23    9  14 1
            24   10  13 1
            25   20  21 1
            26    9  23 1 #Down
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   10  24 1 #Up


entry: D00408
name: --- - Methyltestosterone (JP15/USP) - Testred (TN)
formula: C20H30O2
activity: Androgen
remark: Same as: C07198 Therapeutic category: 2462
kcf:
ATOM        22
            1   C1x C    20.2653  -19.1854
            2   C5x C    20.2653  -20.5401
            3   C2x C    21.4385  -21.2175
            4   C2y C    22.6118  -20.5401
            5   C1z C    22.6118  -19.1854
            6   C1x C    21.4385  -18.5080
            7   C1x C    23.7850  -21.2175
            8   C1x C    24.9582  -20.5401
            9   C1y C    24.9582  -19.1854
            10  C1y C    23.7850  -18.5080
            11  C1y C    26.1315  -18.5080
            12  C1z C    26.1315  -17.1533
            13  C1x C    24.9582  -16.4759
            14  C1x C    23.7850  -17.1533
            15  C1x C    28.4779  -18.5080
            16  C1x C    28.4779  -17.1533
            17  C1z C    27.3047  -16.4759
            18  O5x O    19.0921  -21.2175
            19  C1a C    22.6118  -17.8306
            20  C1a C    26.1315  -15.7985
            21  O1a O    27.3047  -14.7147
            22  C1a C    28.4779  -15.7985
BOND        25
            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   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down


entry: D00409
name: --- - Metronidazole (JP15/USP) - Flagyl (TN)
formula: C6H9N3O3
activity: Antiprotozoal [trichomonas]
remark: Therapeutic category: 2529 6419
kcf:
ATOM        12
            1   N4y N    22.2483  -16.2228
            2   C8y C    21.8345  -17.4879
            3   C8y C    21.1640  -15.4301
            4   C1b C    23.3153  -15.5992
            5   C8x C    20.5053  -17.4879
            6   N2b N    22.6157  -18.5665 #+
            7   N5x N    20.0855  -16.2228
            8   C1a C    21.1640  -14.1009
            9   C1b C    24.3995  -16.2812
            10  O3a O    23.7875  -19.7150
            11  O0  O    21.1582  -19.7207 #-
            12  O1a O    25.6763  -15.5992
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1


entry: D00410
name: --- - Metyrapone (JP15/USP) - Metopirone (TN)
formula: C14H14N2O
activity: Diagnostic aid [pituitary function determination]
remark: Same as: C07205 Therapeutic category: 7223
kcf:
ATOM        17
            1   C8x C    20.8616  -15.2674
            2   N5x N    20.8616  -16.6682
            3   C8x C    22.0747  -17.3686
            4   C8y C    23.2878  -16.6682
            5   C8x C    23.2878  -15.2674
            6   C8x C    22.0747  -14.5670
            7   C5a C    24.5196  -17.3796
            8   C1d C    25.7255  -16.6835
            9   C8y C    26.9085  -17.3667
            10  O5a O    24.5193  -18.7693
            11  C8x C    26.9084  -18.7692
            12  C8x C    28.1214  -19.4697
            13  C8x C    29.3346  -18.7694
            14  N5x N    29.3347  -17.3669
            15  C8x C    28.1216  -16.6664
            16  C1a C    26.7155  -15.6935
            17  C1a C    24.7356  -15.6935
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 1
            9     8   9 1
            10    7  10 2
            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    8  16 1
            18    8  17 1


entry: D00412
name: --- - Zalcitabine (JAN/USP) - Hivid (TN)
formula: C9H13N3O3
activity: Antiviral
remark: Same as: C07207 Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        15
            1   C1x C    14.3500  -13.2300
            2   C1x C    15.7500  -13.2300
            3   C1y C    16.1826  -11.8985
            4   O2x O    15.0500  -11.0756
            5   C1y C    13.9174  -11.8985
            6   C1b C    12.5978  -11.4697
            7   N4y N    17.5022  -11.4697
            8   C8y C    18.5465  -12.4099
            9   N5x N    19.8780  -11.9773
            10  C8y C    20.1690  -10.6078
            11  C8x C    19.1247   -9.6676
            12  C8x C    17.7933  -10.1003
            13  O1a O    11.5535  -12.4099
            14  N1a N    21.4827  -10.1813
            15  O5x O    18.2597  -13.7596
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   10  14 1
            16    8  15 2


entry: D00413
name: --- - Zidovudine (JAN/USP) - Retrovir (TN)
formula: C10H13N5O4
activity: Antiviral
remark: Same as: C07210 Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        19
            1   C1y C    24.5273  -18.1412
            2   N4y N    25.8587  -17.7149
            3   C1x C    24.0835  -19.4785
            4   O2x O    23.3886  -17.3120
            5   C8y C    26.8923  -18.6434
            6   C8x C    26.1507  -16.3367
            7   C1y C    22.6819  -19.4785
            8   C1y C    22.2497  -18.1412
            9   N4x N    28.2297  -18.2171
            10  O5x O    26.6004  -20.0157
            11  C8y C    27.4822  -15.8988
            12  N2b N    21.8642  -20.6173
            13  C1b C    20.9065  -17.7149
            14  C8y C    28.5334  -16.8447
            15  C1a C    27.7742  -14.5265
            16  O1a O    19.8613  -18.6492
            17  O5x O    29.8648  -16.4128
            18  N0  N    21.0831  -21.7192 #+
            19  N2b N    20.2879  -22.8418 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2


entry: D00414
name: --- - Zileuton (USP) - Zyflo (TN)
formula: C11H12N2O2S
activity: Inhibitor [5-lipoxygenase]
remark: Therapeutic category: 4490
kcf:
ATOM        16
            1   C8y C    24.7273  -18.3637
            2   C1c C    25.9335  -19.0570
            3   C8x C    23.9057  -17.2215
            4   S2x S    23.8998  -19.4940
            5   N1c N    27.1454  -18.3637
            6   C1a C    25.9335  -20.4614
            7   C8y C    22.5713  -17.6527
            8   C8y C    22.5655  -19.0570
            9   C5a C    28.3576  -19.0570
            10  O1b O    27.1454  -16.9592
            11  C8x C    21.3593  -16.9535
            12  C8x C    21.3593  -19.7562
            13  N1a N    29.5637  -18.3637
            14  O5a O    28.3576  -20.4614
            15  C8x C    20.1474  -17.6527
            16  C8x C    20.1474  -19.0512
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16    7   8 1
            17   15  16 2


entry: D00416
name: --- - Miconazole (JP15/USP) - Monistat (TN)
formula: C18H14Cl4N2O
activity: Antifungal
remark: Therapeutic category: 2529 2655 6290
kcf:
ATOM        25
            1   C8y C    26.3471  -17.0203
            2   C1c C    26.3530  -15.6228
            3   C8y C    25.1301  -17.7132
            4   C8x C    27.5584  -17.7191
            5   C1b C    27.5698  -14.9240
            6   O2a O    25.1417  -14.9124
            7   C8x C    25.1243  -19.1107
            8   X   Cl   23.9190  -17.0087
            9   C8x C    27.5525  -19.1223
            10  N4y N    28.7811  -15.6345
            11  C1b C    23.9247  -15.6111
            12  C8y C    26.3354  -19.8211
            13  C8x C    30.0680  -15.0753
            14  C8x C    28.9208  -17.0261
            15  C8y C    22.7136  -14.9065
            16  X   Cl   26.3297  -21.2186
            17  C8x C    30.9937  -16.1118
            18  N5x N    30.2892  -17.3231
            19  C8y C    21.5083  -15.6052
            20  C8x C    22.6553  -13.5091
            21  C8x C    20.2970  -14.9007
            22  X   Cl   21.5024  -17.0028
            23  C8x C    21.5199  -12.8045
            24  C8y C    20.3029  -13.4975
            25  X   Cl   19.0918  -12.7987
BOND        27
            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 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25    9  12 1
            26   17  18 1
            27   23  24 2


entry: D00418
name: --- - Minoxidil (USP) - Loniten (TN) - Rogaine (TN) - Riup (TN)
formula: C9H15N5O
activity: Antihypertensive; Hair growth stimulant [topical]
remark: Therapeutic category: 2172
kcf:
ATOM        15
            1   C8y C    25.4688  -16.6714
            2   N1y N    26.6393  -15.9984
            3   C8x C    25.4688  -18.0236
            4   N5x N    24.3041  -15.9984
            5   C1x C    27.8100  -16.6774
            6   C1x C    26.6393  -14.6522
            7   C8y C    24.3041  -18.7025
            8   C8y C    23.1275  -16.6714
            9   C1x C    28.9805  -16.0042
            10  C1x C    27.8100  -13.9733
            11  N5y N    23.1275  -18.0236 #+
            12  N1a N    24.3041  -20.0604
            13  N1a N    21.9570  -15.9984
            14  C1x C    28.9805  -14.6522
            15  O0  O    21.1726  -18.8488 #-
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15    8  11 2
            16   10  14 1


entry: D00419
name: --- - Misoprostol (JAN/USAN) - Cytotec (TN)
formula: C22H38O5
activity: Anti-ulcerative
remark: Therapeutic category: 2329
kcf:
ATOM        27
            1   C1y C    21.0677  -16.5450
            2   C1y C    20.6372  -17.8601
            3   C1y C    19.9446  -15.7302
            4   C2b C    22.1676  -15.5611
            5   C5x C    19.2522  -17.8601
            6   C1b C    22.1909  -18.9371
            7   C1x C    18.8216  -16.5450
            8   O1a O    19.9389  -13.9438
            9   C2b C    23.3663  -16.2535
            10  O5x O    18.4375  -18.9890
            11  C1b C    23.3896  -18.2388
            12  C1b C    24.5651  -15.5611
            13  C1b C    24.5882  -18.9371
            14  C1d C    25.7695  -16.2535
            15  C1b C    25.7928  -18.2388
            16  C1b C    26.9683  -15.5611
            17  C1a C    25.7521  -17.3126
            18  O1a O    25.7638  -14.9267
            19  C1b C    26.9916  -18.9371
            20  C1b C    28.1670  -16.2535
            21  C1b C    28.1903  -18.2388
            22  C1b C    29.3658  -15.5611
            23  C7a C    29.3891  -18.9371
            24  C1a C    30.5645  -16.2535
            25  O7a O    30.5878  -18.2388
            26  O7a O    29.3891  -20.3221
            27  C1a C    31.7866  -18.9371
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 1
            27    5   7 1


entry: D00420
name: --- - Mitotane (JAN/USP) - Lysodren (TN)
formula: C14H10Cl4
activity: Antineoplastic
remark: Therapeutic category: 2499
kcf:
ATOM        18
            1   C1c C    24.5061  -17.3589
            2   C8y C    23.2945  -16.6657
            3   C8y C    25.7174  -16.6543
            4   C1c C    24.5235  -18.7567
            5   C8y C    22.0832  -17.3706
            6   C8x C    23.2888  -15.2738
            7   C8x C    26.9289  -17.3473
            8   C8x C    25.7058  -15.2564
            9   X   Cl   23.3121  -19.4673
            10  X   Cl   25.7291  -19.4556
            11  C8x C    20.8718  -16.6891
            12  X   Cl   22.0248  -18.7741
            13  C8x C    22.0715  -14.5749
            14  C8x C    28.1403  -16.6426
            15  C8x C    26.9173  -14.5459
            16  C8x C    20.8602  -15.2855
            17  C8y C    28.1346  -15.2389
            18  X   Cl   29.3459  -14.5283
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15   11  16 1
            16   14  17 2
            17   17  18 1
            18   13  16 2
            19   15  17 1


entry: D00421
name: --- - Ramipril (USP) - Altace (TN)
formula: C23H32N2O5
activity: Antihypertensive: Enzyme inhibitors [angiotensin-converting]
remark: Therapeutic category: 2144
kcf:
ATOM        30
            1   N1y N    28.8118  -19.8328
            2   C1y C    30.0931  -20.4035
            3   C1y C    28.9631  -18.4408
            4   C5a C    27.6002  -20.5374
            5   C1y C    31.0250  -19.3610
            6   C1x C    30.7978  -21.6208
            7   C1x C    30.3260  -18.1495
            8   C6a C    28.9515  -17.0371
            9   C1c C    26.3889  -19.8385
            10  O5a O    27.6002  -21.9353
            11  C1x C    32.3063  -19.9318
            12  C1x C    32.1666  -21.3239
            13  O6a O    30.1571  -16.3324
            14  O6a O    27.7342  -16.3498
            15  N1b N    25.1773  -20.5434
            16  C1a C    26.3946  -18.4408
            17  C1c C    23.9659  -19.8444
            18  C1b C    22.7603  -20.5491
            19  C7a C    23.9659  -18.4466
            20  C1b C    21.5489  -19.8618
            21  O7a O    25.1773  -17.7476
            22  O7a O    22.7486  -17.7476
            23  C8y C    20.3490  -20.5550
            24  C1b C    25.1656  -16.3381
            25  C8x C    20.3490  -21.9586
            26  C8x C    19.1376  -19.8618
            27  C1a C    23.9426  -15.6451
            28  C8x C    19.1376  -22.6575
            29  C8x C    17.9260  -20.5550
            30  C8x C    17.9260  -21.9586
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 2
            28   26  29 1
            29   28  30 1
            30    5   7 1
            31   11  12 1
            32   29  30 2


entry: D00422
name: --- - Ranitidine (USAN) - Ranitidine (TN)
formula: C13H22N4O3S
activity: Antagonist [to histamine H2 receptors]
remark: Therapeutic category: 2325
kcf:
ATOM        21
            1   C8y C    19.9863  -21.4590
            2   O2x O    21.1047  -22.2979
            3   C8x C    20.4057  -20.1309
            4   C1b C    18.7280  -22.1580
            5   C8y C    22.2231  -21.4590
            6   C8x C    21.8037  -20.1309
            7   N1c N    17.5397  -21.4590
            8   C1b C    23.4115  -22.1580
            9   C1a C    16.3514  -22.1580
            10  C1a C    17.5397  -20.0610
            11  S2a S    24.5998  -21.4590
            12  C1b C    25.8580  -22.1580
            13  C1b C    27.0464  -21.4590
            14  N1b N    28.2347  -22.1580
            15  C2c C    29.4929  -21.4590
            16  C2b C    30.6812  -22.1580
            17  N1b N    29.4929  -20.0610
            18  N2b N    31.8696  -21.4590 #+
            19  C1a C    28.2347  -19.3620
            20  O3a O    31.8696  -20.0610
            21  O0  O    33.1278  -22.1580 #-
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21    5   6 2


entry: D00423
name: --- - Ribavirin (JAN/USP) - Virazole (TN)
formula: C8H12N4O5
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        17
            1   C1y C    25.6392  -22.8349
            2   N4y N    26.5159  -20.6547
            3   O2x O    24.5463  -22.0458
            4   C1y C    25.2183  -24.1149
            5   N5x N    25.4229  -19.8714
            6   C8x C    27.5914  -19.8657
            7   C1y C    23.4531  -22.8349
            8   C1y C    23.8740  -24.1149
            9   O1a O    26.0074  -25.2079
            10  C8y C    25.8321  -18.5973
            11  N5x N    27.1705  -18.5915
            12  C1b C    22.1790  -22.4257
            13  O1a O    23.0790  -25.2079
            14  C5a C    24.6630  -17.9252
            15  N1a N    23.5058  -18.5915
            16  O5a O    24.6690  -16.5749
            17  O1a O    21.1605  -23.3488
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    7   8 1
            17   10  11 1
            18   12  17 1


entry: D00425
name: --- - Nabumetone (JAN/USP) - Relafen (TN)
formula: C15H16O2
activity: Anti-inflammatory
remark: Therapeutic category: 1149
kcf:
ATOM        17
            1   C8y C    23.8428  -16.9977
            2   C8y C    23.8485  -15.5941
            3   C8x C    25.0540  -17.6965
            4   C8x C    22.6430  -17.6906
            5   C8x C    22.6430  -14.8895
            6   C8x C    25.0657  -14.8952
            7   C8y C    26.2712  -17.0034
            8   C8x C    21.4260  -16.9977
            9   C8y C    21.4260  -15.5941
            10  C8x C    26.2771  -15.6057
            11  C1b C    27.4826  -17.7082
            12  O2a O    20.2205  -14.8895
            13  C1b C    28.6998  -17.0151
            14  C1a C    19.0033  -15.5941
            15  C5a C    29.9051  -17.7198
            16  C1a C    31.1223  -17.0267
            17  O5a O    29.8994  -19.1176
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 1
            18    8   9 2


entry: D00426
name: --- - Risperidone (JAN/USAN) - Risperdal (TN)
formula: C23H27FN4O2
activity: Neuroleptic
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   C1y C    22.2076  -18.2560
            2   C1x C    22.2076  -16.8437
            3   C1x C    23.4315  -18.9622
            4   C1x C    23.4315  -16.1376
            5   C1x C    24.6555  -18.2560
            6   N1y N    24.6555  -16.8437
            7   C1b C    25.8795  -16.1847
            8   C1b C    27.0564  -16.8437
            9   C8y C    28.2333  -16.1847
            10  C8y C    29.4572  -16.8437
            11  C8y C    28.2333  -14.7724
            12  N4y N    30.6813  -16.1847
            13  O5x O    29.4572  -18.2560
            14  N5x N    29.4572  -14.0663
            15  C1a C    27.0564  -14.0663
            16  C8y C    30.6813  -14.7253
            17  C1x C    31.9523  -16.8437
            18  C1x C    31.9523  -14.0663
            19  C1x C    33.1292  -16.1847
            20  C1x C    33.1292  -14.7724
            21  C8y C    20.9846  -18.9624
            22  N5x N    19.8537  -18.1619
            23  O2x O    18.7431  -18.9900
            24  C8y C    19.1873  -20.3023
            25  C8y C    20.5727  -20.2852
            26  C8x C    18.4886  -21.5043
            27  C8y C    19.1911  -22.7295
            28  C8x C    20.6034  -22.7337
            29  C8x C    21.3021  -21.5317
            30  X   F    18.4827  -23.9479
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   6 1
            21   14  16 2
            22   19  20 1
            23    1  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   21  25 1
            29   24  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  25 1
            34   27  30 1


entry: D00427
name: --- - Ritonavir (JAN/USAN) - Norvir (TN)
formula: C37H48N6O5S2
activity: Antiviral
remark: Same as: C07240 Therapeutic category: 6250
comment: Component of kaletra (TN)
kcf:
ATOM        50
            1   C1c C    26.8607  -18.9981
            2   C1b C    26.8679  -20.3908
            3   C1b C    28.0729  -18.3055
            4   N1b N    25.6557  -18.3127
            5   C8y C    27.8492  -21.3793
            6   C1c C    29.2777  -18.9910
            7   C5a C    24.4507  -19.0055
            8   C8x C    27.1422  -22.5770
            9   C8x C    29.2346  -21.3164
            10  C1c C    30.4756  -18.2985
            11  O1a O    29.2850  -20.3836
            12  C1c C    23.2460  -18.3199
            13  O5a O    24.4507  -20.3980
            14  C8x C    27.8348  -23.7818
            15  C8x C    29.9272  -22.5914
            16  C1b C    30.4756  -16.8986
            17  N1b N    31.6804  -18.9837
            18  N1b N    22.0338  -19.0126
            19  C1c C    23.2386  -16.5025
            20  C8x C    29.2202  -23.7891
            21  C8y C    29.2632  -16.1987
            22  C7a C    32.8925  -18.2911
            23  C5a C    20.8287  -18.3271
            24  C1a C    24.4507  -15.8026
            25  C1a C    22.0265  -15.8026
            26  C8x C    29.2632  -14.8062
            27  C8x C    28.0656  -16.9057
            28  O7a O    34.0976  -18.9766
            29  O7a O    32.8850  -16.8913
            30  N1c N    19.6311  -19.0199
            31  O5a O    20.8287  -16.9275
            32  C8x C    28.0584  -14.1136
            33  C8x C    26.8535  -16.2058
            34  C1b C    35.3025  -18.2840
            35  C1b C    18.4260  -18.3345
            36  C1a C    19.6311  -20.4124
            37  C8x C    26.8535  -14.8133
            38  C8y C    36.5073  -18.9693
            39  C8y C    17.2139  -19.0270
            40  C8x C    36.5703  -20.3620
            41  S2x S    37.8350  -18.5507
            42  N5x N    15.8719  -18.6663
            43  C8x C    17.2161  -20.4195
            44  N5x N    37.8206  -20.7948
            45  C8x C    38.6430  -19.6765
            46  C8y C    15.1000  -19.8351
            47  S2x S    15.9803  -20.9175
            48  C1c C    13.7075  -19.8306
            49  C1a C    12.9570  -18.6615
            50  C1a C    13.0724  -21.0787
BOND        53
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1


entry: D00428
name: --- - Sasapyrine (JAN) - Salsalate (USP) - Disalcid (TN)
formula: C14H10O5
activity: Analgesic; Anti-inflammatory
remark: Therapeutic category: 1143
kcf:
ATOM        19
            1   C8y C    27.6359  -17.0556
            2   C8y C    28.8462  -17.7512
            3   O7a O    26.4257  -17.7512
            4   C8x C    27.6359  -15.6582
            5   C8x C    30.0564  -17.0497
            6   C6a C    28.8462  -19.1485
            7   C7a C    25.2214  -17.0556
            8   C8x C    28.8402  -14.9566
            9   C8x C    30.0505  -15.6524
            10  O6a O    30.0622  -19.8443
            11  O6a O    27.6359  -19.8501
            12  C8y C    24.0169  -17.7512
            13  O7a O    25.2214  -15.6524
            14  C8y C    22.8009  -17.0556
            15  C8x C    24.0169  -19.1602
            16  C8x C    21.5848  -17.7512
            17  O1a O    22.8067  -15.6465
            18  C8x C    22.8009  -19.8677
            19  C8x C    21.5848  -19.1602
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19    8   9 1
            20   18  19 1


entry: D00429
name: --- - Saquinavir (JAN/USP) - Fortovase (TN)
formula: C38H50N6O5
activity: Antiviral [HIV protease inhibitor]
remark: Therapeutic category: 6250
kcf:
ATOM        49
            1   N1y N    31.1441  -18.1824
            2   C1y C    32.3573  -17.4767
            3   C1x C    31.1382  -19.5824
            4   C1b C    29.9307  -17.4767
            5   C1x C    33.5647  -18.1824
            6   C5a C    32.3573  -16.0767
            7   C1y C    32.3514  -20.2707
            8   C1c C    28.7175  -18.1766
            9   C1y C    33.5647  -19.5824
            10  N1b N    33.5705  -15.3826
            11  O5a O    31.1557  -15.3767
            12  C1x C    32.3456  -21.6649
            13  C1c C    27.5041  -17.4709
            14  O1a O    28.7116  -19.5766
            15  C1x C    34.7663  -20.2823
            16  C1d C    34.7839  -16.0826
            17  C1x C    33.5531  -22.3765
            18  C1b C    27.5100  -16.0650
            19  N1b N    26.2909  -18.1650
            20  C1x C    34.7546  -21.6823
            21  C8y C    28.7232  -15.3593
            22  C5a C    25.0892  -17.4650
            23  C8x C    29.9366  -14.6593
            24  C8x C    27.5041  -14.6710
            25  C1c C    23.8760  -18.1533
            26  O5a O    25.0892  -16.0593
            27  C8x C    29.9307  -13.2536
            28  C8x C    27.4984  -13.2651
            29  N1b N    22.6628  -17.4533
            30  C1b C    23.8701  -19.9033
            31  C8x C    28.7058  -12.5536
            32  C5a C    21.4494  -18.1475
            33  C5a C    25.0834  -20.6149
            34  C8y C    20.2419  -17.4533
            35  O5a O    21.4494  -19.5473
            36  N1a N    25.0834  -22.0149
            37  O5a O    26.2966  -19.9207
            38  N5x N    19.0228  -18.1416
            39  C8x C    20.2478  -16.0476
            40  C8y C    17.8796  -17.4416
            41  C8x C    19.0345  -15.3417
            42  C8y C    17.8212  -16.0359
            43  C8x C    16.6079  -18.1416
            44  C8x C    16.6079  -15.3359
            45  C8x C    15.3947  -17.4416
            46  C8x C    15.3947  -16.0359
            47  C1a C    35.9963  -16.7826
            48  C1a C    35.4777  -14.8806
            49  C1a C    34.0780  -17.3054
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   34  38 2
            38   34  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46    7   9 1
            47   17  20 1
            48   28  31 1
            49   41  42 1
            50   45  46 2
            51   16  47 1
            52   16  48 1
            53   16  49 1


entry: D00430
name: --- - Secobarbital (USP) - Seconal (TN)
formula: C12H18N2O3
activity: Sedative-hypnotic
remark: Therapeutic category: 1125
comment: Component of Hyptran (TN)
kcf:
ATOM        17
            1   C1z C    25.4856  -18.1010
            2   C5x C    25.4856  -19.5018
            3   C5x C    24.2717  -17.4006
            4   C1c C    26.8747  -18.1010
            5   C1b C    25.4799  -16.7060
            6   N1x N    24.2717  -20.2079
            7   O5x O    26.6997  -20.2079
            8   N1x N    23.0519  -18.1010
            9   O5x O    24.2717  -15.9998
            10  C1b C    27.5634  -16.8928
            11  C1a C    27.5751  -19.3149
            12  C2b C    26.6938  -16.0056
            13  C5x C    23.0519  -19.5018
            14  C1b C    28.9642  -16.8928
            15  C2a C    26.6938  -14.6108
            16  O5x O    21.8380  -20.2079
            17  C1a C    29.6587  -15.6847
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   14  17 1
            17    8  13 1


entry: D00431
name: --- - Metolazone (JAN/USP) - Zaroxolyn (TN)
formula: C16H16ClN3O3S
activity: Diuretic; Antihypertensive
remark: Therapeutic category: 2135
kcf:
ATOM        24
            1   C8y C    22.2608  -17.1556
            2   C8y C    22.2434  -18.5423
            3   C5x C    23.4727  -16.4797
            4   C8x C    21.0664  -16.4448
            5   N1x N    23.4319  -19.2532
            6   C8x C    21.0256  -19.2299
            7   N1y N    24.6613  -17.1906
            8   O5x O    23.4260  -15.0871
            9   C8y C    19.7786  -17.1206
            10  C1y C    24.6439  -18.5773
            11  C8y C    19.8312  -18.5190
            12  C8y C    25.8791  -16.5147
            13  S4a S    18.6542  -16.4040
            14  C1a C    25.8384  -19.2939
            15  X   Cl   18.6134  -19.1949
            16  C8y C    25.8908  -15.1221
            17  C8x C    27.0676  -17.2313
            18  N1a N    17.5123  -15.6699
            19  O3c O    19.4933  -15.2444
            20  O3c O    17.7220  -17.7091
            21  C8x C    27.1085  -14.4462
            22  C1a C    24.6904  -14.4112
            23  C8x C    28.2854  -16.5554
            24  C8x C    28.3087  -15.1570
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   13  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   21  24 1
            24    7  10 1
            25    9  11 1
            26   23  24 2


entry: D00432
name: --- - Nadolol (JP15/USP) - Corgard (TN)
formula: C17H27NO4
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2123
comment: Component of Corzide (TN)
kcf:
ATOM        22
            1   C8y C    19.1100  -15.8200
            2   C8y C    17.9200  -15.1200
            3   C8y C    20.3700  -15.1200
            4   C1x C    19.1100  -17.2200
            5   C1x C    16.7300  -15.8200
            6   C8x C    17.9200  -13.7200
            7   C8x C    20.3700  -13.7200
            8   O2a O    21.5600  -15.8200
            9   C1y C    17.9200  -17.9200
            10  C1y C    16.7300  -17.2200
            11  C8x C    19.1100  -13.0200
            12  C1b C    22.7500  -15.1200
            13  O1a O    17.9200  -19.3200
            14  O1a O    15.4700  -17.9200
            15  C1c C    24.0100  -15.8200
            16  C1b C    25.2000  -15.1200
            17  O1a O    24.0100  -17.2200
            18  N1b N    26.3900  -15.8200
            19  C1d C    27.6500  -15.1200
            20  C1a C    28.8400  -15.8200
            21  C1a C    27.6500  -13.9300
            22  C1a C    28.8624  -14.4200
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1 #Down
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21    7  11 1
            22    9  10 1
            23   19  22 1


entry: D00433
name: --- - Sulfadiazine silver (JP15) - Sulfadiazine, silver (USP) - Silvadene (TN)
formula: C10H9N4O2S. Ag
activity: Anti-infective, topical
remark: Therapeutic category: 2633
kcf:
ATOM        18
            1   C8y C    24.2684  -17.0689
            2   S4a S    25.4787  -16.3673
            3   C8x C    24.2741  -18.4665
            4   C8x C    23.0638  -16.3673
            5   N0  N    26.6891  -17.0689 #-
            6   O3c O    26.4610  -15.3792
            7   O3c O    24.4788  -15.3792
            8   C8x C    23.0638  -19.1682
            9   C8x C    21.8534  -17.0572
            10  C8y C    27.9052  -16.3673
            11  C8y C    21.8477  -18.4665
            12  N5x N    27.8995  -14.9639
            13  N5x N    29.1097  -17.0689
            14  N1a N    20.6373  -19.1622
            15  C8x C    29.1097  -14.2623
            16  C8x C    30.3200  -16.3732
            17  C8x C    30.3259  -14.9639
            18  Z   Ag   26.6605  -18.9740 #+
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1


entry: D00434
name: --- - Simvastatin (JAN/USP) - MK-733 - Zocor (TN)
formula: C25H38O5
activity: Antihyperlipidemic
remark: Therapeutic category: 2189
kcf:
ATOM        30
            1   C1y C    24.2376  -19.6357
            2   C1y C    23.0064  -18.9220
            3   C2y C    24.2317  -21.0573
            4   C1y C    25.4689  -18.9280
            5   O7a O    23.0064  -17.5005
            6   C1x C    21.7692  -19.6357
            7   C2x C    25.4569  -21.7772
            8   C2x C    23.0064  -21.7711
            9   C1b C    25.4749  -17.5063
            10  C1y C    26.7001  -19.6477
            11  C7a C    21.7751  -16.7867
            12  C1y C    21.7692  -21.0573
            13  C2x C    26.6943  -21.0693
            14  C1d C    20.5438  -17.5005
            15  O7a O    21.7811  -15.3649
            16  C1a C    20.5379  -21.7711
            17  C1b C    19.3125  -16.7867
            18  C1a C    21.0138  -18.4580
            19  C1a C    19.7985  -18.5280
            20  C1a C    18.0813  -17.4945
            21  C1a C    27.9276  -18.9468
            22  C1b C    26.6943  -16.8117
            23  C1y C    26.7328  -15.4070
            24  O7x O    27.9518  -14.6937
            25  C7x C    27.9436  -13.2891
            26  C1x C    26.7230  -12.5940
            27  C1y C    25.5509  -13.3074
            28  C1x C    25.5590  -14.7119
            29  O1a O    24.3194  -12.5926
            30  O7x O    29.1624  -12.5756
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Down
            18   14  19 1 #Up
            19   17  20 1
            20    8  12 1
            21   10  13 1
            22   10  21 1 #Up
            23    9  22 1
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   27  29 1 #Up
            32   25  30 2


entry: D00436
name: --- - Niclosamide (USAN) - Niclocide (TN)
formula: C13H8Cl2N2O4
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        21
            1   C8y C    22.6746  -15.9368
            2   C5a C    23.8527  -16.6541
            3   C8y C    22.7096  -14.5487
            4   C8x C    21.4440  -16.5958
            5   N1b N    25.0716  -16.0009
            6   O5a O    23.8876  -18.0422
            7   C8x C    21.5197  -13.8197
            8   O1a O    23.9286  -13.8838
            9   C8y C    20.2657  -15.8784
            10  C8y C    26.2556  -16.7184
            11  C8x C    20.3007  -14.4846
            12  X   Cl   19.0467  -16.5376
            13  C8y C    27.4572  -16.0359
            14  C8x C    26.2556  -18.1123
            15  C8x C    28.6586  -16.7241
            16  X   Cl   27.4572  -14.6478
            17  C8x C    27.4572  -18.8062
            18  C8y C    28.6586  -18.1065
            19  N2b N    29.8601  -18.8062 #+
            20  O3a O    31.1723  -17.8264
            21  O0  O    29.8659  -20.2177 #-
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    9  11 1
            22   17  18 1


entry: D00439
name: --- - Nitrofurantoin (JAN/USP) - Furadantin (TN)
formula: C8H6N4O5
activity: Antibacterial [urinary]
remark: Therapeutic category: 6290
kcf:
ATOM        17
            1   N1y N    27.1370  -16.0049
            2   C1x C    28.3828  -16.6074
            3   C5x C    27.3241  -14.6363
            4   N2b N    25.9145  -16.6600
            5   C5x C    29.3361  -15.6131
            6   N1x N    28.6810  -14.3964
            7   O5x O    26.3064  -13.6594
            8   C2b C    24.6979  -15.9347
            9   O5x O    30.7399  -15.8002
            10  C8y C    23.5690  -16.6775
            11  O2x O    23.1246  -18.0227
            12  C8x C    22.4168  -15.8470
            13  C8y C    21.7149  -18.0227
            14  C8x C    21.2763  -16.6775
            15  N2b N    20.8845  -19.1692 #+
            16  O3a O    19.4807  -19.0230
            17  O0  O    21.4634  -20.4619 #-
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   15  17 1
            17    5   6 1
            18   13  14 2


entry: D00441
name: --- - Octabenzone (USAN)
formula: C21H26O3
activity: Ultraviolet screen
kcf:
ATOM        24
            1   C8x C     7.6023  -14.8328
            2   C8x C     7.6023  -13.4334
            3   C8x C     8.8150  -12.7337
            4   C8y C    10.0278  -13.4334
            5   C8x C    10.0278  -14.8328
            6   C8x C     8.8150  -15.5325
            7   C5a C    11.2407  -12.7337
            8   C8y C    12.4534  -13.4334
            9   O5a O    11.2407  -11.3344
            10  C8x C    13.6662  -12.7337
            11  C8x C    14.8791  -13.4334
            12  C8y C    14.8791  -14.8328
            13  C8x C    13.6662  -15.5325
            14  C8y C    12.4534  -14.8328
            15  O1a O    11.2407  -15.5325
            16  O2a O    16.0918  -15.5325
            17  C1b C    17.3046  -14.8328
            18  C1b C    18.5174  -15.5325
            19  C1b C    19.7302  -14.8328
            20  C1b C    20.9430  -15.5325
            21  C1b C    22.1558  -14.8328
            22  C1b C    23.3686  -15.5325
            23  C1b C    24.5814  -14.8328
            24  C1a C    25.7942  -15.5325
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     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16   14  15 1
            17   12  16 1
            18   16  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   23  24 1


entry: D00443
name: --- - Spironolactone (JP15/USP) - Aldactazide (TN)
formula: C24H32O4S
activity: Aldosterone antagonist; Diuretic
remark: Same as: C07310 Therapeutic category: 2133
kcf:
ATOM        29
            1   C1z C    28.2976  -16.1582
            2   C1z C    27.0958  -16.8292
            3   C1x C    29.4642  -16.8582
            4   O7x O    29.4059  -15.3591
            5   C1x C    27.1950  -15.3533
            6   C1y C    27.0784  -18.2059
            7   C1x C    25.9176  -16.1408
            8   C1a C    26.4017  -15.2890
            9   C1x C    29.4468  -18.2292
            10  C7x C    28.9917  -14.0524
            11  C1x C    27.6209  -14.0466
            12  C1y C    25.8942  -18.8825
            13  C1x C    24.7217  -16.8175
            14  O7x O    29.8026  -12.9499
            15  C1y C    24.7100  -18.1883
            16  C1y C    25.8942  -20.2533
            17  C1z C    23.5199  -18.8709
            18  C1x C    24.6983  -20.9417
            19  S2a S    27.0784  -20.9476
            20  C2y C    23.5142  -20.2417
            21  C1x C    22.3300  -18.1825
            22  C1a C    23.5082  -17.4942
            23  C5a C    28.2683  -20.2593
            24  C2x C    22.3300  -20.9359
            25  C1x C    21.1398  -18.8709
            26  C1a C    29.4525  -20.9476
            27  O5a O    28.2743  -18.8825
            28  C5x C    21.1398  -20.2417
            29  O5x O    19.9499  -20.9359
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    6   9 1
            30   10  11 1
            31   13  15 1
            32   18  20 1
            33   25  28 1


entry: D00444
name: --- - Stanozolol (JAN/USP) - Winstrol (TN)
formula: C21H32N2O
activity: Androgen
remark: Same as: C07311 Therapeutic category: 2449
kcf:
ATOM        24
            1   C1y C    25.4449  -17.0275
            2   C1y C    26.6319  -17.6474
            3   C1z C    24.2462  -17.7057
            4   C1x C    25.4449  -15.6768
            5   C1y C    27.8189  -17.0275
            6   C1x C    26.6319  -19.0565
            7   C1y C    24.2462  -19.0565
            8   C1x C    23.0709  -17.0275
            9   C1a C    24.2462  -16.3375
            10  C1x C    26.6319  -14.9926
            11  C1z C    27.8189  -15.6768
            12  C1x C    30.1520  -17.0217
            13  C1x C    25.4449  -19.7290
            14  C1x C    23.0709  -19.7290
            15  C8y C    21.8782  -17.7057
            16  C1z C    28.9767  -14.9869
            17  C1a C    27.8189  -14.3612
            18  C1x C    30.1520  -15.6709
            19  C8y C    21.8782  -19.0565
            20  C8x C    20.6912  -17.1738
            21  C1a C    30.1754  -14.2852
            22  O1a O    28.9650  -13.4495
            23  N4x N    20.4631  -19.5244
            24  N5x N    19.6211  -18.1736
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 2
            24    7  13 1
            25   10  11 1
            26   15  19 2
            27   16  18 1
            28   23  24 1


entry: D00446
name: --- - Sucralfate (JP15/USP) - Carafate (TN)
formula: C12H14O11R8. xAlH3O3. yH2O
activity: Anti-ulcerative [gastrointestinal]
remark: Therapeutic category: 2329
comment: R = -SO3Al(OH)2
kcf:
ATOM        36
            1   C1z C    21.3189  -14.4796
            2   C1y C    21.7452  -15.7816
            3   O2a O    19.9999  -15.4079
            4   O2x O    22.4866  -13.6390
            5   C1b C    20.3381  -13.4814
            6   C1y C    23.1638  -15.7816
            7   O2a O    20.9221  -16.9200
            8   C1y C    18.7914  -16.1085
            9   C1y C    23.6133  -14.4563
            10  O2a O    23.9753  -16.9257
            11  R   R    21.4941  -18.1926
            12  C1y C    18.7914  -17.5096
            13  O2x O    17.5653  -15.4079
            14  C1b C    24.9503  -14.0361
            15  R   R    23.3915  -18.1985
            16  C1y C    17.5653  -18.2102
            17  O2a O    19.9940  -18.2102
            18  C1y C    16.3628  -16.1142
            19  C1y C    16.3628  -17.5096
            20  O2a O    17.5596  -19.6054
            21  R   R    19.9882  -19.6054
            22  C1b C    15.1484  -15.4079
            23  O2a O    15.1484  -18.2102
            24  R   R    16.3452  -20.3003
            25  O2a O    25.9815  -14.9828
            26  R   R    27.3074  -14.5660
            27  O2a O    19.0062  -13.8264
            28  R   R    18.0580  -12.8621
            29  O2a O    13.9161  -16.1145
            30  R   R    12.7100  -15.4133
            31  R   R    13.9105  -17.4949
            32  Z   Al   28.5340  -18.6793
            33  O1a O    28.5269  -17.2825
            34  O1a O    27.3279  -19.3838
            35  O1a O    29.9571  -19.3716
            36  O0  O    35.1075  -18.3830
BOND        35
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1 #Down
            5     8   3 1 #Down
            6     4   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     8  12 1
            10    8  13 1
            11    9  14 1 #Down
            12   10  15 1
            13   12  16 1
            14   12  17 1 #Down
            15   13  18 1
            16   16  19 1
            17   16  20 1 #Up
            18   17  21 1
            19   18  22 1 #Up
            20   19  23 1 #Down
            21   20  24 1
            22    6   9 1
            23   18  19 1
            24    1   2 1
            25    1   3 1 #Down
            26   14  25 1
            27   25  26 1
            28    5  27 1
            29   27  28 1
            30   22  29 1
            31   29  30 1
            32   23  31 1
            33   32  33 1
            34   32  34 1
            35   32  35 1


entry: D00447
name: --- - Sulfamethoxazole (JP15/USP) - Gantanol (TN)
formula: C9H10N4O3S
activity: Antibacterial
remark: Same as: C07315 Therapeutic category: 6212
comment: Component of Baktar (TN)
kcf:
ATOM        17
            1   C8y C    25.1274  -23.5592
            2   S4a S    26.3444  -22.8454
            3   C8x C    25.1331  -24.9636
            4   C8x C    23.9102  -22.8570
            5   N1b N    27.5556  -23.5475
            6   O3c O    25.3380  -21.8506
            7   O3c O    27.3333  -21.8506
            8   C8x C    23.9161  -25.6658
            9   C8x C    22.6933  -23.5651
            10  C8y C    28.7669  -22.8396
            11  C8y C    22.6989  -24.9695
            12  O2x O    29.9781  -23.5418
            13  N5x N    29.0652  -21.4761
            14  N1a N    21.4701  -25.6598
            15  C8y C    31.0197  -22.6054
            16  N5x N    30.4462  -21.3298
            17  C1a C    32.4241  -22.5996
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2


entry: D00450
name: --- - Sulfisoxazole (JP15/USP) - Gantrisin (TN)
formula: C11H13N3O3S
activity: Antibacterial
remark: Same as: C07318 Therapeutic category: 1319
kcf:
ATOM        18
            1   C8y C    24.9788  -17.2529
            2   S4a S    26.1670  -16.5539
            3   C8x C    24.9788  -18.7207
            4   C8x C    23.7206  -16.5539
            5   N1b N    27.4251  -17.2529
            6   O3c O    25.1884  -15.5753
            7   O3c O    27.1456  -15.5753
            8   C8x C    23.7905  -19.4197
            9   C8x C    22.5324  -17.3228
            10  C8y C    28.6134  -16.5539
            11  C8y C    22.5324  -18.7207
            12  N1a N    21.3441  -19.3498
            13  O2x O    29.7548  -17.3609
            14  N5x N    30.8752  -16.5247
            15  C8y C    30.4260  -15.2009
            16  C8y C    29.0282  -15.2189
            17  C1a C    31.2229  -14.0741
            18  C1a C    28.1970  -14.1053
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1


entry: D00453
name: --- - Ofloxacin (JP15/USP) - Floxin (TN) - OFLX
formula: C18H20FN3O4
activity: Antibacterial
remark: Same as: C07321 Therapeutic category: 1319 1329 6241
kcf:
ATOM        26
            1   C8y C    23.3739  -16.5390
            2   C8y C    22.1610  -17.2388
            3   C8y C    23.3739  -15.1396
            4   N4y N    24.5867  -17.2388
            5   C8y C    20.9481  -16.5390
            6   O2x O    22.1610  -18.6382
            7   C8y C    24.5867  -14.4398
            8   C8x C    22.1610  -14.4398
            9   C8x C    25.7996  -16.5390
            10  C1y C    24.5867  -18.6382
            11  N1y N    19.7353  -17.2388
            12  C8y C    20.9481  -15.1396
            13  C1x C    23.3739  -19.3379
            14  C8y C    25.7996  -15.1396
            15  O5x O    24.5867  -13.0404
            16  C1a C    25.7996  -19.3379
            17  C1x C    18.5224  -16.5390
            18  C1x C    19.7353  -18.6382
            19  X   F    19.7353  -14.4398
            20  C6a C    27.0125  -14.4398
            21  C1x C    17.3095  -17.2388
            22  C1x C    18.5224  -19.3379
            23  O6a O    27.0125  -13.0404
            24  O6a O    28.2253  -15.1396
            25  N1y N    17.3095  -18.6382
            26  C1a C    16.0967  -19.3379
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1


entry: D00454
name: --- - Olanzapine (JAN/USAN) - Zyprexa (TN)
formula: C17H20N4S
activity: Antipsychotic
remark: Same as: C07322 Therapeutic category: 1179
kcf:
ATOM        22
            1   C8y C    19.9210  -14.8289
            2   N4x N    21.1725  -14.2106
            3   C8y C    22.4441  -14.7976
            4   C8y C    22.7739  -16.1481
            5   C8y C    19.6297  -16.2074
            6   N5x N    21.9239  -17.2638
            7   C8y C    20.5227  -17.2862
            8   C8x C    24.1178  -16.5405
            9   C8x C    25.1296  -15.5729
            10  C8x C    24.7998  -14.2224
            11  C8x C    23.4559  -13.8300
            12  S2x S    18.6999  -14.1259
            13  C8y C    17.6540  -15.0699
            14  C8x C    18.2286  -16.3564
            15  N1y N    19.9333  -18.5657
            16  C1x C    18.5333  -18.5657
            17  C1x C    17.8333  -19.7781
            18  N1y N    18.5333  -20.9906
            19  C1x C    19.9333  -20.9906
            20  C1x C    20.6333  -19.7781
            21  C1a C    17.8335  -22.2027
            22  C1a C    16.2669  -14.7771
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16    5  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
            25   13  22 1


entry: D00457
name: --- - Quazepam (JAN/USP) - Doral (TN)
formula: C17H11ClF4N2S
activity: Sedative-hypnotic
remark: Same as: C07336 Therapeutic category: 1124
kcf:
ATOM        25
            1   C8y C    24.7450  -17.9957
            2   C8y C    24.7683  -19.2733
            3   N1y N    26.2849  -17.1208
            4   C8x C    23.7242  -17.3190
            5   C2y C    25.4333  -20.2359
            6   C8x C    23.6482  -19.8859
            7   C2y C    27.7026  -17.9607
            8   C1b C    26.2849  -15.4057
            9   C8x C    22.5224  -17.9259
            10  C8y C    25.4274  -21.5310
            11  N2x N    27.0550  -20.2359
            12  C8y C    22.5574  -19.2150
            13  C1x C    27.7026  -19.2617
            14  S0  S    28.9043  -17.2783
            15  C1d C    27.7610  -14.5540
            16  C8y C    26.5358  -22.1726
            17  C8x C    24.3191  -22.1726
            18  X   Cl   21.4256  -19.8159
            19  X   F    27.7610  -12.8447
            20  X   F    29.2426  -15.4057
            21  C8x C    26.5358  -23.4560
            22  X   F    27.6559  -21.5310
            23  C8x C    24.3191  -23.4560
            24  C8x C    25.4274  -24.0977
            25  X   F    26.5486  -13.8540
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   10  16 2
            16   10  17 1
            17   12  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 2
            23   21  24 2
            24    9  12 1
            25   11  13 1
            26   23  24 1
            27   15  25 1


entry: D00458
name: --- - Quetiapine fumarate (JAN/USAN) - Seroquel (TN)
formula: (C21H25N3O2S)2. C4H4O4
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        62
            1   C2y C    -1.5207    0.0276
            2   C8y C    -1.5517   -0.5241
            3   N1y N    -0.9379    0.3379
            4   N2x N    -2.2690    0.4759
            5   C8y C    -2.0035   -0.9759
            6   C8x C    -0.9379   -0.6966
            7   C1x C    -0.3828   -0.0138
            8   C1x C    -0.9207    0.9966
            9   C8y C    -3.0000    0.0207
            10  S2x S    -2.6586   -0.9828
            11  C8x C    -1.8379   -1.5966
            12  C8x C    -0.7690   -1.3103
            13  C1x C     0.2000    0.2931
            14  C1x C    -0.3345    1.3035
            15  C8y C    -3.0069   -0.6138
            16  C8x C    -3.5586    0.3448
            17  C8x C    -1.2207   -1.7621
            18  N1y N     0.2241    0.9552
            19  C8x C    -3.5655   -0.9310
            20  C8x C    -4.1172    0.0310
            21  C1b C     0.7897    1.2828
            22  C8x C    -4.1172   -0.6138
            23  C1b C     1.3586    0.9586
            24  O2a O     1.9241    1.2862
            25  C1b C     2.4966    0.9621
            26  C1b C     3.0655    1.2897
            27  O1a O     3.6345    0.9655
            28  C2y C    -1.5207    0.0276
            29  C8y C    -1.5517   -0.5241
            30  N1y N    -0.9379    0.3379
            31  N2x N    -2.2690    0.4759
            32  C8y C    -2.0035   -0.9759
            33  C8x C    -0.9379   -0.6966
            34  C1x C    -0.3828   -0.0138
            35  C1x C    -0.9207    0.9966
            36  C8y C    -3.0000    0.0207
            37  S2x S    -2.6586   -0.9828
            38  C8x C    -1.8379   -1.5966
            39  C8x C    -0.7690   -1.3103
            40  C1x C     0.2000    0.2931
            41  C1x C    -0.3345    1.3035
            42  C8y C    -3.0069   -0.6138
            43  C8x C    -3.5586    0.3448
            44  C8x C    -1.2207   -1.7621
            45  N1y N     0.2241    0.9552
            46  C8x C    -3.5655   -0.9310
            47  C8x C    -4.1172    0.0310
            48  C1b C     0.7897    1.2828
            49  C8x C    -4.1172   -0.6138
            50  C1b C     1.3586    0.9586
            51  O2a O     1.9241    1.2862
            52  C1b C     2.4966    0.9621
            53  C1b C     3.0655    1.2897
            54  O1a O     3.6345    0.9655
            55  C2b C     6.0966   -0.4379
            56  C2b C     6.6621   -0.1103
            57  C6a C     5.5241   -0.1138
            58  C6a C     7.2310   -0.4345
            59  O6a O     4.9552   -0.4414
            60  O6a O     5.5241    0.5448
            61  O6a O     7.7965   -0.1069
            62  O6a O     7.2310   -1.0931
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   28  29 1
            28   28  30 1
            29   28  31 2
            30   29  32 2
            31   29  33 1
            32   30  34 1
            33   30  35 1
            34   31  36 1
            35   32  37 1
            36   32  38 1
            37   33  39 2
            38   34  40 1
            39   35  41 1
            40   36  42 2
            41   36  43 1
            42   38  44 2
            43   40  45 1
            44   42  46 1
            45   43  47 2
            46   45  48 1
            47   46  49 2
            48   48  50 1
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   55  56 2
            54   55  57 1
            55   56  58 1
            56   57  59 1
            57   57  60 2
            58   58  61 1
            59   58  62 2
            60   10  15 1
            61   12  17 1
            62   14  18 1
            63   20  22 1
            64   37  42 1
            65   39  44 1
            66   41  45 1
            67   47  49 1


entry: D00459
name: --- - Quinapril hydrochloride (JAN/USAN) - Accupril (TN)
formula: C25H30N2O5. HCl
activity: Antihypertensive; Enzyme inhibitor [angiotensin-converting]
remark: Same as: C07340 Therapeutic category: 2144
kcf:
ATOM        33
            1   C1x C    28.2490  -19.8211
            2   C8y C    29.4582  -19.1183
            3   N1y N    27.0337  -19.1187
            4   C8y C    29.4645  -17.7270
            5   C8x C    30.6604  -19.8200
            6   C1y C    27.0378  -17.7192
            7   C1x C    28.2493  -17.0245
            8   C8x C    30.6680  -17.0343
            9   C8x C    31.8720  -19.1253
            10  C8x C    31.8732  -17.7311
            11  N1b N    23.4099  -19.8234
            12  C1c C    22.1992  -19.1275
            13  C7a C    22.1933  -17.7238
            14  C1b C    20.9826  -19.8351
            15  O7a O    23.4099  -17.0219
            16  O7a O    20.9709  -17.0277
            17  C1b C    19.7661  -19.1450
            18  C1b C    23.4040  -15.6182
            19  C8y C    18.5554  -19.8351
            20  C1a C    22.1875  -14.9223
            21  C8x C    18.5554  -21.2506
            22  C8x C    17.3506  -19.1450
            23  C8x C    17.3506  -21.9582
            24  C8x C    16.1282  -19.8351
            25  C8x C    16.1282  -21.2506
            26  C1c C    24.6167  -19.1187
            27  C5a C    25.8252  -19.8183
            28  O5a O    25.8252  -21.2177
            29  C1a C    24.6140  -17.7194
            30  C6a C    27.0266  -16.3129
            31  O6a O    28.2329  -15.6036
            32  O6a O    25.8093  -15.6229
            33  X   Cl   30.5428  -21.2516
BOND        34
            1     8  10 2
            2     6   7 1
            3     9  10 1
            4    11  12 1
            5    12  13 1 #Up
            6    12  14 1
            7    13  15 1
            8    13  16 2
            9    14  17 1
            10   15  18 1
            11   17  19 1
            12   18  20 1
            13   19  21 1
            14   19  22 2
            15   21  23 2
            16   22  24 1
            17   23  25 1
            18   24  25 2
            19    1   2 1
            20   11  26 1
            21    1   3 1
            22   26  27 1
            23   27   3 1
            24    2   4 2
            25   27  28 2
            26    2   5 1
            27   26  29 1 #Up
            28    3   6 1
            29    6  30 1 #Down
            30    4   7 1
            31   30  31 1
            32    4   8 1
            33   30  32 2
            34    5   9 2


entry: D00463
name: --- - Oxaprozin (JP15/USAN) - Daypro (TN)
formula: C18H15NO3
activity: Anti-inflammatory
remark: Same as: C07356 Therapeutic category: 1149
kcf:
ATOM        22
            1   C8y C    25.8557  -17.0142
            2   C1b C    27.2577  -17.0142
            3   N5x N    25.0145  -15.8927
            4   C8y C    23.7060  -16.3132
            5   C8y C    23.7060  -17.7152
            6   O2x O    25.0145  -18.1358
            7   C8x C    20.0609  -14.2103
            8   C8x C    20.0609  -15.6123
            9   C8x C    21.2760  -16.3132
            10  C8y C    22.4910  -15.6123
            11  C8x C    22.4910  -14.2103
            12  C8x C    21.2760  -13.5093
            13  C8x C    20.0609  -18.4162
            14  C8x C    20.0609  -19.8181
            15  C8x C    21.2760  -20.5191
            16  C8x C    22.4910  -19.8181
            17  C8y C    22.4910  -18.4162
            18  C8x C    21.2760  -17.7152
            19  C1b C    27.9586  -15.8000
            20  C6a C    29.3606  -15.8000
            21  O6a O    30.0620  -14.5852
            22  O6a O    30.0612  -17.0135
BOND        24
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            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   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2


entry: D00466
name: --- - Piperacillin sodium (JP15/USP) - Pentcillin (TN) - Pipracil sterile (TN)
formula: C23H26N5O7S. Na
activity: Antibacterial
remark: Same as: C07361 Therapeutic category: 6131 6139 7290
comment: Component of Tazocin (TN) semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        37
            1   C1y C    19.9520  -21.5961
            2   C5x C    19.9520  -22.9925
            3   N1y N    21.3484  -22.9925
            4   C1y C    21.3484  -21.5961
            5   C1y C    22.6751  -23.4114
            6   C1z C    23.5128  -22.2944
            7   S2x S    22.6751  -21.1773
            8   C1a C    24.4903  -23.2718
            9   C1a C    24.4903  -21.3168
            10  C6a C    23.1638  -24.8078
            11  O0  O    24.5601  -24.8078 #-
            12  O6a O    22.3260  -25.9249
            13  N1b N    18.7651  -20.8980
            14  C5a C    17.5782  -21.5961
            15  O5x O    18.7651  -23.6907
            16  O5a O    17.5782  -22.9925
            17  C1c C    16.3215  -20.8980
            18  C8y C    16.3215  -19.5015
            19  C8x C    17.5782  -18.8034
            20  C8x C    17.5782  -17.4070
            21  C8x C    16.3215  -16.7087
            22  C8x C    15.1345  -17.4070
            23  C8x C    15.1345  -18.8034
            24  N1b N    15.1345  -21.5961
            25  C5a C    13.9476  -20.8980
            26  O5a O    13.9476  -19.5015
            27  N1y N    12.7052  -21.6082
            28  C5x C    11.4928  -20.9082
            29  C5x C    10.2803  -21.6082
            30  N1y N    10.2803  -23.0082
            31  C1x C    11.4928  -23.7082
            32  C1x C    12.7052  -23.0082
            33  C1b C     9.0658  -23.7093
            34  C1a C     7.8880  -23.0293
            35  O5x O     9.0846  -20.9180
            36  O5x O    11.4926  -19.5301
            37  Z   Na   26.1105  -24.7802 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Up
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2


entry: D00468
name: --- - Plicamycin (USP) - Mithracin (TN)
formula: C52H76O24
activity: Antineoplastic
remark: Same as: C07364 C12389 Therapeutic category: 4291
kcf:
ATOM        76
            1   C1y C    21.1390  -28.7942
            2   O2x O    19.9294  -28.1481
            3   C1y C    18.7622  -28.8744
            4   C1y C    18.7376  -30.2484
            5   C1z C    20.0172  -30.8944
            6   C1x C    21.1156  -30.1681
            7   C1y C    23.3988  -24.5879
            8   O2x O    22.2016  -23.9483
            9   C1y C    21.0343  -24.6744
            10  C1y C    21.0095  -26.0483
            11  C1y C    22.2766  -26.6880
            12  C1x C    23.3752  -25.9619
            13  O2a O    22.3218  -28.0583
            14  C1y C    25.6645  -20.3913
            15  O2x O    24.4498  -19.7236
            16  C1y C    23.2741  -20.4358
            17  C1y C    23.2342  -21.8102
            18  C1y C    24.5176  -22.4778
            19  C1x C    25.6934  -21.7656
            20  C1y C    14.8605  -19.1327
            21  O2x O    13.6783  -18.4501
            22  C1y C    12.4878  -19.1375
            23  C1y C    12.4879  -20.5121
            24  C1y C    13.6700  -21.1947
            25  C1x C    14.8605  -20.5073
            26  C1y C    14.8770  -14.9991
            27  C1y C    14.8770  -16.3738
            28  C1y C    16.0674  -17.0611
            29  C1x C    17.2580  -16.3738
            30  C1y C    17.2580  -14.9991
            31  O2x O    16.0674  -14.3118
            32  C8y C    19.6389  -16.3738
            33  C8y C    19.6389  -14.9991
            34  O2a O    18.4485  -14.3118
            35  C8y C    20.8295  -17.0611
            36  C8y C    22.0200  -16.3738
            37  C8y C    22.0200  -14.9991
            38  C8x C    20.8295  -14.3118
            39  C8y C    23.2104  -17.0611
            40  C8y C    24.4010  -16.3738
            41  C8y C    24.4010  -14.9991
            42  C8x C    23.2104  -14.3118
            43  C5x C    25.5915  -17.0611
            44  C1y C    26.7820  -16.3738
            45  C1y C    26.7820  -14.9991
            46  C1x C    25.5915  -14.3118
            47  C1a C    13.6865  -14.3118
            48  O2a O    16.0674  -18.4356
            49  O1a O    13.6865  -17.0611
            50  O5a O    29.1629  -16.3738
            51  C5a C    29.1629  -14.9991
            52  C1c C    27.9725  -14.3118
            53  O1a O    31.5440  -16.3738
            54  C1c C    31.5440  -14.9991
            55  C1c C    30.3535  -14.3118
            56  O2a O    26.8508  -19.6730
            57  O2a O    27.9725  -12.9375
            58  O5x O    25.5915  -18.4358
            59  O1a O    23.2104  -18.4357
            60  O1a O    20.8295  -18.4355
            61  O1a O    30.3535  -12.9371
            62  C1a C    32.7091  -14.3260
            63  C1a C    26.8065  -12.2641
            64  C1a C    22.0747  -19.7370
            65  O2a O    24.5628  -23.8643
            66  O1a O    13.6698  -22.5595
            67  C1a C    11.2787  -18.4395
            68  O1a O    11.2913  -21.2031
            69  O1a O    22.0728  -22.4926
            70  C1a C    19.8509  -24.0421
            71  C1a C    17.5788  -28.2421
            72  C1a C    19.0452  -32.0726
            73  O1a O    20.9893  -32.0726
            74  O1a O    17.6268  -30.9830
            75  O1a O    19.8927  -26.7864
            76  C1a C    18.4340  -17.0696
BOND        83
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   32  33 2
            33   33  34 1
            34   32  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   33  38 1
            39   36  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
            44   40  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   41  46 1
            49   30  34 1 #Up
            50   26  47 1 #Up
            51   28  48 1 #Up
            52   27  49 1 #Down
            53   50  51 2
            54   51  52 1
            55   45  52 1
            56   54  55 1
            57   51  55 1
            58   44  56 1 #Down
            59   52  57 1 #Down
            60   43  58 2
            61   39  59 1
            62   35  60 1
            63   54  53 1 #Up
            64   55  61 1 #Up
            65   54  62 1
            66   57  63 1
            67   20  48 1 #Up
            68   14  56 1 #Up
            69   16  64 1 #Up
            70   18  65 1 #Up
            71   24  66 1 #Up
            72   22  67 1 #Up
            73   23  68 1 #Down
            74   17  69 1 #Down
            75    7  65 1 #Up
            76    1  13 1 #Up
            77    9  70 1 #Up
            78    3  71 1 #Up
            79    5  72 1 #Up
            80    5  73 1 #Down
            81    4  74 1 #Down
            82   10  75 1 #Down
            83   32  76 1


entry: D00469
name: --- - Pralidoxime chloride (USP) - Protopam (TN)
formula: C7H9N2O. Cl
activity: Cholinesterase reactivator
kcf:
ATOM        11
            1   C8y C    21.7811  -18.2814
            2   N5y N    20.5716  -17.5743 #+
            3   C8x C    21.7811  -19.6779
            4   C2b C    22.9964  -17.5743
            5   C8x C    19.3562  -18.2814
            6   C1a C    20.5716  -16.1895
            7   C8x C    20.5716  -20.3848
            8   N2b N    24.1943  -18.2814
            9   C8x C    19.3562  -19.6779
            10  O1b O    25.4155  -17.5743
            11  X   Cl   26.7243  -19.7714 #-
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10    7   9 1


entry: D00472
name: --- - Prednisolone (JP15/USP) - Delta-cortef (TN)
formula: C21H28O5
activity: Glucocorticoid
remark: Same as: C07369 Therapeutic category: 1315 2456 2646
comment: Component of Aersolin D (TN), Cor tyzine (TN), Chlomy-P (TN)
kcf:
ATOM        26
            1   C2x C     5.9500  -12.1800
            2   C5x C     5.9500  -13.5800
            3   C2x C     7.1624  -14.2800
            4   C2y C     8.3749  -13.5800
            5   C1z C     8.3749  -12.1800
            6   C2x C     7.1624  -11.4800
            7   C1x C     9.5873  -14.2800
            8   C1x C    10.7997  -13.5800
            9   C1y C    10.7997  -12.1800
            10  C1y C     9.5873  -11.4800
            11  C1y C    12.0122  -11.4800
            12  C1z C    12.0122  -10.0800
            13  C1x C    10.7997   -9.3800
            14  C1y C     9.5873  -10.0800
            15  C1x C    14.4370  -11.4800
            16  C1x C    14.4370  -10.0800
            17  C1z C    13.2246   -9.3800
            18  O5x O     4.7376  -14.2800
            19  C1a C     8.3749  -10.7800
            20  O1a O     8.3769   -9.3812
            21  C1a C    12.0122   -8.6800
            22  C5a C    13.2246   -7.7700
            23  O1a O    14.4370   -8.6800
            24  C1b C    14.4411   -7.0677
            25  O5a O    12.0162   -7.0723
            26  O1a O    15.6386   -7.7592
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 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    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1


entry: D00473
name: --- - Prednisone (USP) - Prednisone monohydrate - Deltasone (TN) - Meticorten (TN)
formula: C21H26O5. H2O
activity: Glucocorticoid
remark: Therapeutic category: 1315 2456 2646
kcf:
ATOM        27
            1   C2x C     4.2529  -10.3884
            2   C5x C     4.2529  -11.7514
            3   C2x C     5.4333  -12.4329
            4   C2y C     6.6137  -11.7514
            5   C1z C     6.6137  -10.3884
            6   C2x C     5.4333   -9.7068
            7   C1x C     7.7941  -12.4329
            8   C1x C     8.9745  -11.7514
            9   C1y C     8.9745  -10.3884
            10  C1y C     7.7941   -9.7068
            11  C1y C    10.1550   -9.7068
            12  C1z C    10.1550   -8.3438
            13  C1x C     8.9745   -7.6623
            14  C5x C     7.7941   -8.3438
            15  C1x C    12.5157   -9.7068
            16  C1x C    12.5157   -8.3438
            17  C1z C    11.3354   -7.6623
            18  O5x O     3.0725  -12.4329
            19  C1a C     6.6137   -9.0253
            20  O5x O     6.6157   -7.6635
            21  C1a C    10.1550   -6.9808
            22  C5a C    11.3354   -6.0948
            23  O1a O    12.5157   -6.9808
            24  C1b C    12.5197   -5.4111
            25  O5a O    10.1589   -5.4155
            26  O1a O    13.6856   -6.0843
            27  O0  O    15.8200   -9.8700
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 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    2  18 2
            22    5  19 1 #Up
            23   14  20 2
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1


entry: D00477
name: --- - Procainamide hydrochloride (JP15/USP) - Procan SR (TN) - Pronestyl (TN)
formula: C13H21N3O. HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2121
kcf:
ATOM        18
            1   C8y C    18.9171  -15.8141
            2   C5a C    20.1248  -16.5201
            3   C8x C    18.9231  -14.4081
            4   C8x C    17.6921  -16.5084
            5   N1b N    21.3384  -15.8257
            6   O5a O    20.1190  -17.9203
            7   C8x C    17.7154  -13.6964
            8   C8x C    16.4902  -15.7966
            9   C1b C    22.5518  -16.5258
            10  C8y C    16.5018  -14.4022
            11  C1b C    23.7594  -15.8317
            12  N1a N    15.2884  -13.6906
            13  N1c N    24.9728  -16.5318
            14  C1b C    26.1805  -15.8433
            15  C1b C    24.9671  -17.9320
            16  C1a C    27.3941  -16.5375
            17  C1a C    26.1747  -18.6437
            18  X   Cl   30.9992  -17.3018
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 1


entry: D00478
name: --- - Procarbazine hydrochloride (JP15/USP) - Matulane (TN)
formula: C12H19N3O. HCl
activity: Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        17
            1   C8y C    24.2206  -18.2647
            2   C5a C    25.4532  -19.0008
            3   C8x C    24.2206  -16.8744
            4   C8x C    23.0289  -18.9657
            5   N1b N    26.6508  -18.3115
            6   O5a O    25.4532  -20.4085
            7   C8x C    23.0289  -16.1734
            8   C8x C    21.8079  -18.2530
            9   C1c C    27.8658  -19.0301
            10  C8y C    21.8079  -16.8744
            11  C1a C    27.8658  -20.4085
            12  C1a C    29.0691  -18.3348
            13  C1b C    20.5753  -16.1326
            14  N1b N    19.3546  -16.8102
            15  N1b N    18.1628  -16.0917
            16  C1a C    16.9362  -16.7927
            17  X   Cl   32.5984  -19.0384
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    8  10 1


entry: D00479
name: --- - Prochlorperazine maleate (JP15/USP) - Compazine (TN)
formula: C20H24ClN3S. (C4H4O4)2
activity: Anti-emetic; Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        41
            1   N1y N    16.7088  -17.9717
            2   C8y C    15.5015  -18.6889
            3   C8y C    17.9160  -18.6832
            4   C1b C    16.7612  -16.5720
            5   C8y C    15.4958  -20.0886
            6   C8x C    14.2885  -17.9833
            7   C8y C    17.9101  -20.0886
            8   C8x C    19.1232  -17.9833
            9   C1b C    17.9743  -15.8662
            10  S2x S    16.7088  -20.7768
            11  C8x C    14.2885  -20.7768
            12  C8x C    13.0754  -18.6832
            13  C8x C    19.1115  -20.7826
            14  C8y C    20.3362  -18.6947
            15  C1b C    17.9684  -14.4608
            16  C8x C    13.0813  -20.0886
            17  C8x C    20.4004  -20.0944
            18  N1y N    19.1756  -13.7492
            19  C1x C    20.3945  -14.4548
            20  C1x C    19.1639  -12.3496
            21  C1x C    21.6017  -13.7492
            22  C1x C    20.3828  -11.6497
            23  N1y N    21.6017  -12.3438
            24  C1a C    22.8090  -11.6380
            25  X   Cl   21.5614  -17.9547
            26  C2b C    30.2985  -16.9800
            27  C2b C    28.6655  -16.9858
            28  C6a C    30.9750  -18.1580
            29  C6a C    27.9948  -18.1696
            30  O6a O    30.3042  -19.3302
            31  O6a O    32.3396  -18.1406
            32  O6a O    26.6301  -18.1696
            33  O6a O    28.6770  -19.3419
            34  C2b C    30.2985  -16.9800
            35  C2b C    28.6655  -16.9858
            36  C6a C    27.9948  -18.1696
            37  O6a O    26.6301  -18.1696
            38  O6a O    28.6770  -19.3419
            39  C6a C    30.9750  -18.1580
            40  O6a O    30.3042  -19.3302
            41  O6a O    32.3396  -18.1406
BOND        42
            1    11  16 2
            2    13  17 2
            3    15  18 1
            4    18  19 1
            5    18  20 1
            6    19  21 1
            7    20  22 1
            8    21  23 1
            9    23  24 1
            10    7  10 1
            11   12  16 1
            12   14  17 1
            13   22  23 1
            14    1   2 1
            15    1   3 1
            16    1   4 1
            17    2   5 2
            18    2   6 1
            19    3   7 2
            20    3   8 1
            21    4   9 1
            22    5  10 1
            23    5  11 1
            24    6  12 2
            25    7  13 1
            26    8  14 2
            27    9  15 1
            28   14  25 1
            29   26  27 2
            30   26  28 1
            31   27  29 1
            32   28  30 1
            33   28  31 2
            34   29  32 1
            35   29  33 2
            36   34  35 2
            37   34  39 1
            38   35  36 1
            39   39  40 1
            40   39  41 2
            41   36  37 1
            42   36  38 2


entry: D00480
name: --- - Promethazine hydrochloride (JP15/USP) - Phenergan (TN)
formula: C17H20N2S. HCl
activity: Anti-emetic; Antihistaminic
remark: Therapeutic category: 1169 4413
comment: Component of Vegetamin (TN)
kcf:
ATOM        21
            1   N1y N    24.1512  -19.0928
            2   C8y C    25.3914  -19.7915
            3   C8y C    22.9575  -19.7915
            4   C1b C    24.1512  -17.6779
            5   C8y C    25.3914  -21.1947
            6   C8x C    26.5851  -19.0928
            7   C8y C    22.9575  -21.1947
            8   C8x C    21.7580  -19.0928
            9   C1c C    25.3565  -16.9850
            10  S2x S    24.1512  -21.8934
            11  C8x C    26.5851  -21.8934
            12  C8x C    27.7904  -19.7915
            13  C8x C    21.7580  -21.8934
            14  C8x C    20.5179  -19.7915
            15  N1c N    25.3565  -15.6691
            16  C1a C    26.5442  -17.6779
            17  C8x C    27.7904  -21.1947
            18  C8x C    20.5179  -21.1947
            19  C1a C    24.0173  -14.8947
            20  C1a C    26.4919  -14.9296
            21  X   Cl   30.1777  -19.5178
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1


entry: D00481
name: --- - Propantheline bromide (JP15/USP) - Pro-banthine (TN)
formula: C23H30NO3. Br
activity: Anticholinergic
remark: Therapeutic category: 1231
comment: Component of Methaphyllin (TN)
kcf:
ATOM        28
            1   C1y C    23.9597  -20.8653
            2   C8y C    22.7541  -21.5676
            3   C8y C    25.1771  -21.5559
            4   C7a C    23.9597  -19.4666
            5   C8y C    22.7599  -22.9723
            6   C8x C    21.5426  -20.8712
            7   C8y C    25.1829  -22.9606
            8   C8x C    26.3827  -20.8478
            9   O7a O    25.1654  -18.7642
            10  O7a O    22.7424  -18.7700
            11  O2x O    23.9714  -23.6687
            12  C8x C    21.5483  -23.6746
            13  C8x C    20.2668  -21.5736
            14  C8x C    26.4061  -23.6571
            15  C8x C    27.6759  -21.5325
            16  C1b C    25.1654  -17.3713
            17  C8x C    20.3311  -22.9782
            18  C8x C    27.6176  -22.9489
            19  C1b C    26.3769  -16.6690
            20  N1d N    26.3769  -15.2760 #+
            21  C1c C    27.5884  -14.5796
            22  C1c C    25.1654  -14.5796
            23  C1a C    27.5884  -15.9783
            24  C1a C    27.5884  -13.1867
            25  C1a C    28.7998  -15.2760
            26  C1a C    25.2295  -13.1807
            27  C1a C    23.9539  -15.2820
            28  X   Br   30.4796  -18.9574 #-
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1
            27    7  11 1
            28   13  17 1
            29   15  18 1


entry: D00482
name: --- - Propoxyphene hydrochloride (USP) - Darvon (TN)
formula: C22H29NO2. HCl
activity: Analgesic
remark: Therapeutic category: 8219
comment: Component of Darvon compound-65 (TN)
kcf:
ATOM        26
            1   C1d C    19.8217  -17.3541
            2   C8y C    19.8159  -15.9483
            3   C1b C    18.6024  -18.0601
            4   C1c C    19.8217  -18.7425
            5   O7a O    21.0292  -18.0367
            6   C8x C    18.6024  -15.2482
            7   C8x C    21.0292  -15.2482
            8   C8y C    17.3891  -17.3541
            9   C1b C    21.0292  -19.4485
            10  C1a C    18.6024  -19.4368
            11  C7a C    22.2425  -17.3424
            12  C8x C    18.6024  -13.8424
            13  C8x C    21.0292  -13.8424
            14  C8x C    17.3891  -15.9599
            15  C8x C    16.1756  -18.0658
            16  N1c N    21.0292  -20.8426
            17  C1b C    23.4560  -18.0308
            18  O7a O    22.2425  -15.9366
            19  C8x C    19.8159  -13.1481
            20  C8x C    16.1699  -15.2599
            21  C8x C    14.9680  -17.3658
            22  C1a C    22.2425  -21.5427
            23  C1a C    19.8159  -21.5427
            24  C1a C    24.6636  -17.3309
            25  C8x C    14.9623  -15.9599
            26  X   Cl   27.5394  -20.0552
BOND        26
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 2
            25   13  19 2
            26   21  25 1


entry: D00483
name: --- - Propranolol hydrochloride (JP15/USP) - Inderal (TN)
formula: C16H21NO2. HCl
activity: Anti-adrenergic [beta-receptor]; Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2123 2149
kcf:
ATOM        20
            1   C8x C     7.6300  -12.9500
            2   C8x C     7.6300  -14.3500
            3   C8x C     8.8424  -15.0500
            4   C8y C    10.0549  -14.3500
            5   C8y C    10.0549  -12.9500
            6   C8x C     8.8424  -12.2500
            7   C8x C    11.2673  -15.0500
            8   C8x C    12.4797  -14.3500
            9   C8x C    12.4797  -12.9500
            10  C8y C    11.2673  -12.2500
            11  O2a O    11.2673  -10.8500
            12  C1b C    12.4818  -10.1488
            13  C1c C    13.6783  -10.8398
            14  C1b C    14.8651  -10.1546
            15  O1a O    13.6784  -12.2497
            16  N1b N    16.0566  -10.8428
            17  C1c C    17.2460  -10.1561
            18  C1a C    18.4362  -10.8435
            19  C1a C    17.2462   -8.7502
            20  X   Cl   18.7600  -14.2800
BOND        20
            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   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1


entry: D00484
name: --- - Protriptyline hydrochloride (USP) - Vivactil (TN)
formula: C19H21N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        21
            1   C1y C    25.2992  -18.9058
            2   C8y C    26.6985  -18.8941
            3   C8y C    24.5529  -18.1186
            4   C1b C    25.2876  -20.3109
            5   C8y C    27.6665  -17.9320
            6   C8x C    27.0600  -20.2235
            7   C8y C    24.5646  -16.7659
            8   C8x C    23.3576  -18.7950
            9   C1b C    24.0689  -21.0048
            10  C2x C    27.6663  -16.7543
            11  C8x C    28.9842  -18.3052
            12  C8x C    28.3720  -20.5733
            13  C2x C    26.1330  -15.7980
            14  C8x C    23.3750  -16.0662
            15  C8x C    22.1740  -18.1186
            16  C1b C    22.8677  -20.2935
            17  C8x C    29.3458  -19.6171
            18  C8x C    22.1740  -16.7426
            19  N1b N    21.6550  -20.9932
            20  C1a C    20.4421  -20.2876
            21  X   Cl   27.5194  -22.5403
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   10  13 2
            21   12  17 1
            22   15  18 1


entry: D00485
name: --- - Pseudoephedrine hydrochloride (USP) - Sudafed (TN)
formula: C10H15NO. HCl
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 1329
kcf:
ATOM        13
            1   C8y C    25.5846  -18.4216
            2   C1c C    24.3729  -19.1205
            3   C8x C    25.5846  -17.0233
            4   C8x C    26.8022  -19.1148
            5   C1c C    23.1552  -18.4216
            6   O1a O    24.3729  -20.5188
            7   C8x C    26.8022  -16.3182
            8   C8x C    28.0140  -18.4216
            9   N1b N    21.9433  -19.1205
            10  C1a C    23.1552  -17.0233
            11  C8x C    28.0140  -17.0233
            12  C1a C    20.7315  -18.4216
            13  X   Cl   29.5633  -19.9613
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12    8  11 1


entry: D00486
name: --- - Pyrantel pamoate (JP15/USP) - Antiminth (TN)
formula: C23H16O6. C11H14N2S
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        43
            1   C2y C    17.1618  -20.7738
            2   C2b C    18.3719  -20.0841
            3   N1y N    17.1618  -22.1825
            4   N2x N    15.9518  -20.0781
            5   C2b C    19.5877  -20.7855
            6   C1x C    15.9518  -22.8898
            7   C1a C    18.3836  -22.8898
            8   C1x C    14.7301  -20.7738
            9   C8y C    20.7977  -20.0898
            10  C1x C    14.7301  -22.1825
            11  C8x C    20.9555  -18.6986
            12  S2x S    22.0779  -20.6628
            13  C8x C    22.3234  -18.4063
            14  C8x C    23.0248  -19.6223
            15  C8x C    23.8979  -21.4974
            16  C8x C    23.8979  -22.8772
            17  C8x C    25.0927  -23.5670
            18  C8x C    26.2877  -22.8772
            19  C8y C    26.2877  -21.4974
            20  C8y C    25.0927  -20.8076
            21  C8y C    27.4825  -20.8076
            22  C8y C    27.4825  -19.4278
            23  C8y C    26.2877  -18.7380
            24  C8x C    25.0927  -19.4278
            25  C1b C    29.3693  -21.6366
            26  C8y C    30.9624  -20.8176
            27  C8y C    32.1320  -21.4929
            28  C8y C    33.3269  -20.8029
            29  C8x C    33.3269  -19.4232
            30  C8y C    32.1572  -18.7480
            31  C8y C    30.9623  -19.4379
            32  C8x C    32.1320  -22.8726
            33  C8x C    33.3270  -23.5624
            34  C8x C    34.5218  -22.8725
            35  C8x C    34.5218  -21.4928
            36  C6a C    26.2877  -17.3584
            37  O6a O    27.5011  -16.6577
            38  O6a O    25.1114  -16.6792
            39  C6a C    32.1570  -17.3583
            40  O6a O    30.9765  -16.6769
            41  O6a O    33.3662  -16.6599
            42  O1a O    28.6794  -18.7368
            43  O1a O    29.7422  -18.7334
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   20  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   27  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   28  35 1
            40   23  36 1
            41   36  37 2
            42   36  38 1
            43   30  39 1
            44   39  40 2
            45   39  41 1
            46   22  42 1
            47   31  43 1


entry: D00487
name: --- - Pyridostigmine bromide (JP15/USP) - Mestinon (TN)
formula: C9H13N2O2. Br
activity: Cholinergic
remark: Therapeutic category: 1239
kcf:
ATOM        14
            1   C8y C    22.7804  -19.1037
            2   O7a O    23.9867  -19.7914
            3   C8x C    22.7804  -17.6993
            4   C8x C    21.5683  -19.7973
            5   C7a C    25.1987  -19.0980
            6   N5y N    21.5683  -16.9941 #+
            7   C8x C    20.3503  -19.1037
            8   N1c N    26.4110  -19.7856
            9   O7a O    25.1930  -17.6877
            10  C8x C    20.3503  -17.6993
            11  C1a C    21.5740  -15.5956
            12  C1a C    27.6173  -19.0804
            13  C1a C    26.4110  -21.1843
            14  X   Br   18.8004  -16.8580 #-
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    7  10 2


entry: D00489
name: --- - Pyrvinium pamoate (JAN/USP) - Povan (TN)
formula: C26H28N3. C23H16O6()2
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        58
            1   N4y N    24.9228  -19.0697
            2   C8y C    26.3199  -19.0238
            3   C8y C    24.0826  -20.1841
            4   C8y C    24.1232  -17.9148
            5   C8x C    26.9985  -20.2516
            6   C8x C    27.0469  -17.8204
            7   C8y C    22.7502  -19.7318
            8   C1a C    24.4867  -21.5250
            9   C8x C    22.7825  -18.3265
            10  C1a C    24.5834  -16.5902
            11  C8x C    28.4038  -20.2139
            12  C8x C    28.4523  -17.8448
            13  C2b C    21.5385  -20.4265
            14  C8x C    29.1226  -19.0805
            15  C2b C    20.3271  -19.7318
            16  C8y C    19.1157  -20.4345
            17  N5y N    17.8962  -19.7400 #+
            18  C8x C    19.1157  -21.8480
            19  C8y C    16.6845  -20.4427
            20  C1a C    17.9500  -18.3347
            21  C8x C    17.8962  -22.5507
            22  C8y C    16.6845  -21.8480
            23  C8x C    15.4649  -19.7400
            24  C8x C    15.4649  -22.5507
            25  C8x C    14.2535  -20.4427
            26  C8y C    14.2535  -21.8480
            27  N1c N    13.0340  -22.5425
            28  C1a C    13.0260  -23.9478
            29  C1a C    11.8142  -21.8287
            30  C8x C    31.5979  -21.7074
            31  C8x C    31.5979  -23.0872
            32  C8x C    32.7927  -23.7770
            33  C8x C    33.9877  -23.0872
            34  C8y C    33.9877  -21.7074
            35  C8y C    32.7927  -21.0176
            36  C8y C    35.1825  -21.0176
            37  C8y C    35.1825  -19.6378
            38  C8y C    33.9877  -18.9480
            39  C8x C    32.7927  -19.6378
            40  C1b C    37.0693  -21.8466
            41  C8y C    38.6624  -21.0276
            42  C8y C    39.8320  -21.7029
            43  C8y C    41.0269  -21.0129
            44  C8x C    41.0269  -19.6332
            45  C8y C    39.8572  -18.9580
            46  C8y C    38.6623  -19.6479
            47  C8x C    39.8320  -23.0826
            48  C8x C    41.0270  -23.7724
            49  C8x C    42.2218  -23.0825
            50  C8x C    42.2218  -21.7028
            51  C6a C    33.9877  -17.5684
            52  O6a O    35.2011  -16.8677
            53  O6a O    32.8114  -16.8892
            54  C6a C    39.8570  -17.5683
            55  O6a O    38.6765  -16.8869
            56  O6a O    41.0662  -16.8699
            57  O1a O    36.3794  -18.9468
            58  O1a O    37.4422  -18.9434
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 2
            22   19  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 2
            26   26  27 1
            27   27  28 1
            28    7   9 1
            29   12  14 1
            30   21  22 1
            31   25  26 1
            32   27  29 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   34  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   35  39 1
            44   36  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   41  46 2
            52   42  47 1
            53   47  48 2
            54   48  49 1
            55   49  50 2
            56   43  50 1
            57   38  51 1
            58   51  52 2
            59   51  53 1
            60   45  54 1
            61   54  55 2
            62   54  56 1
            63   37  57 1
            64   46  58 1


entry: D00490
name: --- - Oxymetholone (JP15/USP) - Anadrol-50 (TN)
formula: C21H32O3
activity: Androgen
remark: Same as: C07393 Therapeutic category: 2442
kcf:
ATOM        24
            1   C1y C    25.6433  -17.1733
            2   C1y C    26.8160  -17.8618
            3   C1z C    24.4589  -17.8502
            4   C1x C    25.6550  -15.8138
            5   C1y C    27.9888  -17.1850
            6   C1x C    26.8160  -19.2212
            7   C1y C    24.4531  -19.2095
            8   C1x C    23.2861  -17.1674
            9   C1x C    26.8394  -15.1429
            10  C1z C    28.0064  -15.8314
            11  C1x C    30.4043  -17.2141
            12  C1x C    25.6316  -19.8923
            13  C1x C    23.2861  -19.8863
            14  C2y C    22.1017  -17.8502
            15  C1z C    29.1849  -15.1663
            16  C1x C    30.3519  -15.8605
            17  C5x C    22.1017  -19.2095
            18  C2b C    20.9290  -17.1674
            19  C1a C    30.3052  -14.4137
            20  O1a O    29.2025  -13.4509
            21  O5x O    20.9290  -19.8863
            22  O1a O    19.7446  -17.8502
            23  C1a C    28.0064  -14.4314
            24  C1a C    24.4589  -16.4502
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1 #Down
            19   15  20 1 #Up
            20   17  21 2
            21   18  22 1
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1
            26   10  23 1 #Up
            27    3  24 1 #Up


entry: D00491
name: --- - Paclitaxel (JAN/USP) - Taxol (TN)
formula: C47H51NO14
activity: Antineoplastic
remark: Same as: C07394 Therapeutic category: 4240
kcf:
ATOM        62
            1   C1y C    30.3147  -15.6783
            2   C1z C    31.4310  -16.3169
            3   C1y C    29.5091  -16.5529
            4   C1z C    30.3147  -14.3835
            5   C1y C    32.5472  -15.6783
            6   C1x C    32.5933  -17.0591
            7   O7a O    31.4196  -17.7152
            8   C1z C    27.0119  -16.5357
            9   O7a O    29.5265  -18.8260
            10  C5x C    28.6174  -13.3077
            11  C1y C    31.4310  -13.7448
            12  C1a C    30.4010  -12.3336
            13  O2x O    33.6348  -16.4147
            14  C1x C    32.5472  -14.3835
            15  C7a C    32.6221  -18.4171
            16  C1z C    27.0119  -15.2410
            17  C1x C    25.8957  -17.1857
            18  O1a O    26.9947  -17.7957
            19  C7a C    28.3987  -19.4532
            20  C1y C    25.9015  -13.3133
            21  O5x O    28.6404  -11.8921
            22  O1a O    31.4368  -12.5886
            23  C1a C    33.8361  -17.7380
            24  O7a O    32.6107  -19.8154
            25  C2y C    25.8957  -14.6022
            26  C1a C    27.8862  -14.2513
            27  C1a C    28.0186  -15.7414
            28  C1y C    24.7795  -16.5357
            29  C8y C    28.4515  -20.7477
            30  O7a O    27.2939  -18.7914
            31  O7a O    24.7851  -12.6632
            32  C2y C    24.7795  -15.2410
            33  O7a O    23.3006  -17.2720
            34  C7a C    24.7851  -11.3743
            35  C1a C    23.6632  -14.6022
            36  C7a C    22.1440  -16.6046
            37  C1a C    25.9015  -10.7298
            38  O7a O    23.6747  -10.7298
            39  C1c C    20.9760  -17.2778
            40  O7a O    22.1440  -15.2640
            41  C1c C    19.8137  -16.6046
            42  O1a O    20.9760  -18.6185
            43  C8y C    18.6514  -17.2778
            44  N1b N    19.8137  -15.2640
            45  C8x C    17.4833  -16.6046
            46  C8x C    18.6514  -18.6185
            47  C5a C    18.6456  -14.5965
            48  C8x C    16.3210  -17.2778
            49  C8x C    17.4833  -19.2974
            50  C8y C    18.6456  -13.2557
            51  O5a O    17.4833  -15.2640
            52  C8x C    16.3210  -18.6185
            53  C8x C    17.4777  -12.5826
            54  C8x C    19.8079  -12.5826
            55  C8x C    17.4777  -11.2361
            56  C8x C    19.8079  -11.2361
            57  C8x C    18.6456  -10.5628
            58  C8x C    27.1621  -21.4307
            59  C8x C    27.1429  -22.8143
            60  C8x C    28.4019  -23.5221
            61  C8x C    29.6221  -22.8391
            62  C8x C    29.6405  -21.4555
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1


entry: D00492
name: --- - Pancuronium bromide (JP15/USAN) - Pavulon (TN)
formula: C35H60N2O4. 2Br
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        43
            1   C1y C    26.8959  -20.5388
            2   C1y C    25.7302  -21.2091
            3   C1z C    26.9135  -19.1864
            4   C1x C    29.2452  -20.4979
            5   C1y C    24.5586  -20.5214
            6   C1x C    25.7302  -22.5673
            7   C1y C    28.0968  -18.5219
            8   C1x C    25.7535  -18.4928
            9   C1a C    26.9426  -17.8924
            10  C1y C    29.2626  -19.2155
            11  C1z C    23.3752  -21.1917
            12  C1x C    24.5702  -19.1690
            13  C1x C    24.5469  -23.2435
            14  O7a O    28.1083  -16.7963
            15  N2y N    30.4459  -18.5452 #+
            16  C1y C    23.3693  -22.5616
            17  C1x C    22.1977  -20.5155
            18  C1a C    23.2934  -19.9559
            19  C7a C    26.9367  -16.0967
            20  C1x C    31.6118  -19.2448
            21  C1x C    30.4576  -17.1929
            22  C1a C    30.4518  -20.1600
            23  C1x C    22.1977  -23.2378
            24  C1y C    21.0260  -21.1917
            25  C1a C    25.7476  -16.7672
            26  O7a O    26.9542  -14.7386
            27  C1x C    32.7951  -18.5802
            28  C1x C    31.6409  -16.5224
            29  C1y C    21.0260  -22.5616
            30  N2y N    19.7027  -20.3114 #+
            31  C1x C    32.8125  -17.2220
            32  O7a O    19.8427  -23.2378
            33  C1x C    19.6386  -18.9591
            34  C1x C    18.5311  -20.9935
            35  C1a C    20.8860  -18.7781
            36  C7a C    19.8427  -24.5959
            37  C1x C    18.5311  -18.2771
            38  C1x C    17.3537  -20.3174
            39  C1a C    18.6653  -25.2778
            40  O7a O    21.0260  -25.2778
            41  C1x C    17.3594  -18.9591
            42  X   Br   19.7843  -16.9191 #-
            43  X   Br   31.0056  -22.2866 #-
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42    8  12 1
            43   13  16 1
            44   24  29 1
            45   28  31 1
            46   38  41 1


entry: D00493
name: --- - Prochlorperazine (JAN/USP) - Compro (TN)
formula: C20H24ClN3S
activity: Anti-emetic
remark: Same as: C07403 Therapeutic category: 1172
kcf:
ATOM        25
            1   N1y N    21.5319  -17.9365
            2   C8y C    20.3258  -18.6474
            3   C8y C    22.7440  -18.6474
            4   C1b C    21.5904  -16.5321
            5   C8y C    20.3258  -20.0459
            6   C8x C    19.1196  -17.9423
            7   C8y C    22.7380  -20.0459
            8   C8x C    23.9442  -17.9423
            9   C1b C    22.8023  -15.8271
            10  S2x S    21.5319  -20.7393
            11  C8x C    19.1196  -20.7393
            12  C8x C    17.9075  -18.6474
            13  C8x C    23.9326  -20.7450
            14  C8y C    25.1621  -18.6532
            15  C1b C    22.7964  -14.4286
            16  C8x C    17.9075  -20.0459
            17  C8x C    25.1564  -20.0576
            18  N1y N    23.9968  -13.7177
            19  C1x C    25.2147  -14.4170
            20  C1x C    23.9852  -12.3192
            21  C1x C    26.4266  -13.7120
            22  C1x C    25.2030  -11.6142
            23  N1y N    26.4909  -12.3076
            24  C1a C    27.6328  -11.6026
            25  X   Cl   26.3669  -17.9642
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25   12  16 1
            26   14  17 1
            27   22  23 1
            28   14  25 1


entry: D00497
name: --- - Phenoxymethylpenicillin potassium (JAN) - Penicillin V potassium (USP) - Veetids (TN)
formula: C16H17N2O5S. K
activity: Antibadterial
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        25
            1   C1y C    28.2474  -15.2160
            2   C5x C    28.2474  -16.6202
            3   N1y N    29.6517  -16.6202
            4   C1y C    29.6517  -15.2160
            5   C1y C    30.9856  -17.0414
            6   C1z C    31.8280  -15.9180
            7   S2x S    30.9856  -14.7946
            8   C1a C    32.8111  -16.9009
            9   C1a C    32.8111  -14.9350
            10  C6a C    31.4771  -18.3753
            11  O0  O    32.8811  -18.3753 #-
            12  O6a O    30.6344  -19.4986
            13  N1b N    27.0539  -14.5138
            14  C5a C    25.8603  -15.2160
            15  O5x O    27.0539  -17.3222
            16  O5a O    25.8603  -16.6202
            17  C1b C    24.6414  -14.5187
            18  O2a O    23.4495  -15.2137
            19  C8y C    22.2365  -14.5133
            20  C8x C    22.2362  -13.0845
            21  C8x C    21.0242  -12.3850
            22  C8x C    19.8125  -13.0849
            23  C8x C    19.8127  -14.5138
            24  C8x C    21.0247  -15.2132
            25  Z   K    34.3547  -18.4020 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   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


entry: D00498
name: --- - Pentazocine (JP15/USP) - Fortral (TN)
formula: C19H27NO
activity: Analgesic
remark: Same as: C07421 Therapeutic category: 1149
kcf:
ATOM        21
            1   C1z C    21.6706  -20.1638
            2   C8y C    21.6997  -18.8258
            3   C1y C    22.8563  -20.8357
            4   C1x C    22.6520  -19.2116
            5   C1a C    20.5310  -20.8297
            6   C8y C    22.8680  -18.1597
            7   C8x C    20.5474  -18.1480
            8   C1y C    24.0190  -20.1755
            9   C1a C    22.8563  -22.1734
            10  C1x C    25.2284  -19.2057
            11  C1x C    24.0248  -18.8375
            12  C8x C    22.8797  -16.8278
            13  C8y C    20.5591  -16.8102
            14  N1y N    25.1760  -20.8531
            15  C8x C    21.7289  -16.1500
            16  O1a O    19.4023  -16.1435
            17  C1b C    26.3207  -20.1885
            18  C2b C    27.4714  -20.8522
            19  C2c C    28.6223  -20.1885
            20  C1a C    29.7771  -20.8507
            21  C1a C    28.6275  -18.8542
BOND        23
            1     7  13 2
            2     8  14 1 #Up
            3    12  15 2
            4     8  11 1
            5    10  14 1
            6    13  15 1
            7    13  16 1
            8     1   2 1
            9     1   3 1
            10    1   4 1 #Up
            11    1   5 1
            12    2   6 2
            13    2   7 1
            14    3   8 1
            15   14  17 1
            16    3   9 1 #Down
            17   17  18 1
            18    4  10 1
            19   18  19 2
            20    6  11 1
            21   19  20 1
            22    6  12 1
            23   19  21 1


entry: D00502
name: --- - Pergolide mesilate (JAN) - Pergolide mesylate (USP) - Permax (TN)
formula: C19H26N2S. CH4SO3
activity: Dopamine agonist
remark: Therapeutic category: 1169
kcf:
ATOM        27
            1   C8y C    18.8582  -21.8811
            2   C8y C    18.8640  -20.5217
            3   C8y C    20.0310  -22.5639
            4   C8y C    17.6679  -22.5579
            5   C1y C    20.0368  -19.8390
            6   C8x C    17.6855  -19.8156
            7   C1x C    21.2097  -21.8870
            8   C8x C    20.0310  -23.9233
            9   N4x N    17.6679  -23.9233
            10  C8x C    16.4893  -21.8637
            11  C1y C    21.2097  -20.5217
            12  C1x C    20.0484  -18.4796
            13  C8x C    16.4951  -20.4924
            14  N1y N    22.3941  -19.8566
            15  C1y C    21.2329  -17.8144
            16  C1x C    22.4057  -18.4970
            17  C1b C    23.5610  -20.5391
            18  C1b C    21.2388  -16.4432
            19  C1b C    24.7513  -19.8682
            20  S2a S    22.4233  -15.7663
            21  C1a C    25.9241  -20.5625
            22  C1a C    22.4349  -14.4011
            23  S4a S    31.2682  -20.5100
            24  C1a C    29.8738  -20.4926
            25  O1d O    32.6628  -20.5042
            26  O3c O    31.2682  -19.1039
            27  O3c O    31.2625  -21.9104
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1
            26   23  24 1
            27   23  25 1
            28   23  26 2
            29   23  27 2


entry: D00503
name: --- - Perphenazine (JP15/USP) - Trilafon (TN)
formula: C21H26ClN3OS
activity: Antipsychotic
remark: Same as: C07427 Therapeutic category: 1172
kcf:
ATOM        27
            1   N1y N    20.2610  -21.9321
            2   C8y C    19.0492  -22.6253
            3   C8y C    21.4555  -22.6253
            4   C8y C    19.0492  -24.0178
            5   C8x C    17.8488  -21.9321
            6   C8y C    21.4555  -24.0178
            7   C8x C    22.6499  -21.9321
            8   S2x S    20.2610  -24.7170
            9   C8x C    17.8488  -24.7170
            10  C8x C    16.6370  -22.6253
            11  C8x C    22.6499  -24.7170
            12  C8y C    23.8619  -22.6253
            13  C8x C    16.6370  -24.0178
            14  C8x C    23.8619  -24.0178
            15  C1b C    20.1960  -20.5105
            16  C1b C    21.4364  -19.7996
            17  C1b C    21.4200  -18.4100
            18  N1y N    22.6241  -17.6958
            19  C1x C    23.8399  -18.3788
            20  C1x C    25.0441  -17.6646
            21  N1y N    25.0276  -16.2647
            22  C1x C    23.8118  -15.5817
            23  C1x C    22.6077  -16.2958
            24  C1b C    26.2666  -15.5300
            25  C1b C    27.4786  -16.2112
            26  O1a O    28.6928  -15.4910
            27  X   Cl   25.0857  -21.9156
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 2
            13   11  14 2
            14    6   8 1
            15   10  13 1
            16   12  14 1
            17    1  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   12  27 1


entry: D00505
name: --- - Phenelzine sulfate (USP) - Nardil (TN)
formula: C8H12N2. H2SO4
activity: Antidepressant
remark: Therapeutic category: 1173
kcf:
ATOM        15
            1   C8y C    23.2934  -19.8505
            2   C8x C    23.2934  -18.4399
            3   C8x C    24.5119  -20.5501
            4   C1b C    22.0868  -20.5560
            5   C8x C    24.5061  -17.7403
            6   C8x C    25.7187  -19.8448
            7   C1b C    20.8684  -19.8565
            8   C8x C    25.7246  -18.4399
            9   N1b N    19.6616  -20.5618
            10  N1a N    18.4489  -19.8681
            11  S4a S    29.3507  -19.2385
            12  O1d O    27.9574  -19.2385
            13  O1d O    30.7439  -19.2385
            14  O3c O    29.3449  -17.8394
            15  O3c O    29.3449  -20.6318
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10    6   8 2
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   11  15 2


entry: D00507
name: --- - Phenoxybenzamine hydrochloride (USP) - Dibenzyline (TN)
formula: C18H22ClNO. HCl
activity: Antihypertensive
remark: Therapeutic category: 2190
kcf:
ATOM        22
            1   C8y C    19.0915  -19.7686
            2   C1b C    20.3035  -20.4677
            3   C8x C    17.8855  -20.4677
            4   C8x C    19.0915  -18.3878
            5   N1c N    21.5037  -19.7686
            6   C8x C    16.6853  -19.7686
            7   C8x C    17.8855  -17.6827
            8   C1c C    22.6981  -20.4677
            9   C1b C    21.5037  -18.3878
            10  C8x C    16.6853  -18.3878
            11  C1b C    23.9041  -19.7686
            12  C1a C    22.6981  -21.8602
            13  C1b C    22.7971  -17.9157
            14  O2a O    25.1160  -20.4677
            15  X   Cl   22.7971  -16.5233
            16  C8y C    26.5319  -19.6929
            17  C8x C    26.4967  -18.3062
            18  C8x C    27.7204  -20.4153
            19  C8x C    27.7903  -17.6420
            20  C8x C    28.9555  -19.7452
            21  C8x C    28.9788  -18.3702
            22  X   Cl   32.5446  -19.2383
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21    7  10 2
            22   20  21 2


entry: D00509
name: --- - Phentolamine mesilate (JAN) - Phentolamine mesylate (USP) - Regitine (TN)
formula: C17H19N3O. CH4SO3
activity: Anti-adrenergic
remark: Therapeutic category: 2190 7290
kcf:
ATOM        26
            1   N1c N    21.7933  -19.6379
            2   C8y C    23.0069  -20.3381
            3   C8y C    20.5855  -20.3381
            4   C1b C    21.7933  -18.2376
            5   C8x C    24.2205  -19.6379
            6   C8x C    23.0069  -21.7385
            7   C8x C    20.5855  -21.7442
            8   C8x C    19.3718  -19.6379
            9   C2y C    23.0069  -17.5433
            10  C8y C    25.4342  -20.3440
            11  C8x C    24.2147  -22.4387
            12  C8x C    19.3718  -22.4387
            13  C8x C    18.1582  -20.3381
            14  N1x N    24.2965  -18.1093
            15  N2x N    23.1587  -16.1487
            16  C8x C    25.4342  -21.7442
            17  O1a O    26.6420  -19.6379
            18  C8y C    18.1582  -21.7442
            19  C1x C    25.2241  -17.0707
            20  C1x C    24.5298  -15.8570
            21  C1a C    16.9445  -22.4444
            22  S4a S    31.7363  -19.5724
            23  C1a C    30.3403  -19.5653
            24  O1d O    33.1322  -19.5724
            25  O3c O    31.7292  -20.9684
            26  O3c O    31.7292  -18.1765
BOND        27
            1     2   5 1
            2     2   6 2
            3     3   7 1
            4     3   8 2
            5     4   9 1
            6     5  10 2
            7     6  11 1
            8     7  12 2
            9     8  13 1
            10    9  14 1
            11    9  15 2
            12   10  16 1
            13   10  17 1
            14   12  18 1
            15   14  19 1
            16   15  20 1
            17   18  21 1
            18   11  16 2
            19   13  18 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
            24   22  23 1
            25   22  24 1
            26   22  25 2
            27   22  26 2


entry: D00510
name: --- - Phenylbutazone (JP15/USP) - Azolid (TN)
formula: C19H20N2O2
activity: Antirheumatic
remark: Same as: C07440 Therapeutic category: 1144
kcf:
ATOM        23
            1   C1y C    18.0563  -13.2647
            2   C1b C    19.4591  -13.2647
            3   C5x C    17.2145  -12.1424
            4   N1y N    15.9053  -12.5633
            5   N1y N    15.9053  -13.9662
            6   C5x C    17.2145  -14.3870
            7   O5x O    17.6822  -15.6964
            8   O5x O    17.6822  -10.8331
            9   C8x C    12.2578  -10.4590
            10  C8x C    12.2578  -11.8619
            11  C8x C    13.4736  -12.5633
            12  C8y C    14.6894  -11.8619
            13  C8x C    14.6894  -10.4590
            14  C8x C    13.4736   -9.7576
            15  C8x C    12.2578  -14.6676
            16  C8x C    12.2578  -16.0705
            17  C8x C    13.4736  -16.7719
            18  C8x C    14.6894  -16.0705
            19  C8y C    14.6894  -14.6676
            20  C8x C    13.4736  -13.9662
            21  C1b C    20.1606  -12.0498
            22  C1b C    21.5634  -12.0498
            23  C1a C    22.2653  -10.8343
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1


entry: D00511
name: --- - Phenylephrine hydrochloride (JP15/USP) - Neo-synephrine (TN)
formula: C9H13NO2. HCl
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 1311 2160
comment: Component of Sandol P (TN)
kcf:
ATOM        13
            1   C8y C    25.8174  -19.8792
            2   C1c C    24.6007  -20.5835
            3   C8x C    25.8174  -18.4820
            4   C8x C    27.0282  -20.5778
            5   C1b C    23.3840  -19.8792
            6   O1a O    24.6007  -21.9808
            7   C8y C    27.0282  -17.7834
            8   C8x C    28.2392  -19.8792
            9   N1b N    22.1732  -20.5835
            10  C8x C    28.2392  -18.4820
            11  O1a O    27.0282  -16.3804
            12  C1a C    20.9622  -19.8792
            13  X   Cl   30.5200  -21.2800
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    8  10 1


entry: D00514
name: --- - Dexmedetomidine (USAN) - Precedex (TN)
formula: C13H16N2
activity: Tranquilizer
remark: Same as: C07450 Therapeutic category: 1129
kcf:
ATOM        15
            1   C8y C    27.7011  -15.0147
            2   C1c C    28.9120  -14.3069
            3   C8y C    26.4901  -14.3069
            4   C8x C    27.7011  -16.4069
            5   C8y C    30.1404  -15.0147
            6   C1a C    28.9120  -12.9087
            7   C8y C    25.2734  -15.0147
            8   C1a C    26.4844  -12.9087
            9   C8x C    26.4901  -17.1089
            10  C8x C    30.1758  -16.4176
            11  N5x N    31.4532  -14.5448
            12  C8x C    25.2792  -16.4186
            13  C1a C    24.0625  -14.3127
            14  N4x N    31.5185  -16.8088
            15  C8x C    32.2943  -15.6543
BOND        16
            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    7  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 2
            15    9  12 1
            16   14  15 1


entry: D00516
name: --- - Isosorbide dinitrate (JP15/USP) - Isordil (TN)
formula: C6H8N2O8
activity: Vasodilator [coronary]
remark: Same as: C07456 Therapeutic category: 2171
kcf:
ATOM        16
            1   C1y C    23.0942  -17.4314
            2   C1y C    23.1000  -16.0286
            3   C1y C    24.4326  -17.8697
            4   O2x O    21.7674  -17.8580
            5   C1y C    21.7674  -15.5903
            6   O2x O    24.4385  -15.5903
            7   C1x C    25.2566  -16.7300
            8   O2a O    24.8592  -19.1965
            9   C1x C    20.9434  -16.7242
            10  O2a O    21.3349  -14.2578
            11  N2b N    26.2268  -19.4944 #+
            12  N2b N    19.9673  -13.9713 #+
            13  O3a O    27.1678  -18.3200
            14  O0  O    26.6536  -20.8270 #-
            15  O3a O    19.0322  -15.0117
            16  O0  O    19.5349  -12.6447 #-
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16    5   9 1
            17    6   7 1


entry: D00518
name: --- - Diclofenamide (JP15) - Dichlorphenamide (USP) - Daranide (TN)
formula: C6H6Cl2N2O4S2
activity: Carbonic anhydrase inhibitor
remark: Same as: C07459 Therapeutic category: 1319
kcf:
ATOM        16
            1   C8y C     8.9600  -15.7500
            2   C8x C     8.9600  -17.1500
            3   C8y C    10.1724  -17.8500
            4   C8y C    11.3849  -17.1500
            5   C8y C    11.3849  -15.7500
            6   C8x C    10.1724  -15.0500
            7   S4a S     7.7476  -15.0500
            8   S4a S    12.6160  -15.0390
            9   N1a N     6.5351  -14.3500
            10  O3c O     8.4630  -13.8335
            11  O3c O     7.0437  -16.2469
            12  N1a N    13.8284  -14.3390
            13  O3c O    11.9167  -13.8281
            14  O3c O    13.3168  -16.2526
            15  X   Cl   10.1724  -19.2498
            16  X   Cl   12.6160  -17.8610
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     1   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 2
            11    7  11 2
            12    8  12 1
            13    8  13 2
            14    8  14 2
            15    3  15 1
            16    4  16 1


entry: D00520
name: --- - Dimenhydrinate (JP15/USP) - Dramamine (TN)
formula: C17H22NO. C7H6ClN4O2
activity: Anti-emetic
remark: Therapeutic category: 1331
kcf:
ATOM        33
            1   C8y C    35.1187  -15.5260
            2   C8y C    35.1187  -16.9532
            3   C8y C    36.3177  -14.8182
            4   N5x N    33.8086  -15.0931 #-
            5   N4y N    36.3177  -17.6374
            6   N5x N    33.8086  -17.3858
            7   N4y N    37.5400  -15.5551
            8   O5x O    36.3177  -13.4379
            9   C8y C    32.9956  -16.2513
            10  C8y C    37.5400  -16.9004
            11  C1a C    36.3177  -19.0703
            12  C1a C    38.7916  -14.8767
            13  X   Cl   31.5919  -16.2571
            14  O5x O    38.7916  -17.6023
            15  C1c C    24.2832  -16.5093
            16  C8y C    23.0725  -17.2169
            17  C8y C    25.4997  -17.2169
            18  O2a O    24.2890  -15.1115
            19  C8x C    23.0725  -18.6089
            20  C8x C    21.8618  -16.5093
            21  C8x C    25.4940  -18.6089
            22  C8x C    26.7047  -16.5093
            23  C1b C    25.4997  -14.4096
            24  C8x C    21.8618  -19.3050
            25  C8x C    20.6511  -17.2169
            26  C8x C    26.7047  -19.3050
            27  C8x C    27.9153  -17.2169
            28  C8x C    20.6511  -18.6089
            29  C8x C    27.9094  -18.6089
            30  C1b C    26.7023  -15.1027
            31  N1c N    27.8824  -14.4200 #+
            32  C1a C    29.0785  -15.1094
            33  C1a C    27.8814  -13.0202
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    6   9 2
            15    7  10 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   16  20 2
            21   17  21 2
            22   17  22 1
            23   18  23 1
            24   19  24 2
            25   20  25 1
            26   21  26 1
            27   22  27 2
            28   24  28 1
            29   26  29 2
            30   25  28 2
            31   27  29 1
            32   23  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1


entry: D00522
name: --- - Candesartan (USAN) - Blopress (TN)
formula: C24H20N6O3
activity: Antagonist [angiotensin II receptor]; Antihypertensive
remark: Same as: C07468 Therapeutic category: 2149 2171
kcf:
ATOM        33
            1   C8x C    19.3325  -15.5731
            2   C8x C    19.3325  -14.1645
            3   C8x C    20.5298  -13.4602
            4   C8y C    21.7975  -14.1645
            5   C8y C    21.7975  -15.5731
            6   C8y C    20.5298  -16.2774
            7   N5x N    23.1357  -13.7419
            8   C8y C    23.9104  -14.8688
            9   N4y N    23.1357  -15.9957
            10  O2a O    25.3190  -14.8688
            11  C1b C    26.0233  -13.6715
            12  C6a C    20.5298  -17.6860
            13  O6a O    19.3325  -18.3903
            14  O6a O    21.7271  -18.3903
            15  C1b C    23.5582  -17.3338
            16  C8y C    24.9668  -17.3338
            17  C8x C    25.6711  -16.1365
            18  C8x C    27.0797  -16.1365
            19  C8y C    27.7840  -17.3338
            20  C8x C    27.0797  -18.5311
            21  C8x C    25.6711  -18.5311
            22  C8y C    29.1926  -17.3338
            23  C8y C    29.8969  -16.1365
            24  C8x C    31.3055  -16.1365
            25  C8x C    32.0098  -17.3338
            26  C8x C    31.3055  -18.5311
            27  C8x C    29.8969  -18.5311
            28  C1a C    25.3190  -12.4742
            29  C8y C    29.1926  -14.9392
            30  N5x N    27.7840  -14.9392
            31  N5x N    27.3614  -13.6011
            32  N5x N    28.4883  -12.7559
            33  N4x N    29.6152  -13.6011
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 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13    6  12 1
            14   12  13 1
            15   12  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   11  28 1
            32   23  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   29  33 1


entry: D00524
name: --- - Carbachol (JAN/USP) - Miostat (TN)
formula: C6H15N2O2. Cl
activity: Cholinergic [ophthalmic]
remark: Therapeutic category: 1312
kcf:
ATOM        11
            1   N1d N    14.9107  -14.5542 #+
            2   C1b C    16.0946  -15.2424
            3   C1a C    14.1759  -15.8896
            4   C1a C    14.2283  -13.2187
            5   C1a C    13.5461  -14.5542
            6   C1b C    17.2784  -14.5542
            7   O7a O    18.4623  -15.2424
            8   C7a C    19.6462  -14.5542
            9   N1a N    20.8300  -15.2424
            10  O7a O    19.6462  -13.1896
            11  X   Cl   23.6701  -14.7117 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: D00526
name: --- - Sodium cromoglicate (JP15) - Cromolyn sodium (USP) - Intal (TN) - Gastrocrom (TN)
formula: C23H14O11. 2Na
activity: Anti-asthmatic [prophylactic]
remark: Therapeutic category: 1319 1329 2259 4490
kcf:
ATOM        36
            1   Z   Na    4.4450   -7.9452 #+
            2   Z   Na   24.9023   -8.0156 #+
            3   C8x C     8.9600   -6.5800
            4   C8y C     8.9600   -7.9800
            5   O2x O    10.1724   -8.6800
            6   C8y C    11.3849   -7.9800
            7   C8y C    11.3849   -6.5800
            8   C8y C    10.1724   -5.8800
            9   C8x C    12.5973   -8.6800
            10  C8x C    13.8097   -7.9800
            11  C8x C    13.8097   -6.5800
            12  C8y C    12.5973   -5.8800
            13  O1a O    15.0222   -5.8800
            14  C1c C    15.0222   -4.4800
            15  C1b C    13.8097   -3.7800
            16  O2a O    12.5973   -4.4800
            17  C8x C    16.2346   -6.5800
            18  C8y C    17.4470   -5.8800
            19  O2a O    17.4470   -4.4800
            20  C1b C    16.2346   -3.7800
            21  C8x C    16.2346   -7.9800
            22  C8x C    17.4470   -8.6800
            23  C8y C    18.6595   -7.9800
            24  C8y C    18.6595   -6.5800
            25  O2x O    19.8719   -8.6800
            26  C8y C    21.0844   -7.9800
            27  C8x C    21.0844   -6.5800
            28  C8y C    19.8719   -5.8800
            29  C6a C    22.2968   -8.6800
            30  O0  O    23.5092   -7.9800 #-
            31  O0  O     6.5351   -7.9800 #-
            32  C6a C     7.7476   -8.6800
            33  O6a O     7.7476  -10.0798
            34  O5x O    10.1724   -4.4802
            35  O5x O    19.8719   -4.4800
            36  O6a O    22.2968  -10.0796
BOND        37
            1     3   4 2
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     6   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11    7  12 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   12  16 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   14  20 1
            20   17  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   18  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   24  28 1
            30   26  29 1
            31   29  30 1
            32   31  32 1
            33    4  32 1
            34   32  33 2
            35    8  34 2
            36   28  35 2
            37   29  36 2


entry: D00527
name: --- - Nedocromil sodium (USAN) - Tilade (TN)
formula: C19H15NO7. 2Na
activity: Anti-allergic [prophylactic]
remark: Therapeutic category: 1319 2259
kcf:
ATOM        29
            1   C8y C    26.1027  -17.3423
            2   C8y C    24.8910  -18.0473
            3   C8y C    26.1143  -15.9441
            4   N4y N    27.3086  -18.0590
            5   C8y C    23.6851  -17.3366
            6   C1b C    24.8910  -19.4453
            7   C8x C    24.9084  -15.2450
            8   C8y C    27.3319  -15.2626
            9   C8y C    28.5262  -17.3656
            10  C1b C    27.2969  -19.4570
            11  C8y C    23.6908  -15.9384
            12  O2x O    22.4792  -18.0414
            13  C1b C    23.6734  -20.1444
            14  C8x C    28.5378  -15.9675
            15  O5x O    27.2795  -13.8644
            16  C6a C    29.7262  -18.0821
            17  C1a C    28.5028  -20.1677
            18  C8y C    22.4792  -15.2393
            19  C8y C    21.2616  -17.3366
            20  C1a C    22.4616  -19.4396
            21  O6a O    29.7847  -19.4803
            22  O0  O    30.9497  -17.3889 #-
            23  C8x C    21.2616  -15.9384
            24  O5x O    22.4792  -13.8411
            25  C6a C    20.0557  -18.0414
            26  O6a O    20.0557  -19.4453
            27  O0  O    18.8381  -17.3366 #-
            28  Z   Na   18.1799  -15.0704 #+
            29  Z   Na   31.9924  -15.1403 #+
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 2
            26   25  27 1
            27    7  11 2
            28    9  14 2
            29   19  23 2


entry: D00529
name: --- - Montelukast sodium (JAN/USAN) - Singulair (TN)
formula: C35H35ClNO3S. Na
activity: Anti-asthmatic [leukotriene antagonist]
remark: Therapeutic category: 4490
kcf:
ATOM        42
            1   C1z C    29.9708  -14.6774
            2   C1x C    29.2595  -13.4645
            3   C1x C    28.5596  -14.6891
            4   C1b C    29.9708  -16.0712
            5   C1b C    31.1722  -13.9776
            6   S2a S    28.7578  -16.7769
            7   C6a C    31.1722  -12.5838
            8   C1c C    28.7637  -18.1766
            9   O6a O    32.3911  -11.8781
            10  O0  O    29.9650  -11.8781 #-
            11  C8y C    27.5565  -18.8822
            12  C1b C    29.9767  -18.8705
            13  C8x C    26.3434  -18.1824
            14  C8x C    27.5565  -20.2819
            15  C1b C    31.1780  -18.1707
            16  C8y C    25.1304  -18.8881
            17  C8x C    26.3434  -20.9875
            18  C8y C    32.3911  -18.8648
            19  C2b C    23.9173  -18.1940
            20  C8x C    25.1304  -20.2876
            21  C8y C    32.3969  -20.2585
            22  C8x C    33.5983  -18.1649
            23  C2b C    22.7043  -18.8881
            24  C8x C    33.6100  -20.9584
            25  C1d C    31.1839  -20.9641
            26  C8x C    34.8113  -18.8531
            27  C8y C    21.5029  -18.1940
            28  C8x C    34.8172  -20.2528
            29  C1a C    31.1197  -22.3697
            30  C1a C    29.9708  -21.6523
            31  O1a O    29.9708  -20.2643
            32  N5x N    20.2842  -18.8881
            33  C8x C    21.5088  -16.7944
            34  C8y C    19.1410  -18.1883
            35  C8x C    20.2958  -16.0829
            36  C8y C    19.0770  -16.7827
            37  C8x C    17.8697  -18.8822
            38  C8x C    17.8697  -16.0771
            39  C8y C    16.6509  -18.1883
            40  C8x C    16.6509  -16.7827
            41  X   Cl   15.4320  -18.8822
            42  Z   Na   27.1073  -11.6682 #+
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     8   6 1 #Down
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1
            30   25  31 1
            31   27  32 2
            32   27  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36   34  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   39  41 1
            41    2   3 1
            42   17  20 1
            43   26  28 1
            44   35  36 1
            45   39  40 1


entry: D00531
name: --- - Nitrazepam (JP15/USAN) - Nitrazepam (TN) - Benzalin (TN)
formula: C15H11N3O3
activity: Anticonvulsant; Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C8y C    25.2643  -15.6403
            2   C2y C    26.0798  -16.5607
            3   C8y C    25.2701  -14.3004
            4   C8x C    24.1050  -16.3334
            5   C8y C    26.0857  -17.9355
            6   N2x N    27.5945  -16.5607
            7   C8x C    24.0991  -13.6246
            8   N1x N    26.8314  -13.4090
            9   C8y C    22.9341  -15.6577
            10  C8x C    24.9148  -18.6055
            11  C8x C    27.2741  -18.5996
            12  C1x C    28.4159  -15.7975
            13  C8x C    22.9282  -14.3061
            14  C5x C    28.4100  -14.2304
            15  N2b N    21.7689  -16.3451 #+
            16  C8x C    24.9205  -19.9745
            17  C8x C    27.2800  -19.9687
            18  O5x O    29.5752  -13.5373
            19  O3a O    21.7805  -17.7608
            20  O0  O    20.5339  -15.6460 #-
            21  C8x C    26.0915  -20.6503
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   15  19 2
            19   15  20 1
            20   16  21 2
            21    9  13 1
            22   12  14 1
            23   17  21 1


entry: D00537
name: --- - Topiramate (JAN/USAN) - Topamax (TN)
formula: C12H21NO8S
activity: Anticonvulsant
remark: Same as: C07502 Therapeutic category: 1139
kcf:
ATOM        22
            1   C1z C    25.3046  -17.3949
            2   C1y C    24.0984  -18.0942
            3   O2x O    26.3475  -18.3213
            4   O2x O    25.3046  -15.9906
            5   C1y C    22.8865  -17.3949
            6   O2x O    24.3957  -19.4576
            7   C1z C    25.9282  -19.6733
            8   C1x C    24.0925  -15.2856
            9   C1y C    22.8806  -15.9906
            10  O2x O    21.5521  -17.8260
            11  O2x O    21.5462  -15.5595
            12  C1z C    20.7247  -16.6957
            13  C1a C    19.7225  -15.6876
            14  C1a C    19.7225  -17.6803
            15  C1b C    26.6914  -17.3949
            16  O2a O    27.3906  -16.1829
            17  S4a S    28.7831  -16.1829
            18  O3c O    28.7774  -17.5813
            19  C1a C    25.5659  -21.0256
            20  C1a C    27.3282  -19.6733
            21  O3c O    30.1831  -16.1829
            22  N1a N    28.7831  -14.7829
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    6   7 1
            15    8   9 1
            16   11  12 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20    1  15 1 #Down
            21    7  19 1
            22    7  20 1
            23   17  21 2
            24   17  22 1


entry: D00538
name: --- - Zonisamide (JAN/USAN) - Excegran (TN)
formula: C8H8N2O3S
activity: Anticonvulsant
remark: Same as: C07504 Therapeutic category: 1139
kcf:
ATOM        14
            1   C8y C    23.2246  -18.0420
            2   C8y C    24.5519  -17.6112
            3   C8y C    23.2246  -19.4447
            4   C8x C    22.0139  -17.3435
            5   N5x N    25.3783  -18.7462
            6   O2x O    24.5576  -19.8813
            7   C8x C    22.0139  -20.1433
            8   C8x C    20.7973  -18.0420
            9   C8x C    20.7973  -19.4447
            10  C1b C    24.5519  -16.2112
            11  S4a S    25.7651  -15.5107
            12  O3c O    26.9775  -14.8107
            13  N1a N    25.0763  -14.3183
            14  O3c O    26.4767  -16.7426
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   11  14 2


entry: D00540
name: --- - Glycopyrronium bromide (JAN) - Glycopyrrolate (USP) - Robinul (TN)
formula: C19H28NO3. Br
activity: Anticholinergic
remark: Therapeutic category: 2329
kcf:
ATOM        24
            1   C1d C    28.9109  -15.0979
            2   C1y C    27.4439  -15.1503
            3   C8y C    28.9169  -16.5590
            4   C7a C    30.2611  -15.1503
            5   O1a O    28.9226  -13.8821
            6   C1x C    26.6081  -13.9521
            7   C1x C    26.5730  -16.3193
            8   C8x C    27.7187  -17.2661
            9   C8x C    30.1267  -17.2544
            10  O7a O    30.9448  -13.9347
            11  O7a O    30.9800  -16.3427
            12  C1x C    25.2113  -14.3847
            13  C1x C    25.1879  -15.8459
            14  C8x C    27.7304  -18.6630
            15  C8x C    30.1325  -18.6396
            16  C1y C    32.3359  -13.9113
            17  C8x C    28.9343  -19.3409
            18  C1x C    33.1367  -12.7774
            19  C1x C    33.1717  -15.0218
            20  N2y N    34.4693  -13.1865 #+
            21  C1x C    34.4168  -14.5775
            22  C1a C    34.9132  -11.9241
            23  C1a C    35.8895  -13.5372
            24  X   Br   34.1135  -17.0488 #-
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   12  13 1
            24   15  17 1
            25   20  21 1


entry: D00541
name: --- - Hycanthone (USAN)
formula: C20H24N2O2S
activity: Antischistosomal
kcf:
ATOM        25
            1   C8x C    22.7639  -13.1070
            2   C8x C    22.7639  -11.7075
            3   C8x C    21.5511  -11.0078
            4   C8y C    20.3382  -11.7075
            5   C8y C    20.3382  -13.1070
            6   C8x C    21.5511  -13.8067
            7   S2x S    19.1253  -11.0078
            8   C8y C    17.9125  -11.7075
            9   C8y C    17.9125  -13.1070
            10  C8y C    19.1253  -13.8067
            11  C8y C    16.6997  -11.0078
            12  C8x C    15.4867  -11.7075
            13  C8x C    15.4867  -13.1070
            14  C8y C    16.6997  -13.8067
            15  O5x O    19.1253  -15.2061
            16  C1b C    16.6997   -9.6083
            17  O1a O    15.4867   -8.9086
            18  N1b N    16.6997  -15.2061
            19  C1b C    15.4867  -15.9059
            20  C1b C    14.2739  -15.2061
            21  N1c N    13.0611  -15.9059
            22  C1b C    11.8482  -15.2061
            23  C1b C    13.0611  -17.3053
            24  C1a C    10.6354  -15.9059
            25  C1a C    11.8482  -18.0050
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   11  16 1
            19   16  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   23  25 1


entry: D00548
name: --- - Etomidate (USAN) - Amidate (TN)
formula: C14H16N2O2
activity: Sedative-hypnotic
remark: Same as: C07522 Therapeutic category: 1119
kcf:
ATOM        18
            1   N4y N    31.4427  -16.6967
            2   C8y C    32.7820  -16.2916
            3   C1c C    30.2142  -15.9889
            4   C8x C    31.4205  -18.1042
            5   C8x C    33.5717  -17.4385
            6   C8y C    29.0032  -16.6967
            7   C1a C    30.2142  -14.5905
            8   N5x N    32.7440  -18.5565
            9   C8x C    27.7922  -15.9889
            10  C8x C    29.0032  -18.0891
            11  C8x C    26.5752  -16.6967
            12  C8x C    27.7922  -18.7911
            13  C8x C    26.5811  -18.1008
            14  C7a C    32.7820  -14.8916
            15  O7a O    33.9700  -14.2059
            16  O7a O    31.5614  -14.1866
            17  C1b C    35.1691  -14.8984
            18  C1a C    36.3547  -14.2140
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13    5   8 1
            14   12  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1


entry: D00554
name: --- - Ethinylestradiol (JP15) - Ethinyl estradiol (USP) - Estinyl (TN)
formula: C20H24O2
activity: Estrogen
remark: Same as: C07534 Therapeutic category: 2474
comment: Component of Ange (TN), Edulen (TN), Planovar (TN), EP (TN), Synphase T28 (TN), Marvelon21 (TN)
kcf:
ATOM        22
            1   C8x C    12.5300  -14.1400
            2   C8y C    12.5300  -15.5400
            3   C8x C    13.7424  -16.2400
            4   C8y C    14.9549  -15.5400
            5   C8y C    14.9549  -14.1400
            6   C8x C    13.7424  -13.4400
            7   C1x C    16.1673  -16.2400
            8   C1x C    17.3797  -15.5400
            9   C1y C    17.3797  -14.1400
            10  C1y C    16.1673  -13.4400
            11  C1y C    18.5922  -13.4400
            12  C1z C    18.5922  -12.0400
            13  C1x C    17.3797  -11.3400
            14  C1x C    16.1673  -12.0400
            15  C1x C    19.9237  -13.8726
            16  C1x C    20.7466  -12.7400
            17  C1z C    19.9237  -11.6074
            18  O1a O    11.3176  -16.2400
            19  C1a C    18.5922  -10.6400
            20  O1a O    19.9237  -10.2074
            21  C3b C    21.2760  -11.2450
            22  C3a C    22.6283  -10.8827
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     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   17  21 1 #Down
            25   21  22 3


entry: D00556
name: --- - Aminopyrine (JAN)
formula: C13H17N3O
remark: Same as: C07539 Therapeutic category: 1144
kcf:
ATOM        17
            1   C8x C    17.1563  -18.9298
            2   C8x C    17.1563  -20.3321
            3   C8x C    18.3707  -21.0332
            4   C8x C    19.5851  -20.3321
            5   C8y C    19.5851  -18.9298
            6   C8x C    18.3707  -18.2287
            7   N4y N    20.8182  -18.2177
            8   N4y N    22.1558  -18.6407
            9   C8y C    22.9706  -17.4994
            10  C8y C    22.1371  -16.3718
            11  C8y C    20.8071  -16.8161
            12  O5x O    19.6676  -16.0023
            13  C1a C    22.6004  -19.9719
            14  C1a C    24.3773  -17.4878
            15  N1c N    22.1371  -14.9696
            16  C1a C    23.3346  -14.2786
            17  C1a C    20.9166  -14.2646
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13   11  12 2
            14    8  13 1
            15    9  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 1


