# drugs

entry: D02534
name: --- - Difurazone - Nitrovin (TN)
formula: C14H12N6O6
kcf:
ATOM        26
            1   C8y C    15.0724  -18.2700
            2   C2b C    16.2849  -17.5700
            3   C2b C    17.4973  -18.2700
            4   C2c C    18.7097  -17.5700
            5   C2b C    19.9222  -18.2700
            6   C2b C    21.1346  -17.5700
            7   C8y C    22.3470  -18.2700
            8   N2b N    18.7097  -16.1701
            9   N1b N    19.9074  -15.4786
            10  C2c C    19.9075  -14.0703
            11  N1a N    21.0993  -13.3821
            12  N2a N    18.6745  -13.3581
            13  O2x O    13.8947  -17.4793
            14  C8y C    12.7773  -18.3546
            15  C8x C    13.2644  -19.6878
            16  C8x C    14.6829  -19.6364
            17  N2b N    11.5648  -17.6546 #+
            18  O0  O    10.2824  -18.3546 #-
            19  C8x C    22.7535  -19.6044
            20  C8x C    24.1514  -19.6309
            21  C8y C    24.6086  -18.3097
            22  O2x O    23.4932  -17.4666
            23  O0  O    27.0334  -18.3097 #-
            24  N2b N    25.8210  -17.6097 #+
            25  O3a O    11.5650  -16.2401
            26  O3a O    25.8212  -16.2400
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     4   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    1  16 2
            17   14  17 1
            18   17  18 1
            19    7  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23    7  22 1
            24   23  24 1
            25   21  24 1
            26   17  25 2
            27   24  26 2


entry: D02535
name: --- - Timepidium bromide (JP15) - Sesden (TN)
formula: C17H22NOS2. Br. H2O
remark: Therapeutic category: 1249
kcf:
ATOM        23
            1   C1x C    19.7974  -15.7935
            2   C1y C    19.7974  -17.1977
            3   C1x C    21.0611  -17.8998
            4   C2y C    22.2547  -17.1977
            5   C1x C    22.2547  -15.7935
            6   N2y N    21.0611  -15.0914 #+
            7   C1a C    22.0441  -13.8985
            8   O2a O    18.6038  -17.8998
            9   C1a C    17.4102  -17.1977
            10  C2c C    23.4483  -17.8998
            11  C8y C    23.4483  -19.3040
            12  C8y C    24.7121  -17.1977
            13  C8x C    25.9759  -17.7594
            14  C8x C    26.8886  -16.7062
            15  C8x C    26.1865  -15.5127
            16  S2x S    24.8525  -15.7935
            17  C8x C    22.3249  -20.1465
            18  C8x C    22.7462  -21.4805
            19  C8x C    24.1504  -21.4805
            20  S2x S    24.5716  -20.1465
            21  C1a C    20.0782  -13.8985
            22  X   Br   24.2206  -13.2659 #-
            23  O0  O    31.1012  -16.8466
BOND        23
            1     3   4 1
            2     4  10 2
            3     4   5 1
            4    10  11 1
            5     5   6 1
            6    10  12 1
            7     6   1 1
            8     6   7 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  12 1
            14    1   2 1
            15    2   8 1
            16    2   3 1
            17   11  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  11 1
            22    8   9 1
            23    6  21 1


entry: D02536
name: --- - Pyrithioxine hydrochloride (JAN)
formula: C16H20N2O4S2. 2HCl. H2O
remark: Therapeutic category: 2190
kcf:
ATOM        27
            1   C8y C    14.7648  -15.9538
            2   C8y C    14.7648  -17.3532
            3   C8y C    16.0242  -18.0529
            4   C8y C    17.2137  -17.3532
            5   C8x C    17.2137  -15.9538
            6   N5x N    16.0242  -15.2542
            7   C1b C    18.4032  -18.0529
            8   S3a S    19.5926  -17.3532
            9   S3a S    20.8521  -18.0529
            10  C1b C    22.0415  -17.3532
            11  C8y C    23.2310  -18.0529
            12  C8y C    23.2310  -19.4523
            13  C8y C    24.4904  -20.1520
            14  C8y C    25.6799  -19.4523
            15  N5x N    25.6799  -18.0529
            16  C8x C    24.4904  -17.3532
            17  C1b C    22.0415  -20.1520
            18  O1a O    24.4904  -21.5513
            19  C1a C    26.8694  -20.1520
            20  C1b C    16.0242  -19.4523
            21  O1a O    22.0415  -21.5513
            22  O1a O    14.7648  -20.1520
            23  O1a O    13.5753  -18.0529
            24  C1a C    13.5753  -15.2542
            25  X   Cl   31.5570  -16.5126
            26  O0  O    31.8347  -19.5226
            27  X   Cl   31.5570  -16.5126
BOND        25
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    7   8 1
            11   12  17 1
            12    2   3 1
            13   13  18 1
            14    8   9 1
            15   14  19 1
            16    3   4 2
            17    3  20 1
            18    9  10 1
            19   17  21 1
            20    4   5 1
            21   20  22 1
            22   10  11 1
            23    2  23 1
            24    5   6 2
            25    1  24 1


entry: D02537
name: --- - Dronedarone
formula: C31H44N2O5S
remark: Therapeutic category: 2129
kcf:
ATOM        39
            1   C8y C    22.8367  -17.7635
            2   C8x C    22.8367  -19.1718
            3   C8x C    24.0563  -19.8760
            4   C8y C    25.2760  -19.1718
            5   C8y C    25.2760  -17.7635
            6   C8x C    24.0563  -17.0594
            7   O2x O    26.6154  -19.6070
            8   C8y C    27.4432  -18.4677
            9   C8y C    26.6154  -17.3284
            10  N1b N    21.6172  -17.0594
            11  S4a S    20.4146  -17.7539
            12  C1a C    19.1949  -18.4580
            13  O3c O    21.1296  -18.9929
            14  O3c O    19.7219  -16.5537
            15  C5a C    26.6154  -15.9201
            16  C8y C    27.8471  -15.2087
            17  O5a O    25.4191  -15.2294
            18  C1b C    28.8220  -18.4677
            19  C8x C    29.0672  -15.9128
            20  C8x C    30.2867  -15.2085
            21  C8y C    30.2863  -13.8002
            22  C8x C    29.0664  -13.0960
            23  C8x C    27.8468  -13.8004
            24  O2a O    31.5077  -13.0947
            25  C1b C    32.7291  -13.7996
            26  C1b C    33.9139  -13.1152
            27  C1b C    35.1174  -13.8099
            28  N1c N    36.3111  -13.1205
            29  C1b C    37.5100  -13.8127
            30  C1b C    38.7060  -13.1219
            31  C1b C    29.5262  -17.2481
            32  C1b C    30.9343  -17.2481
            33  C1a C    31.6289  -16.0454
            34  C1b C    36.3110  -11.7080
            35  C1b C    37.5118  -11.0146
            36  C1b C    38.7052  -11.7034
            37  C1a C    39.9039  -11.0110
            38  C1b C    39.9037  -13.8134
            39  C1a C    41.1003  -13.1223
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19    8  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   18  31 1
            34   31  32 1
            35   32  33 1
            36   28  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   30  38 1
            41   38  39 1


entry: D02538
name: --- - Sodium nifurstyrenate
formula: C13H8NO5. Na
kcf:
ATOM        20
            1   C2b C    22.0369  -16.3132
            2   C2b C    20.8240  -15.5876
            3   C8y C    19.6922  -16.3304
            4   O2x O    19.2512  -17.6770
            5   C8x C    18.5430  -15.5005
            6   C8y C    17.8467  -17.6770
            7   C8x C    17.4056  -16.3304
            8   N2b N    17.0167  -18.8203 #+
            9   O3a O    15.6180  -18.6695
            10  O0  O    17.5912  -20.1030 #-
            11  C8y C    23.2714  -15.6258
            12  C8x C    24.4427  -16.3265
            13  C8x C    25.6659  -15.6455
            14  C8y C    25.6877  -14.2456
            15  C8x C    24.5163  -13.5449
            16  C8x C    23.2232  -14.2259
            17  C6a C    26.8979  -13.5722
            18  O0  O    28.0893  -14.2855 #-
            19  O6a O    26.8498  -12.1806
            20  Z   Na   29.3300  -16.4500 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    6   7 2
            11    1  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 2


entry: D02539
name: --- - Clinafloxacin hydrochloride (USAN)
formula: C17H17ClFN3O3. HCl
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        26
            1   C8y C    18.0828  -14.7330
            2   C8y C    18.0828  -16.1423
            3   C8y C    19.2807  -16.8469
            4   C8y C    20.5490  -16.1423
            5   C8y C    20.5490  -14.7330
            6   C8x C    19.2807  -14.0283
            7   N4y N    21.7469  -16.8469
            8   C8x C    22.9448  -16.1423
            9   C8y C    22.9448  -14.7330
            10  C8y C    21.7469  -14.0283
            11  C6a C    24.1427  -14.0283
            12  O6a O    25.3406  -14.7330
            13  O6a O    24.1427  -12.6191
            14  C1y C    21.7469  -18.2562
            15  C1x C    21.0423  -19.4541
            16  C1x C    22.4515  -19.4541
            17  N1y N    16.8594  -16.8420
            18  C1x C    15.5974  -16.2737
            19  C1x C    14.6671  -17.2985
            20  C1y C    15.3541  -18.5000
            21  C1x C    16.7091  -18.2178
            22  N1a N    14.7842  -19.7648
            23  X   Cl   19.2634  -18.2561
            24  X   F    16.8594  -14.0333
            25  O5x O    21.7469  -12.6191
            26  X   Cl   29.5400  -16.3100
BOND        28
            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    9  11 1
            13   11  12 1
            14   11  13 2
            15    7  14 1
            16   15  16 1
            17   16  14 1
            18   14  15 1
            19    2  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   20  22 1
            26    3  23 1
            27    1  24 1
            28   10  25 2


entry: D02540
name: --- - Garenoxacin mesylate hydrate (JAN) - Garenoxacin mesylate (USAN)
formula: C23H20F2N2O4. CH4SO3. H2O
activity: Antibacterial agent
remark: Therapeutic category: 6241
kcf:
ATOM        37
            1   C8y C    25.0251  -15.3102
            2   C8x C    25.0251  -13.9059
            3   C8x C    26.2188  -13.2037
            4   C8y C    27.4826  -13.9059
            5   C8y C    27.4826  -15.3102
            6   C8y C    26.2188  -16.0123
            7   C8y C    28.6763  -13.2037
            8   C8y C    29.8700  -13.9059
            9   C8x C    29.8700  -15.3102
            10  N4y N    28.6763  -16.0123
            11  O5x O    28.6763  -11.7994
            12  C8y C    23.8314  -16.0123
            13  C8x C    23.8314  -17.4166
            14  C8x C    22.5676  -18.1188
            15  C8y C    21.3739  -17.4166
            16  C8y C    21.3739  -16.0123
            17  C8x C    22.5676  -15.3102
            18  O2a O    26.2188  -18.2566
            19  C6a C    31.0636  -13.2037
            20  O6a O    32.2573  -13.9059
            21  O6a O    31.0636  -11.7994
            22  C1x C    20.0398  -15.5910
            23  N1x N    19.1972  -16.7145
            24  C1y C    20.0398  -17.8379
            25  C1a C    19.6185  -19.1720
            26  C1y C    28.6763  -17.4166
            27  C1x C    27.9742  -18.6103
            28  C1x C    29.3785  -18.6103
            29  C1c C    25.0244  -18.9467
            30  X   F    25.0244  -20.3467
            31  X   F    23.7968  -18.2376
            32  C1a C    34.7198  -15.6608
            33  S4a S    36.1241  -15.6608
            34  O3c O    36.1241  -17.0651
            35  O1d O    37.5284  -15.6608
            36  O3c O    36.1241  -14.2565
            37  O0  O    36.8418  -18.6706
BOND        39
            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    7  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    6  18 1
            21    8  19 1
            22   19  20 1
            23   19  21 2
            24   16  22 1
            25   22  23 1
            26   23  24 1
            27   15  24 1
            28   24  25 1 #Up
            29   10  26 1
            30   27  28 1
            31   28  26 1
            32   26  27 1
            33   18  29 1
            34   29  30 1
            35   29  31 1
            36   32  33 1
            37   33  34 2
            38   33  35 1
            39   33  36 2


entry: D02541
name: --- - Lomefloxacin mesylate (USAN)
formula: C17H19F2N3O3. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        30
            1   C8y C    21.4900  -15.7500
            2   C8y C    21.4900  -14.3500
            3   N4y N    22.7500  -16.4500
            4   C8y C    20.3000  -16.4500
            5   C8y C    22.7500  -13.6500
            6   C8x C    20.3000  -13.6500
            7   C8x C    24.0100  -15.7500
            8   C1b C    22.7500  -17.8500
            9   C8y C    19.1100  -15.8200
            10  X   F    20.3000  -17.8500
            11  C8y C    24.0100  -14.3500
            12  O5x O    22.7500  -12.2500
            13  C8y C    19.1100  -14.4200
            14  N1y N    17.8500  -16.5200
            15  C6a C    25.2000  -13.6500
            16  X   F    17.8500  -13.7900
            17  C1x C    17.8500  -17.9200
            18  C1x C    16.6600  -15.8900
            19  O6a O    25.2000  -12.2500
            20  O6a O    26.3900  -14.3500
            21  C1y C    16.6600  -18.6900
            22  C1x C    15.4700  -16.5900
            23  N1x N    15.4700  -17.9900
            24  C1a C    16.6600  -20.0900
            25  C1a C    21.5600  -18.5500
            26  C1a C    30.5200  -16.2400
            27  S4a S    31.9200  -16.2400
            28  O3c O    31.9200  -17.6400
            29  O1d O    33.3200  -16.2400
            30  O3c O    31.9200  -14.8400
BOND        31
            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     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
            31   27  30 2


entry: D02542
name: --- - Tobramycin sulfate (USP) - Nebcin (TN)
formula: (C18H37N5O9)2. 5H2SO4
activity: Antibacterial
remark: Therapeutic category: 6123
kcf:
ATOM        89
            1   C1y C    16.6047  -20.3920
            2   C1y C    16.6047  -21.7937
            3   C1y C    17.7961  -22.4945
            4   C1y C    19.0576  -21.7937
            5   C1y C    19.0576  -20.3920
            6   O2x O    17.7961  -19.6912
            7   C1b C    15.4133  -19.6912
            8   O1a O    14.2218  -20.3920
            9   O1a O    15.4133  -22.4945
            10  N1a N    17.7961  -23.8962
            11  O1a O    20.2490  -22.4945
            12  O2a O    20.2490  -19.6912
            13  C1y C    21.4404  -18.9904
            14  C1y C    22.7019  -19.6912
            15  C1x C    23.8933  -18.9904
            16  C1y C    23.8933  -17.5887
            17  C1y C    22.6318  -16.8879
            18  C1y C    21.4404  -17.5887
            19  N1a N    22.7019  -21.0929
            20  N1a N    25.0146  -16.8879
            21  O1a O    20.2490  -16.8879
            22  O2a O    22.6318  -15.4862
            23  C1y C    23.8232  -14.7854
            24  O2x O    25.0847  -15.4862
            25  C1y C    26.2761  -14.7854
            26  C1y C    26.2761  -13.3838
            27  C1x C    25.0146  -12.6829
            28  C1y C    23.8232  -13.3838
            29  C1b C    27.5376  -15.4862
            30  N1a N    27.5376  -16.8879
            31  O1a O    27.4675  -12.6128
            32  N1a N    22.6318  -12.6829
            33  S4a S    33.9151  -18.7101
            34  O3c O    33.9151  -20.1117
            35  O3c O    33.9151  -17.3084
            36  O1d O    35.3168  -18.7101
            37  O1d O    32.5135  -18.7101
            38  C1y C    16.6047  -20.3920
            39  C1y C    16.6047  -21.7937
            40  C1y C    17.7961  -22.4945
            41  C1y C    19.0576  -21.7937
            42  C1y C    19.0576  -20.3920
            43  O2x O    17.7961  -19.6912
            44  O2a O    20.2490  -19.6912
            45  C1y C    21.4404  -18.9904
            46  C1y C    22.7019  -19.6912
            47  C1x C    23.8933  -18.9904
            48  C1y C    23.8933  -17.5887
            49  C1y C    22.6318  -16.8879
            50  C1y C    21.4404  -17.5887
            51  O1a O    20.2490  -16.8879
            52  O2a O    22.6318  -15.4862
            53  C1y C    23.8232  -14.7854
            54  O2x O    25.0847  -15.4862
            55  C1y C    26.2761  -14.7854
            56  C1y C    26.2761  -13.3838
            57  C1x C    25.0146  -12.6829
            58  C1y C    23.8232  -13.3838
            59  N1a N    22.6318  -12.6829
            60  O1a O    27.4675  -12.6128
            61  C1b C    27.5376  -15.4862
            62  N1a N    27.5376  -16.8879
            63  N1a N    25.0146  -16.8879
            64  N1a N    22.7019  -21.0929
            65  O1a O    20.2490  -22.4945
            66  N1a N    17.7961  -23.8962
            67  O1a O    15.4133  -22.4945
            68  C1b C    15.4133  -19.6912
            69  O1a O    14.2218  -20.3920
            70  S4a S    33.9151  -18.7101
            71  O3c O    33.9151  -20.1117
            72  O3c O    33.9151  -17.3084
            73  O1d O    35.3168  -18.7101
            74  O1d O    32.5135  -18.7101
            75  S4a S    33.9151  -18.7101
            76  O3c O    33.9151  -20.1117
            77  O3c O    33.9151  -17.3084
            78  O1d O    35.3168  -18.7101
            79  O1d O    32.5135  -18.7101
            80  S4a S    33.9151  -18.7101
            81  O3c O    33.9151  -20.1117
            82  O3c O    33.9151  -17.3084
            83  O1d O    35.3168  -18.7101
            84  O1d O    32.5135  -18.7101
            85  S4a S    33.9151  -18.7101
            86  O3c O    33.9151  -20.1117
            87  O3c O    33.9151  -17.3084
            88  O1d O    35.3168  -18.7101
            89  O1d O    32.5135  -18.7101
BOND        88
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    5  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   16  20 1 #Up
            22   18  21 1 #Up
            23   17  22 1 #Down
            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   25  29 1 #Up
            32   29  30 1
            33   26  31 1 #Down
            34   28  32 1 #Down
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   38  43 1
            41   38  68 1 #Up
            42   68  69 1
            43   39  67 1 #Down
            44   40  66 1 #Up
            45   41  65 1 #Down
            46   42  44 1 #Down
            47   45  44 1 #Down
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   45  50 1
            54   46  64 1 #Up
            55   48  63 1 #Up
            56   50  51 1 #Up
            57   49  52 1 #Down
            58   53  52 1 #Down
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   53  58 1
            65   55  61 1 #Up
            66   61  62 1
            67   56  60 1 #Down
            68   58  59 1 #Down
            69   33  34 2
            70   33  35 2
            71   33  36 1
            72   33  37 1
            73   70  71 2
            74   70  72 2
            75   70  73 1
            76   70  74 1
            77   75  76 2
            78   75  77 2
            79   75  78 1
            80   75  79 1
            81   80  81 2
            82   80  82 2
            83   80  83 1
            84   80  84 1
            85   85  86 2
            86   85  87 2
            87   85  88 1
            88   85  89 1


entry: D02543
name: --- - Amikacin (USP) - AMK
formula: C22H43N5O13
activity: Antibacterial
remark: Same as: C06820 Therapeutic category: 6123
kcf:
ATOM        40
            1   C1y C    16.3913  -20.1724
            2   C1y C    16.3913  -21.5733
            3   C1y C    17.5820  -22.2737
            4   C1y C    18.8429  -21.5733
            5   C1y C    18.8429  -20.1724
            6   O2x O    17.5820  -19.4719
            7   O2a O    20.0336  -19.4719
            8   C1y C    21.2244  -18.7714
            9   C1y C    22.4152  -19.4719
            10  C1x C    23.6760  -18.7714
            11  C1y C    23.6760  -17.3705
            12  C1y C    22.4152  -16.6701
            13  C1y C    21.2244  -17.3705
            14  O2a O    22.4152  -15.2692
            15  C1y C    23.6060  -14.5687
            16  C1b C    15.2005  -19.4719
            17  O1a O    14.0097  -20.1724
            18  O1a O    15.2005  -22.2737
            19  N1a N    17.5820  -23.6746
            20  O1a O    20.0336  -22.2737
            21  N1b N    22.4152  -20.8728
            22  C5a C    23.6060  -21.5733
            23  C1c C    24.8668  -20.8728
            24  C1b C    26.0576  -21.5733
            25  C1b C    27.2483  -20.8728
            26  N1a N    28.5091  -21.5733
            27  O2x O    24.8668  -15.2692
            28  C1y C    26.0576  -14.5687
            29  C1y C    26.0576  -13.1678
            30  C1y C    24.7967  -12.4673
            31  C1y C    23.6060  -13.1678
            32  C1b C    27.3184  -15.2692
            33  N1a N    27.3184  -16.6701
            34  O1a O    27.2483  -12.3973
            35  O1a O    24.7967  -11.0664
            36  O1a O    22.4152  -12.4673
            37  O5a O    23.6060  -22.9742
            38  O1a O    24.8668  -19.4719
            39  N1a N    24.7967  -16.6701
            40  O1a O    20.0336  -16.6701
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up


entry: D02544
name: --- - Sisomicin (USAN) - SISO
formula: C19H37N5O7
activity: Antibacterial
remark: Same as: C00494 Therapeutic category: 6134
kcf:
ATOM        31
            1   C1y C    24.5413  -19.3649
            2   C1y C    25.7993  -20.0638
            3   C1y C    24.5413  -17.9671
            4   O2a O    23.3531  -20.0638
            5   C1x C    26.9875  -19.3649
            6   N1a N    25.7294  -21.4616
            7   C1y C    25.7993  -17.2682
            8   O1a O    23.3531  -17.2682
            9   C1y C    22.1650  -20.7627
            10  C1y C    26.9875  -17.9671
            11  O2a O    25.7993  -15.8703
            12  C1y C    22.1650  -22.1605
            13  O2x O    20.9070  -20.0638
            14  N1a N    28.3154  -17.6176
            15  C1y C    27.0573  -15.1714
            16  C1y C    20.9070  -22.8594
            17  O1a O    23.3531  -22.8594
            18  C1x C    19.7188  -20.7627
            19  O2x O    28.2455  -15.8703
            20  C1y C    27.0573  -13.7736
            21  C1z C    19.7188  -22.1605
            22  N1b N    20.9768  -24.2572
            23  C2y C    29.4336  -15.1714
            24  C1x C    28.2455  -13.0747
            25  N1a N    25.7993  -13.0747
            26  C1a C    19.9285  -25.2357
            27  C2x C    29.4336  -13.7736
            28  C1b C    30.6917  -15.8703
            29  N1a N    30.6917  -17.2682
            30  C1a C    18.5072  -22.8536
            31  O1a O    18.5064  -21.4605
BOND        33
            1    18  21 1
            2    24  27 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   22  26 1
            28   23  27 2
            29   23  28 1
            30   28  29 1
            31    7  10 1
            32   21  30 1 #Down
            33   21  31 1 #Up


entry: D02545
name: --- - Isepamicin (USAN) - ISP
formula: C22H43N5O12
activity: Antibacterial [aminoglycoside]
remark: Therapeutic category: 6123
kcf:
ATOM        39
            1   C1y C    27.9707  -13.5991
            2   C1y C    27.9707  -12.1970
            3   C1y C    26.7789  -11.4959
            4   C1y C    25.5170  -12.1970
            5   C1y C    25.5170  -13.5991
            6   O2x O    26.7789  -14.3001
            7   O2a O    24.3252  -14.3001
            8   C1y C    24.3252  -15.7022
            9   C1y C    23.1334  -16.4033
            10  C1y C    23.1334  -17.8054
            11  C1y C    24.3252  -18.5065
            12  C1x C    25.5170  -17.8054
            13  C1y C    25.5170  -16.4033
            14  O2a O    21.8715  -18.5065
            15  C1b C    29.1625  -14.3001
            16  O1a O    24.3252  -11.4959
            17  N1a N    26.7789  -15.7022
            18  N1b N    24.3252  -19.9086
            19  O1a O    21.8715  -15.7022
            20  N1a N    29.1625  -15.7022
            21  C1y C    20.6797  -19.2075
            22  O2x O    19.4879  -18.5065
            23  C1x C    18.2260  -19.2075
            24  C1z C    18.2260  -20.6096
            25  C1y C    19.4178  -21.3107
            26  C1y C    20.6797  -20.6096
            27  O1a O    21.8715  -21.3107
            28  C1a C    18.2260  -22.0117
            29  O1a O    17.0342  -21.1705
            30  N1b N    19.4178  -22.7128
            31  C1a C    18.2260  -23.4138
            32  O1a O    29.1625  -11.4959
            33  O1a O    26.7789  -10.0938
            34  C5a C    25.5394  -20.6096
            35  C1c C    26.7538  -19.9086
            36  C1b C    27.9680  -20.6096
            37  N1a N    29.1822  -19.9086
            38  O5a O    25.5394  -22.0115
            39  O1a O    26.7538  -18.5067
BOND        41
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    21  22 1
            5    22  23 1
            6    23  24 1
            7    24  25 1
            8    25  26 1
            9    26  21 1
            10   11  12 1
            11   26  27 1 #Down
            12   12  13 1
            13   24  28 1 #Down
            14   13   8 1
            15   24  29 1 #Up
            16    6   1 1
            17   25  30 1 #Up
            18   10  14 1 #Down
            19   30  31 1
            20    1  15 1 #Up
            21    5   7 1 #Down
            22    4  16 1 #Down
            23   13  17 1 #Up
            24    8   7 1 #Down
            25    2  32 1 #Down
            26   11  18 1 #Up
            27    3  33 1 #Up
            28    1   2 1
            29    9  19 1 #Up
            30    2   3 1
            31   15  20 1
            32    3   4 1
            33   21  14 1 #Down
            34    4   5 1
            35    5   6 1
            36   18  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   34  38 2
            41   35  39 1 #Up


entry: D02546
name: --- - Kainic acid (JP15)
formula: C10H15NO4. H2O
remark: Therapeutic category: 6429
kcf:
ATOM        16
            1   C1y C    21.0700  -17.6400
            2   N1x N    21.4200  -19.0400
            3   C1x C    22.8200  -19.0400
            4   C1y C    23.3100  -17.7100
            5   C1y C    22.2600  -16.8700
            6   C2c C    24.6400  -17.3600
            7   C1b C    22.2600  -15.4000
            8   C6a C    19.7400  -17.1500
            9   O6a O    18.6200  -17.9900
            10  O6a O    19.5300  -15.6800
            11  C1a C    25.6900  -18.3400
            12  C2a C    25.2000  -16.3800
            13  C6a C    23.5200  -14.7700
            14  O6a O    24.7100  -15.5400
            15  O6a O    23.5200  -13.3700
            16  O0  O    30.5200  -17.9200
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     5   7 1 #Up
            8     1   8 1 #Down
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12    6  12 2
            13    7  13 1
            14   13  14 1
            15   13  15 2


entry: D02547
name: --- - Pamaquine - Plasmoquine (TN)
formula: C19H29N3O
kcf:
ATOM        23
            1   C8y C    22.5631  -19.7164
            2   C8x C    22.5631  -21.1164
            3   C8y C    23.7756  -21.8164
            4   C8y C    24.9879  -21.1164
            5   C8y C    24.9879  -19.7164
            6   C8x C    23.7756  -19.0164
            7   N5x N    26.2003  -21.8164
            8   C8x C    27.4128  -21.1164
            9   C8x C    27.4128  -19.7164
            10  C8x C    26.2003  -19.0164
            11  O2a O    21.3507  -19.0164
            12  C1a C    21.3498  -17.6165
            13  N1b N    23.7765  -23.2164
            14  C1c C    24.9893  -23.9155
            15  C1b C    26.2021  -23.2164
            16  C1b C    27.4146  -23.9163
            17  C1b C    28.6270  -23.2164
            18  N1c N    29.8393  -23.9163
            19  C1a C    24.9893  -25.3163
            20  C1b C    31.0271  -23.2309
            21  C1b C    29.8395  -25.3399
            22  C1a C    32.2304  -23.9260
            23  C1a C    31.0374  -26.0314
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   21  23 1


entry: D02548
name: --- - Mepacrine dihydrochloride - Quinacrine hydrochloride anhydrous - Giardiasis (TN)
formula: C23H30ClN3O. 2HCl
remark: Therapeutic category: 6419
kcf:
ATOM        30
            1   C8y C    16.2009  -11.7023
            2   C8y C    17.3859  -12.3993
            3   C8y C    15.0160  -12.3993
            4   N1b N    16.2009  -10.3082
            5   C8y C    17.3859  -13.7934
            6   C8x C    18.6406  -11.7023
            7   C8y C    15.0160  -13.7934
            8   C8x C    13.8310  -11.7023
            9   C1c C    17.3859   -9.6112
            10  N5x N    16.2009  -14.4905
            11  C8x C    18.6406  -14.4905
            12  C8y C    19.8256  -12.3993
            13  C8x C    13.8310  -14.4905
            14  C8x C    12.5763  -12.3993
            15  C1b C    18.6406  -10.3082
            16  C8x C    19.8256  -13.7934
            17  O2a O    21.0105  -11.7023
            18  C8y C    12.5763  -13.7934
            19  C1a C    22.4743  -12.3296
            20  X   Cl   11.3914  -14.4905
            21  C1b C    19.8479   -9.6112
            22  C1b C    21.0552  -10.3082
            23  N1c N    22.2625   -9.6112
            24  C1b C    23.4698  -10.3082
            25  C1a C    24.6623   -9.6196
            26  C1b C    22.2625   -8.2171
            27  C1a C    23.4719   -7.5189
            28  C1a C    17.3688   -8.2172
            29  X   Cl   25.5475  -12.3279
            30  X   Cl   25.5475  -13.5128
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   17  19 1
            19   18  20 1
            20    7  10 1
            21   12  16 1
            22   14  18 1
            23   15  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 1
            29   26  27 1
            30    9  28 1


entry: D02550
name: --- - Rifalazil (USAN) - RLZ
formula: C51H64N4O13
activity: Antibacterial [antimycobacterial]
remark: Therapeutic category: 6164
kcf:
ATOM        68
            1   C8y C     4.4324   -5.7917
            2   C8y C     4.4288   -6.6042
            3   C8y C     3.7329   -7.0125
            4   C5x C     3.7337   -7.8265
            5   C8y C     3.0199   -6.6132
            6   C1y C     2.3265   -5.3987
            7   C8y C     3.0219   -5.8068
            8   C8y C     3.7282   -5.4102
            9   C1y C     2.3331   -4.5899
            10  C1y C     3.0352   -4.1892
            11  C1y C     3.7490   -2.9875
            12  C1y C     3.0434   -3.3820
            13  C1y C     4.4424   -3.3962
            14  O1a O     4.4333   -4.1997
            15  C1y C     5.1453   -3.0001
            16  C2x C     5.8349   -3.4118
            17  C2y C     7.2122   -4.2295
            18  C2x C     7.2221   -3.4291
            19  C2x C     6.5314   -3.0182
            20  C5x C     6.5157   -4.6232
            21  C8y C     5.1216   -5.3944
            22  C8y C     5.8022   -5.8029
            23  N1x N     6.5013   -5.4193
            24  O5x O     4.3091   -8.4012
            25  C1y C     1.6181   -5.8001
            26  C2x C     1.6161   -6.6095
            27  C2x C     0.9160   -7.0103
            28  O2x O     0.9104   -7.8175
            29  C1z C     2.3092   -7.8272
            30  O2x O     2.3148   -7.0200
            31  C1a C     2.3042   -8.6375
            32  C1a C     7.9090   -4.6424
            33  O2a O     0.9175   -5.3935
            34  C1a C     0.2100   -5.7952
            35  C1a C     1.6167   -4.9875
            36  C1a C     3.7573   -2.1709
            37  C1a C     5.1502   -2.1877
            38  O7a O     1.6303   -4.1759
            39  O1a O     2.3464   -2.9650
            40  C7a C     0.9250   -3.7708
            41  C1a C     0.2193   -4.1758
            42  O7a O     0.9241   -2.9583
            43  O5x O     5.1276   -4.5820
            44  O1a O     3.7208   -4.5958
            45  C1a C     2.3292   -3.7833
            46  O5x O     5.8158   -4.2042
            47  C8y C     5.8364   -6.6016
            48  C8y C     5.1339   -7.0100
            49  N5x N     5.1338   -7.8231
            50  O2x O     6.5388   -7.0103
            51  C8y C     6.5386   -7.8234
            52  C8y C     5.8371   -8.2236
            53  C8y C     5.8339   -9.0378
            54  C8x C     6.5322   -9.4436
            55  C8y C     7.2379   -9.0434
            56  C8x C     7.2411   -8.2291
            57  N1y N     7.9374   -9.4500
            58  C1x C     7.9342  -10.2625
            59  C1x C     8.6387  -10.6736
            60  N1y N     9.3423  -10.2680
            61  C1x C     9.3455   -9.4555
            62  C1x C     8.6452   -9.0444
            63  C1b C    10.0468  -10.6791
            64  C1c C    10.7504  -10.2736
            65  C1a C    11.4549  -10.6847
            66  C1a C    10.7536   -9.4611
            67  O1a O     5.1304   -9.4392
            68  C1a C     3.0167   -4.9792
BOND        74
            1    17  32 1
            2    30   5 1
            3    25  33 1 #Down
            4    13  14 1 #Down
            5    33  34 1
            6    16  15 1
            7     6  35 1 #Down
            8    12  39 1 #Down
            9    15  13 1
            10   11  36 1 #Down
            11    5   7 1
            12   15  37 1 #Up
            13    6  25 1
            14    9  38 1 #Up
            15    1   2 2
            16    2  48 1
            17   38  40 1
            18   20  17 1
            19   40  41 1
            20   17  18 2
            21   40  42 2
            22   18  19 1
            23   21  43 2
            24   19  16 2
            25    8  44 1
            26   47  22 2
            27   10  45 1 #Up
            28   21   1 1
            29   20  46 2
            30    7   8 2
            31   10   9 1
            32   21  22 1
            33   22  23 1
            34   47  48 1
            35   48  49 2
            36   49  52 1
            37   51  50 1
            38   50  47 1
            39   23  20 1
            40    9   6 1
            41    4  24 2
            42    1   8 1
            43   26  25 1
            44   51  52 2
            45   52  53 1
            46   53  54 2
            47   54  55 1
            48   55  56 2
            49   56  51 1
            50    3   5 2
            51   13  11 1
            52   11  12 1
            53   12  10 1
            54   26  27 2
            55   27  28 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   62  57 1
            62   55  57 1
            63   29  30 1
            64   60  63 1
            65   28  29 1
            66   63  64 1
            67   29   4 1
            68   64  65 1
            69    4   3 1
            70   64  66 1
            71   29  31 1 #Down
            72   53  67 1
            73    3   2 1
            74    7  68 1


entry: D02551
name: --- - Rifametane (USAN)
formula: C44H60N4O12
activity: Antibacterial
remark: Therapeutic category: 6164
kcf:
ATOM        60
            1   C8y C     5.9957   -6.0447
            2   C8y C     5.2990   -4.8208
            3   C8y C     5.2955   -5.6333
            4   C8y C     6.7036   -5.6394
            5   C8y C     4.5995   -6.0417
            6   C5x C     4.6004   -6.8557
            7   C8y C     3.8865   -5.6424
            8   C1y C     3.1932   -4.4279
            9   C8y C     3.8886   -4.8359
            10  C8y C     4.5948   -4.4352
            11  C1y C     3.1998   -3.6149
            12  C1y C     3.9018   -3.2184
            13  C1y C     4.6115   -2.0125
            14  C1y C     3.9100   -2.4111
            15  C1y C     5.3090   -2.4253
            16  O1a O     5.3000   -3.2289
            17  C1y C     6.0078   -2.0293
            18  C2x C     6.7016   -2.4410
            19  C2y C     8.0788   -3.2587
            20  C2x C     8.0888   -2.4583
            21  C2x C     7.3981   -2.0473
            22  C5x C     7.3782   -3.6482
            23  C8y C     5.9841   -4.4236
            24  C8y C     6.6688   -4.8320
            25  N1x N     7.3638   -4.4443
            26  O5x O     5.1716   -7.4303
            27  C1y C     2.4848   -4.8292
            28  C2x C     2.4828   -5.6387
            29  C2x C     1.7826   -6.0395
            30  O2x O     1.7770   -6.8466
            31  C1z C     3.1759   -6.8563
            32  O2x O     3.1815   -6.0492
            33  C1a C     3.1708   -7.6667
            34  C1a C     8.7757   -3.6716
            35  O2a O     1.7842   -4.4227
            36  C1a C     1.0767   -4.8244
            37  C1a C     2.4833   -4.0167
            38  C1a C     4.6198   -1.2001
            39  C1a C     6.0169   -1.2169
            40  O7a O     2.4970   -3.2050
            41  O1a O     3.2131   -1.9900
            42  C7a C     1.7917   -2.7958
            43  C1a C     1.0860   -3.2050
            44  O7a O     1.7907   -1.9833
            45  O1a O     5.9901   -3.6070
            46  O1a O     4.5875   -3.6208
            47  C1a C     3.1958   -2.8083
            48  O5x O     6.6825   -3.2333
            49  C1a C     3.8833   -4.0083
            50  O1a O     5.9911   -6.8697
            51  C2b C     7.4260   -6.0378
            52  N2b N     8.1323   -5.6113
            53  N2b N     8.8547   -6.0096
            54  C2c C     9.5609   -5.5831
            55  N1c N    10.2834   -5.9815
            56  C1a C     9.5447   -4.7583
            57  C1b C    10.2996   -6.8063
            58  C1b C    10.9896   -5.5550
            59  C1a C    11.7120   -5.9534
            60  C1a C    11.0221   -7.2047
BOND        63
            1     5   3 1
            2    15  13 1
            3    13  14 1
            4    28  29 2
            5    29  30 1
            6    31  32 1
            7    30  31 1
            8    31   6 1
            9    14  12 1
            10   31  33 1 #Down
            11    5   7 2
            12   19  34 1
            13    6   5 1
            14   27  35 1 #Down
            15    2  10 1
            16   35  36 1
            17   15  16 1 #Down
            18    8  37 1 #Down
            19   14  41 1 #Down
            20   18  17 1
            21   13  38 1 #Down
            22   17  15 1
            23   17  39 1 #Up
            24   32   7 1
            25   11  40 1 #Up
            26    7   9 1
            27    8  27 1
            28   40  42 1
            29    2   3 2
            30   42  43 1
            31   22  19 1
            32   42  44 2
            33   19  20 2
            34   23  45 1
            35   20  21 1
            36   10  46 1
            37   21  18 2
            38   12  47 1 #Up
            39    3   1 1
            40   22  48 2
            41    1   4 2
            42    9  49 1
            43    4  24 1
            44    1  50 1
            45    9  10 2
            46    4  51 1
            47   23  24 2
            48   51  52 2
            49   24  25 1
            50   52  53 1
            51   25  22 1
            52   53  54 2
            53   12  11 1
            54   54  55 1
            55    6  26 2
            56   54  56 1
            57   11   8 1
            58   55  57 1
            59   28  27 1
            60   55  58 1
            61   23   2 1
            62   58  59 1
            63   57  60 1


entry: D02552
name: --- - Rifamexil (USAN)
formula: C42H55N3O11S
activity: Antibacterial
kcf:
ATOM        57
            1   C8y C     4.3740  -12.2125
            2   C8y C     4.3705  -13.0167
            3   C8y C     3.6787  -13.4208
            4   C5x C     3.6795  -14.2265
            5   C8y C     2.9782  -13.0257
            6   C1y C     2.2890  -11.8195
            7   C8y C     2.9803  -12.2276
            8   C8y C     3.6740  -11.8310
            9   C1y C     2.2956  -11.0191
            10  C1y C     2.9935  -10.6267
            11  C1y C     3.6949   -9.4334
            12  C1y C     3.0017   -9.8236
            13  C1y C     4.3840   -9.8378
            14  O1a O     4.3750  -10.6372
            15  C1y C     5.0786   -9.4501
            16  C2x C     5.7641   -9.8535
            17  C2y C     7.1288  -10.6629
            18  C2x C     7.1346   -9.8708
            19  C2x C     6.4564   -9.4682
            20  C5x C     6.4365  -11.0523
            21  C8y C     5.0549  -11.8153
            22  C8y C     5.7313  -12.2237
            23  N1x N     6.4221  -11.8401
            24  O5x O     4.2508  -14.7928
            25  C1y C     1.5889  -12.2209
            26  C2x C     1.5869  -13.0220
            27  C2x C     0.8910  -13.4187
            28  O2x O     0.8854  -14.2175
            29  C1z C     2.2717  -14.2272
            30  O2x O     2.2773  -13.4283
            31  C1a C     2.2667  -15.0292
            32  C1a C     7.8173  -11.0758
            33  O2a O     0.8925  -11.8143
            34  C1a C     0.1975  -12.2161
            35  C1a C     1.5875  -11.4167
            36  C1a C     3.7031   -8.6292
            37  C1a C     5.0877   -8.6460
            38  O7a O     1.6012  -10.6134
            39  O1a O     2.3089   -9.4108
            40  C7a C     0.9000  -10.2083
            41  C1a C     0.2027  -10.6133
            42  O7a O     0.8991   -9.4042
            43  O1a O     5.0610  -11.0111
            44  O1a O     3.6667  -11.0250
            45  C1a C     2.2917  -10.2208
            46  O5x O     5.7450  -10.6375
            47  C1a C     2.9750  -11.4000
            48  C8y C     5.7656  -13.0142
            49  C8y C     5.0673  -13.4184
            50  N5x N     5.0681  -14.2253
            51  C8y C     6.4657  -14.2238
            52  S2x S     6.4648  -13.4169
            53  N1c N     7.1806  -14.6355
            54  C1b C     7.1815  -15.4605
            55  C1b C     7.8946  -14.2222
            56  C1a C     8.6095  -14.6339
            57  C1a C     7.8964  -15.8722
BOND        61
            1    13  11 1
            2    11  12 1
            3    12  10 1
            4    26  27 2
            5    27  28 1
            6    29  30 1
            7    28  29 1
            8    29   4 1
            9     4   3 1
            10   29  31 1 #Down
            11    3   2 1
            12   17  32 1
            13   30   5 1
            14   25  33 1 #Down
            15   13  14 1 #Down
            16   33  34 1
            17   16  15 1
            18    6  35 1 #Down
            19   12  39 1 #Down
            20   15  13 1
            21   11  36 1 #Down
            22    5   7 1
            23   15  37 1 #Up
            24    6  25 1
            25    9  38 1 #Up
            26    1   2 2
            27    2  49 1
            28   38  40 1
            29   20  17 1
            30   40  41 1
            31   17  18 2
            32   40  42 2
            33   18  19 1
            34   21  43 1
            35   19  16 2
            36    8  44 1
            37   48  22 1
            38   10  45 1 #Up
            39   21   1 1
            40   20  46 2
            41    7   8 2
            42    7  47 1
            43   10   9 1
            44   21  22 2
            45   22  23 1
            46   23  20 1
            47    9   6 1
            48   48  49 2
            49   49  50 1
            50   51  52 1
            51   52  48 1
            52    4  24 2
            53   51  53 1
            54    1   8 1
            55   53  54 1
            56   26  25 1
            57   53  55 1
            58   55  56 1
            59    3   5 2
            60   54  57 1
            61   50  51 2


entry: D02553
name: --- - Rifamide (USAN)
formula: C43H58N2O13
activity: Antibacterial
remark: Therapeutic category: 6164
kcf:
ATOM        58
            1   C8y C     5.9957   -6.0447
            2   C8y C     5.2990   -4.8208
            3   C8y C     5.2955   -5.6333
            4   C8x C     6.7036   -5.6394
            5   C8y C     4.5995   -6.0417
            6   C5x C     4.6004   -6.8557
            7   C8y C     3.8865   -5.6424
            8   C1y C     3.1932   -4.4279
            9   C8y C     3.8886   -4.8359
            10  C8y C     4.5948   -4.4352
            11  C1y C     3.1998   -3.6149
            12  C1y C     3.9018   -3.2184
            13  C1y C     4.6115   -2.0125
            14  C1y C     3.9100   -2.4111
            15  C1y C     5.3090   -2.4253
            16  O1a O     5.3000   -3.2289
            17  C1y C     6.0078   -2.0293
            18  C2x C     6.7016   -2.4410
            19  C2y C     8.0788   -3.2587
            20  C2x C     8.0888   -2.4583
            21  C2x C     7.3981   -2.0473
            22  C5x C     7.3782   -3.6482
            23  C8y C     5.9841   -4.4236
            24  C8y C     6.6688   -4.8320
            25  N1x N     7.3638   -4.4443
            26  O5x O     5.1716   -7.4303
            27  C1y C     2.4848   -4.8292
            28  C2x C     2.4828   -5.6387
            29  C2x C     1.7826   -6.0395
            30  O2x O     1.7770   -6.8466
            31  C1z C     3.1759   -6.8563
            32  O2x O     3.1815   -6.0492
            33  C1a C     3.1708   -7.6667
            34  C1a C     8.7757   -3.6716
            35  O2a O     1.7842   -4.4227
            36  C1a C     1.0767   -4.8244
            37  C1a C     2.4833   -4.0167
            38  C1a C     4.6198   -1.2001
            39  C1a C     6.0169   -1.2169
            40  O7a O     2.4970   -3.2050
            41  O1a O     3.2131   -1.9900
            42  C7a C     1.7917   -2.7958
            43  C1a C     1.0860   -3.2050
            44  O7a O     1.7907   -1.9833
            45  O1a O     5.9901   -3.6070
            46  O1a O     4.5875   -3.6208
            47  C1a C     3.1958   -2.8083
            48  O5x O     6.6825   -3.2333
            49  O2a O     5.9922   -6.8572
            50  C1b C     6.6958   -7.2583
            51  C5a C     7.3958   -6.8542
            52  N1c N     8.1000   -7.2583
            53  C1b C     8.8000   -6.8542
            54  C1a C     9.5042   -7.2583
            55  O5a O     7.3958   -6.0417
            56  C1b C     8.1000   -8.0708
            57  C1a C     8.8020   -8.4792
            58  C1a C     3.8833   -4.0083
BOND        61
            1    23   2 1
            2     5   3 1
            3    15  13 1
            4    13  14 1
            5    28  29 2
            6    29  30 1
            7    31  32 1
            8    30  31 1
            9    31   6 1
            10   14  12 1
            11   31  33 1 #Down
            12    5   7 2
            13   19  34 1
            14    6   5 1
            15   27  35 1 #Down
            16    2  10 1
            17   35  36 1
            18   15  16 1 #Down
            19    8  37 1 #Down
            20   14  41 1 #Down
            21   18  17 1
            22   13  38 1 #Down
            23   17  15 1
            24   17  39 1 #Up
            25   32   7 1
            26   11  40 1 #Up
            27    7   9 1
            28    8  27 1
            29   40  42 1
            30    2   3 2
            31   42  43 1
            32   22  19 1
            33   42  44 2
            34   19  20 2
            35   23  45 1
            36   20  21 1
            37   10  46 1
            38   21  18 2
            39   12  47 1 #Up
            40    3   1 1
            41   22  48 2
            42    1   4 2
            43    1  49 1
            44    4  24 1
            45   49  50 1
            46    9  10 2
            47   50  51 1
            48   23  24 2
            49   51  52 1
            50   24  25 1
            51   52  53 1
            52   25  22 1
            53   53  54 1
            54   12  11 1
            55   51  55 2
            56    6  26 2
            57   52  56 1
            58   11   8 1
            59   56  57 1
            60   28  27 1
            61    9  58 1


entry: D02554
name: --- - Rifaximin (USAN) - Xifaxsan (TN)
formula: C43H51N3O11
activity: Antibacterial
remark: Therapeutic category: 6164
kcf:
ATOM        57
            1   C8y C     4.3740  -12.2125
            2   C8y C     4.3705  -13.0167
            3   C8y C     3.6787  -13.4208
            4   C5x C     3.6795  -14.2265
            5   C8y C     2.9782  -13.0257
            6   C1y C     2.2890  -11.8195
            7   C8y C     2.9803  -12.2276
            8   C8y C     3.6740  -11.8310
            9   C1y C     2.2956  -11.0191
            10  C1y C     2.9935  -10.6267
            11  C1y C     3.6949   -9.4334
            12  C1y C     3.0017   -9.8236
            13  C1y C     4.3840   -9.8378
            14  O1a O     4.3750  -10.6372
            15  C1y C     5.0786   -9.4501
            16  C2x C     5.7641   -9.8535
            17  C2y C     7.1288  -10.6629
            18  C2x C     7.1346   -9.8708
            19  C2x C     6.4564   -9.4682
            20  C5x C     6.4365  -11.0523
            21  C8y C     5.0549  -11.8153
            22  C8y C     5.7313  -12.2237
            23  N1x N     6.4221  -11.8401
            24  O5x O     4.2508  -14.7928
            25  C1y C     1.5889  -12.2209
            26  C2x C     1.5869  -13.0220
            27  C2x C     0.8910  -13.4187
            28  O2x O     0.8854  -14.2175
            29  C1z C     2.2717  -14.2272
            30  O2x O     2.2773  -13.4283
            31  C1a C     2.2667  -15.0292
            32  C1a C     7.8173  -11.0758
            33  O2a O     0.8925  -11.8143
            34  C1a C     0.1975  -12.2161
            35  C1a C     1.5875  -11.4167
            36  C1a C     3.7031   -8.6292
            37  O7a O     1.6012  -10.6134
            38  O1a O     2.3089   -9.4108
            39  C7a C     0.9000  -10.2083
            40  C1a C     0.2027  -10.6133
            41  O7a O     0.8991   -9.4042
            42  O1a O     5.0610  -11.0111
            43  O1a O     3.6667  -11.0250
            44  C1a C     2.2917  -10.2208
            45  O5x O     5.7450  -10.6375
            46  C1a C     2.9750  -11.4000
            47  C8y C     5.7656  -13.0142
            48  C8y C     5.0673  -13.4184
            49  N5x N     5.0681  -14.2253
            50  N4y N     6.4648  -13.4169
            51  C8y C     6.4623  -14.2206
            52  C8x C     7.1571  -14.6247
            53  C8y C     7.8544  -14.2250
            54  C8x C     7.8570  -13.4213
            55  C8x C     7.1622  -13.0172
            56  C1a C     8.5676  -14.6398
            57  C1a C     5.0880   -8.6252
BOND        62
            1    13  11 1
            2    11  12 1
            3    12  10 1
            4    26  27 2
            5    27  28 1
            6    29  30 1
            7    28  29 1
            8    29   4 1
            9     4   3 1
            10   29  31 1 #Down
            11    3   2 1
            12   17  32 1
            13   30   5 1
            14   25  33 1 #Down
            15   13  14 1 #Down
            16   33  34 1
            17   16  15 1
            18    6  35 1 #Down
            19   12  38 1 #Down
            20   15  13 1
            21   11  36 1 #Down
            22    5   7 1
            23    9  37 1 #Up
            24    6  25 1
            25    1   2 2
            26   37  39 1
            27    2  48 1
            28   39  40 1
            29   20  17 1
            30   39  41 2
            31   17  18 2
            32   21  42 1
            33   18  19 1
            34    8  43 1
            35   19  16 2
            36   10  44 1 #Up
            37   47  22 1
            38   20  45 2
            39   21   1 1
            40    7  46 1
            41    7   8 2
            42   10   9 1
            43   21  22 2
            44   47  48 2
            45   48  49 1
            46   50  47 1
            47   49  51 2
            48   22  23 1
            49   23  20 1
            50    9   6 1
            51    4  24 2
            52    1   8 1
            53   26  25 1
            54   50  51 1
            55   51  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  50 1
            60   53  56 1
            61    3   5 2
            62   15  57 1 #Up


entry: D02555
name: --- - Posaconazole (USAN) - Noxafil (TN)
formula: C37H42F2N8O4
activity: Antifungal [alpha-demethylase fungal P450 cytochrome system inhibitor]
remark: Therapeutic category: 6290
kcf:
ATOM        51
            1   C8x C    17.9261  -15.3356
            2   C8x C    19.3265  -15.3356
            3   C8y C    20.0267  -14.1452
            4   C8x C    19.3265  -12.8848
            5   C8x C    17.9261  -12.8848
            6   C8y C    17.2258  -14.1452
            7   N1y N    21.4272  -14.1452
            8   C1x C    22.1274  -15.3356
            9   C1x C    23.5278  -15.3356
            10  N1y N    24.2280  -14.1452
            11  C1x C    23.5278  -12.8848
            12  C1x C    22.1274  -12.8848
            13  C8y C    25.6285  -14.1452
            14  C8x C    26.3287  -15.3356
            15  C8x C    27.7291  -15.3356
            16  C8y C    28.4294  -14.1452
            17  C8x C    27.7291  -12.9548
            18  C8x C    26.3287  -12.9548
            19  O2a O    29.8298  -14.1452
            20  C1b C    30.5300  -15.3356
            21  C1y C    31.9305  -15.3356
            22  C1x C    32.7707  -16.4559
            23  C1z C    34.1012  -16.0358
            24  O2x O    34.1012  -14.6354
            25  C1x C    32.7707  -14.2152
            26  C8y C    34.1012  -17.4362
            27  C1b C    35.2915  -15.3356
            28  N5x N    35.9917  -11.7645
            29  C8x C    34.5913  -11.7645
            30  N5x N    34.1712  -13.0949
            31  N4y N    35.2915  -13.9351
            32  C8x C    36.4119  -13.0949
            33  C8y C    32.8884  -18.1365
            34  C8x C    32.8884  -19.5369
            35  C8y C    34.1012  -20.2371
            36  C8x C    35.3139  -19.5369
            37  C8x C    35.3139  -18.1365
            38  X   F    31.6925  -17.4458
            39  X   F    34.1012  -21.6376
            40  N4y N    15.8255  -14.1624
            41  C8y C    14.9801  -13.0286
            42  N4y N    13.6405  -13.4823
            43  N5x N    13.6580  -14.8965
            44  C8x C    15.0084  -15.3169
            45  O5x O    15.3979  -11.6866
            46  C1c C    12.5222  -12.6912
            47  C1c C    11.2665  -13.2693
            48  C1a C    10.1121  -12.4531
            49  C1b C    12.6524  -11.2793
            50  C1a C    13.9444  -10.6841
            51  O1a O    11.1410  -14.6291
BOND        57
            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     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29   23  26 1
            30   23  27 1 #Down
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 1
            35   28  32 2
            36   31  27 1
            37   26  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   26  37 1
            43   33  38 1
            44   35  39 1
            45    6  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 2
            50   40  44 1
            51   41  45 2
            52   42  46 1
            53   46  47 1
            54   47  48 1
            55   46  49 1 #Down
            56   49  50 1
            57   47  51 1 #Up


entry: D02556
name: --- - Ravuconazole
formula: C22H17F2N5OS
remark: Therapeutic category: 6290
kcf:
ATOM        31
            1   C8y C    22.6100  -27.2300
            2   C1c C    23.8000  -26.5300
            3   C1d C    25.0600  -27.2300
            4   C1a C    23.8000  -25.1300
            5   S2x S    22.1900  -28.5600
            6   C8x C    20.7900  -28.5600
            7   C8y C    20.3700  -27.2300
            8   N5x N    21.4900  -26.3900
            9   C8x C    16.7300  -26.5300
            10  C8y C    16.7300  -25.1300
            11  C8x C    17.9200  -24.4300
            12  C8x C    19.1800  -25.1300
            13  C8y C    19.1800  -26.5300
            14  C8x C    17.9200  -27.2300
            15  C3b C    15.5400  -24.4300
            16  N3a N    14.3500  -23.7300
            17  C8y C    25.0600  -28.6300
            18  C1b C    26.2500  -26.5300
            19  N4y N    26.2500  -25.1300
            20  N5x N    25.1300  -24.3600
            21  C8x C    25.5500  -23.0300
            22  N5x N    26.9500  -23.0300
            23  C8x C    27.3700  -24.2900
            24  C8y C    26.3200  -29.3300
            25  C8x C    26.3200  -30.7300
            26  C8y C    25.1300  -31.4300
            27  C8x C    23.8700  -30.7300
            28  C8x C    23.8700  -29.3300
            29  X   F    25.1300  -32.8300
            30  X   F    27.5100  -28.5600
            31  O1a O    26.3200  -27.6500
BOND        34
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            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   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   26  29 1
            33   24  30 1
            34    3  31 1 #Up


entry: D02557
name: --- - Chlormidazole
formula: C15H13ClN2
remark: Therapeutic category: 6290
kcf:
ATOM        18
            1   C8x C    16.1000  -15.6800
            2   C8x C    16.1000  -17.0800
            3   C8x C    17.2900  -17.7800
            4   C8y C    18.5500  -17.0800
            5   C8y C    18.5500  -15.6800
            6   C8x C    17.2900  -14.9800
            7   N5x N    19.8800  -17.5000
            8   C8y C    20.6500  -16.3800
            9   N4y N    19.8800  -15.2600
            10  C1a C    22.0500  -16.3800
            11  C1b C    19.8800  -13.8600
            12  C8y C    18.6676  -13.1600
            13  C8x C    18.6676  -11.7602
            14  C8x C    17.4551  -11.0602
            15  C8y C    16.2427  -11.7602
            16  C8x C    16.2427  -13.1600
            17  C8x C    17.4551  -13.8600
            18  X   Cl   15.0282  -11.0590
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    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1


entry: D02558
name: --- - Rivastigmine tartrate - Exelon (TN)
formula: C14H22N2O2. C4H6O6
remark: Therapeutic category: 1190
kcf:
ATOM        28
            1   C8y C    16.7029  -16.5279
            2   C8x C    17.9217  -15.8222
            3   C8x C    16.7087  -17.9333
            4   O7a O    15.4898  -15.8281
            5   C8y C    19.1347  -16.5279
            6   C8x C    17.9217  -18.6331
            7   C7a C    14.2769  -16.5336
            8   C8x C    19.1347  -17.9275
            9   N1c N    13.0581  -15.8338
            10  O7a O    14.2769  -17.9392
            11  C1a C    11.8509  -16.5396
            12  C1c C    20.3442  -15.8323
            13  N1c N    21.5514  -16.5319
            14  C1a C    20.3466  -14.4370
            15  C1a C    21.5490  -17.9272
            16  C1a C    22.7607  -15.8364
            17  C1b C    13.0527  -14.4385
            18  C1a C    14.2583  -13.7362
            19  O6a O    26.3901  -16.4501
            20  C6a C    27.6025  -15.7501
            21  C1c C    28.8150  -16.4501
            22  C1c C    30.0274  -15.7501
            23  C6a C    31.2398  -16.4501
            24  O6a O    32.4523  -15.7501
            25  O6a O    27.6025  -14.3502
            26  O6a O    31.2398  -17.8500
            27  O1a O    28.8401  -17.8501
            28  O1a O    30.0301  -14.3500
BOND        27
            1     5   8 2
            2     7   9 1
            3     7  10 2
            4     9  11 1
            5     6   8 1
            6     5  12 1
            7     1   2 2
            8    12  13 1
            9     1   3 1
            10   12  14 1 #Down
            11    1   4 1
            12   13  15 1
            13    2   5 1
            14   13  16 1
            15    3   6 2
            16    9  17 1
            17    4   7 1
            18   17  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   20  25 2
            25   23  26 2
            26   21  27 1 #Up
            27   22  28 1 #Up


entry: D02559
name: --- - Toloxatone - Humoryl (TN)
formula: C11H13NO3
remark: Therapeutic category: 1179
comment: Serotonin-norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        15
            1   C8x C    17.3600  -15.4000
            2   C8x C    17.3600  -16.8000
            3   C8y C    18.5724  -17.5000
            4   C8x C    19.7849  -16.8000
            5   C8y C    19.7849  -15.4000
            6   C8x C    18.5724  -14.7000
            7   C1a C    18.5724  -18.8998
            8   N1y N    21.0160  -14.6890
            9   C1x C    22.2856  -15.2542
            10  C1y C    23.2155  -14.2214
            11  O7x O    22.5206  -13.0178
            12  C7x C    21.1612  -13.3068
            13  O7x O    20.1058  -12.3564
            14  C1b C    24.6308  -14.3704
            15  O1a O    25.1941  -15.6357
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     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14   12  13 2
            15   10  14 1
            16   14  15 1


entry: D02560
name: --- - Brofaromine - Consonar (TN)
formula: C14H16BrNO2
remark: Therapeutic category: 1179
comment: Serotonin-norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        18
            1   C8y C    14.2800  -14.7700
            2   C8y C    14.2800  -13.3700
            3   C8y C    13.0676  -12.6700
            4   C8x C    11.8551  -13.3700
            5   C8y C    11.8551  -14.7700
            6   C8x C    13.0676  -15.4700
            7   C8x C    15.6115  -15.2026
            8   C8y C    16.4344  -14.0700
            9   O2x O    15.6115  -12.9374
            10  X   Br   13.0676  -11.2702
            11  O2a O    10.6240  -15.4810
            12  C1a C     9.4188  -14.7853
            13  C1y C    17.8500  -14.0700
            14  C1x C    18.5500  -15.2824
            15  C1x C    19.9500  -15.2824
            16  N1x N    20.6500  -14.0700
            17  C1x C    19.9500  -12.8576
            18  C1x C    18.5500  -12.8576
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     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    3  10 1
            12    5  11 1
            13   11  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1


entry: D02561
name: --- - Moclobemide (USAN) - Aurorix (TN)
formula: C13H17ClN2O2
activity: Antidepressant
remark: Therapeutic category: 1179
comment: Serotonin-norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        18
            1   C8x C    11.9700  -17.9200
            2   C8y C    11.9700  -19.3200
            3   C8x C    13.1824  -20.0200
            4   C8x C    14.3949  -19.3200
            5   C8y C    14.3949  -17.9200
            6   C8x C    13.1824  -17.2200
            7   X   Cl   10.7576  -20.0200
            8   C5a C    15.6260  -17.2090
            9   N1b N    16.8312  -17.9047
            10  O5a O    15.6257  -15.8201
            11  C1b C    18.0135  -17.2219
            12  C1b C    19.2075  -17.9112
            13  N1y N    20.3954  -17.2252
            14  C1x C    21.5865  -17.9129
            15  C1x C    22.7990  -17.2129
            16  O2x O    22.7990  -15.8129
            17  C1x C    21.6079  -15.1252
            18  C1x C    20.3955  -15.8252
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1


entry: D02562
name: --- - Rasagiline mesylate (USAN) - Azilect (TN)
formula: C12H13N. CH4SO3
activity: Antiparkinsonian
remark: Therapeutic category: 1169
kcf:
ATOM        18
            1   C8y C    19.8358  -20.6271
            2   C8y C    19.8358  -19.2233
            3   C8x C    18.6201  -18.5214
            4   C8x C    17.4042  -19.2233
            5   C8x C    17.4042  -20.6271
            6   C8x C    18.6201  -21.3291
            7   C1y C    21.1709  -21.0609
            8   C1x C    21.9961  -19.9252
            9   C1x C    21.1709  -18.7895
            10  N1b N    21.1694  -22.4521
            11  C1b C    22.3845  -23.1554
            12  C3b C    23.5851  -22.4638
            13  C3a C    24.7493  -21.7502
            14  O3c O    30.5752  -19.7146
            15  S4a S    30.5752  -21.1185
            16  C1a C    29.1714  -21.1185
            17  O1d O    31.9791  -21.1185
            18  O3c O    30.5752  -22.5223
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     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    7  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 3
            15   14  15 2
            16   15  16 1
            17   15  17 1
            18   15  18 2


entry: D02563
name: --- - Befloxatone
formula: C15H18F3NO5
remark: Therapeutic category: 1179
kcf:
ATOM        24
            1   C8x C    14.7700  -16.6600
            2   C8y C    14.7700  -18.0600
            3   C8x C    15.9600  -18.7600
            4   C8x C    17.2200  -18.0600
            5   C8y C    17.2200  -16.6600
            6   C8x C    15.9600  -15.9600
            7   O2a O    13.5800  -18.7600
            8   C1b C    12.3200  -18.0600
            9   C1b C    11.1300  -18.7600
            10  C1c C     9.9400  -18.0600
            11  C1d C     8.6800  -18.7600
            12  N1y N    18.4100  -15.9600
            13  C1x C    19.8100  -15.9600
            14  C1y C    20.2300  -14.6300
            15  O7x O    19.1100  -13.7900
            16  C7x C    17.9900  -14.6300
            17  O7x O    16.6570  -14.2020
            18  C1b C    21.4424  -13.9300
            19  O2a O    22.6549  -14.6300
            20  C1a C    23.8673  -13.9300
            21  O1a O     9.9572  -16.6601
            22  X   F     7.4900  -19.4600
            23  X   F     7.9800  -17.5700
            24  X   F     9.3800  -19.9500
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     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 2
            19   14  18 1 #Up
            20   18  19 1
            21   19  20 1
            22   10  21 1 #Down
            23   11  22 1
            24   11  23 1
            25   11  24 1


entry: D02564
name: --- - Pargyline hydrochloride (USAN) - Eutonyl (TN)
formula: C11H13N. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
comment: Component of Eutron (TN)
kcf:
ATOM        13
            1   C8y C    11.6200  -15.4700
            2   C1b C    12.8100  -14.7700
            3   C8x C    11.6200  -16.8700
            4   C8x C    10.4300  -14.7700
            5   N1c N    14.0700  -15.4700
            6   C8x C    10.4300  -17.5700
            7   C8x C     9.2400  -15.4700
            8   C1b C    15.2600  -14.7700
            9   C1a C    14.0700  -16.8700
            10  C8x C     9.2400  -16.8700
            11  C3b C    16.4500  -15.4700
            12  C3a C    17.7100  -16.1700
            13  X   Cl   22.6100  -16.1700
BOND        12
            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   11  12 3
            12    7  10 2


entry: D02565
name: --- - Dimetacrine
formula: C20H26N2
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C8x C    17.8740  -16.8927
            2   C8x C    17.8740  -18.2945
            3   C8x C    19.0656  -18.9955
            4   C8x C    19.0656  -16.1917
            5   C8y C    20.2572  -16.8927
            6   C8y C    20.2572  -18.2945
            7   C1z C    21.4488  -18.9955
            8   N1y N    21.5189  -16.1917
            9   C8y C    22.7105  -16.8927
            10  C8y C    22.7105  -18.2945
            11  C8x C    23.9020  -18.9955
            12  C8x C    25.0936  -18.2945
            13  C8x C    25.0936  -16.8927
            14  C1a C    20.2572  -19.6964
            15  C1a C    22.7105  -19.6964
            16  C1b C    21.5189  -14.7898
            17  C1b C    22.7105  -14.0889
            18  C1b C    23.9020  -14.7898
            19  C8x C    23.9020  -16.1917
            20  N1c N    25.1637  -14.0889
            21  C1a C    26.4254  -14.7898
            22  C1a C    25.1637  -12.6870
BOND        24
            1    17  18 1
            2     9   8 1
            3     8   5 1
            4    18  20 1
            5     3   6 2
            6    20  21 1
            7     5   4 2
            8    20  22 1
            9     4   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  19 2
            15   19   9 1
            16    1   2 2
            17    7  14 1
            18    2   3 1
            19    7  15 1
            20    5   6 1
            21    8  16 1
            22    6   7 1
            23   16  17 1
            24    7  10 1


entry: D02566
name: --- - Maprotiline (USAN)
formula: C20H23N
activity: Antidepresant
remark: Same as: C07107 Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        21
            1   C1x C    21.9568  -16.7489
            2   C1x C    21.9568  -17.8749
            3   C1z C    21.4642  -15.8341
            4   C8y C    20.1975  -16.5378
            5   C8y C    22.7309  -16.5378
            6   C1b C    21.4642  -14.3563
            7   C8y C    20.1975  -17.9452
            8   C8x C    19.0012  -15.7637
            9   C8y C    22.7309  -18.0156
            10  C8x C    23.9976  -15.8341
            11  C1b C    22.7309  -13.6525
            12  C1y C    21.4642  -18.7193
            13  C8x C    18.9308  -18.6490
            14  C8x C    17.7345  -16.4674
            15  C8x C    23.9272  -18.7193
            16  C8x C    25.2643  -16.6082
            17  C1b C    23.9272  -14.4266
            18  C8x C    17.7345  -17.9452
            19  C8x C    25.2643  -18.0156
            20  N1b N    25.2643  -13.7229
            21  C1a C    26.5310  -14.4266
BOND        24
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 1
            21   14  18 2
            22   16  19 1
            23    2  12 1
            24    1   3 1


entry: D02567
name: --- - Escitalopram oxalate (USAN) - Lexapro (TN)
formula: C20H21FN2O. C2H2O4
activity: Antidepressant [selective serotonin reuptake inhibitor]
remark: Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        30
            1   C8x C    13.2300  -15.0500
            2   C8y C    13.2300  -13.6500
            3   C8x C    14.4200  -12.9500
            4   C8y C    15.6800  -13.6500
            5   C8y C    15.6800  -15.0500
            6   C8x C    14.4200  -15.7500
            7   C1x C    17.0100  -13.2300
            8   O2x O    17.7800  -14.3500
            9   C1z C    17.0100  -15.4700
            10  C8y C    17.0100  -16.8700
            11  C8x C    18.2000  -17.5700
            12  C8x C    18.2000  -18.9700
            13  C8y C    17.0800  -19.6700
            14  C8x C    15.8200  -18.9700
            15  C8x C    15.8200  -17.5700
            16  X   F    17.0800  -21.0700
            17  C3b C    12.0400  -12.9500
            18  N3a N    10.8500  -12.2500
            19  C1b C    18.4100  -15.4700
            20  C1b C    19.1100  -16.6824
            21  C1b C    20.5100  -16.6600
            22  N1c N    21.2293  -17.8611
            23  C1a C    22.6100  -17.8388
            24  C1a C    20.5491  -19.0842
            25  O6a O    26.2500  -15.7500
            26  C6a C    27.4624  -16.4500
            27  C6a C    28.6579  -15.7596
            28  O6a O    27.4625  -17.8498
            29  O6a O    29.8453  -16.4451
            30  O6a O    28.6580  -14.3503
BOND        31
            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 1
            10    5   9 1
            11    9  10 1 #Up
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    2  17 1
            20   17  18 3
            21    9  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 1
            31   27  30 2


entry: D02568
name: --- - Flesinoxan
formula: C22H26FN3O4
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   C8x C    15.7500  -18.8300
            2   C8y C    15.7500  -20.2300
            3   C8x C    16.9624  -20.9300
            4   C8x C    18.1749  -20.2300
            5   C8y C    18.1749  -18.8300
            6   C8x C    16.9624  -18.1300
            7   C5a C    19.4060  -18.1190
            8   X   F    14.5376  -20.9300
            9   N1b N    20.6112  -18.8147
            10  O5a O    19.4057  -16.7301
            11  C1b C    21.7924  -18.1300
            12  C1b C    23.0049  -18.8300
            13  N1y N    24.2173  -18.1300
            14  C1x C    25.4318  -18.8312
            15  C1x C    26.6442  -18.1312
            16  N1y N    26.6442  -16.7312
            17  C1x C    25.4297  -16.0300
            18  C1x C    24.2173  -16.7300
            19  C8y C    27.8763  -16.0196
            20  C8y C    29.0810  -16.7150
            21  C8y C    30.2934  -16.0149
            22  C8x C    30.2933  -14.6149
            23  C8x C    29.0887  -13.9195
            24  C8x C    27.8763  -14.6196
            25  O2x O    29.0811  -18.1150
            26  C1y C    30.2935  -18.8149
            27  C1x C    31.5059  -18.1148
            28  O2x O    31.5059  -16.7148
            29  C1b C    30.2935  -20.2299
            30  O1a O    29.0934  -20.9227
BOND        33
            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     2   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32   26  29 1 #Up
            33   29  30 1


entry: D02569
name: --- - Sunepitron hydrochloride (USAN)
formula: C17H23N5O2. HCl
activity: Anti-anxiety agent; Antidepressant
remark: Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        25
            1   C8x C    15.5740  -18.5448
            2   C8x C    15.5740  -17.1397
            3   N5x N    16.7683  -16.4372
            4   C8y C    18.0329  -17.1397
            5   N5x N    18.0329  -18.5448
            6   C8x C    16.7683  -19.2473
            7   N1y N    19.2271  -16.4372
            8   C1x C    19.2271  -15.0322
            9   C1x C    20.4917  -14.3297
            10  N1y N    21.6860  -15.0322
            11  C1y C    21.6860  -16.4372
            12  C1x C    20.4917  -17.1397
            13  C1x C    22.8802  -14.3297
            14  C1y C    24.1448  -15.0322
            15  C1x C    24.1448  -16.4372
            16  C1x C    22.8802  -17.1397
            17  C1b C    25.3391  -14.3297
            18  N1y N    26.5333  -15.0322
            19  C5x C    27.7979  -14.4702
            20  C1x C    28.7112  -15.4537
            21  C1x C    28.0789  -16.6480
            22  C5x C    26.7441  -16.3670
            23  O5x O    25.6903  -17.2802
            24  O5x O    28.0789  -13.0651
            25  X   Cl   17.0800  -12.1100
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   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1 #Up
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   22  23 2
            27   19  24 2


entry: D02570
name: --- - Desvenlafaxine succinate (USAN)
formula: C16H25NO2. C4H6O4. H2O
activity: Treatment of major depressive disorder
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   O6a O    29.3677  -17.1045
            2   C6a C    30.5821  -16.4033
            3   C1b C    31.7966  -17.1045
            4   C1b C    33.0110  -16.4033
            5   C6a C    34.2253  -17.1045
            6   O6a O    35.4398  -16.4033
            7   O6a O    30.5821  -15.0012
            8   O6a O    34.2253  -18.5066
            9   O0  O    38.8355  -16.4033
            10  C8x C    20.3000  -17.6400
            11  C8y C    20.3000  -19.0400
            12  C8x C    21.5124  -19.7400
            13  C8x C    22.7249  -19.0400
            14  C8y C    22.7249  -17.6400
            15  C8x C    21.5124  -16.9400
            16  C1x C    25.1497  -19.0400
            17  C1z C    25.1497  -17.6400
            18  C1c C    23.9373  -16.9400
            19  C1x C    26.3622  -19.7400
            20  C1x C    27.5746  -19.0400
            21  C1x C    27.5746  -17.6400
            22  C1x C    26.3622  -16.9400
            23  C1b C    23.9373  -15.2600
            24  O1a O    19.0876  -19.7400
            25  N1c N    25.1518  -14.5588
            26  C1a C    26.3483  -15.2498
            27  C1a C    25.1518  -13.1602
            28  O1a O    25.1497  -16.2400
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8    10  11 2
            9    11  12 1
            10   12  13 2
            11   13  14 1
            12   14  15 2
            13   10  15 1
            14   16  17 1
            15   17  18 1
            16   14  18 1
            17   16  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   17  22 1
            22   18  23 1
            23   11  24 1
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27   17  28 1


entry: D02571
name: --- - Sibutramine hydrochloride (USAN) - Meridia (TN)
formula: C17H26ClN. HCl. H2O
activity: Anorexic; Antidepressant
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        21
            1   C1z C    18.1300  -15.8200
            2   C8y C    16.9400  -16.5200
            3   C1c C    19.3200  -16.5200
            4   C8x C    16.9400  -17.9200
            5   C8x C    15.6800  -15.8200
            6   C1b C    20.5800  -15.8200
            7   N1c N    19.3200  -17.9200
            8   C8x C    15.6800  -18.6200
            9   C8x C    14.4900  -16.5200
            10  C1c C    21.7700  -16.5200
            11  C1a C    18.1300  -18.6200
            12  C1a C    20.5800  -18.6200
            13  C8y C    14.4900  -17.9200
            14  C1a C    22.9600  -15.8200
            15  C1a C    21.7700  -17.9200
            16  X   Cl   13.3000  -18.6200
            17  C1x C    18.1300  -13.8600
            18  C1x C    17.1500  -14.8400
            19  C1x C    19.1100  -14.8400
            20  X   Cl   28.0700  -17.1500
            21  O0  O    32.7600  -17.1500
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   13  16 1
            16    9  13 2
            17   17  18 1
            18   18   1 1
            19    1  19 1
            20   17  19 1


entry: D02572
name: --- - Viloxazine hydrochloride (USAN) - Vivalan (TN)
formula: C13H19NO3. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        18
            1   C8x C    12.6000  -17.0800
            2   C8x C    12.6000  -15.6800
            3   C8x C    13.7900  -14.9800
            4   C8y C    15.0500  -15.6800
            5   C8y C    15.0500  -17.0800
            6   C8x C    13.7900  -17.7800
            7   O2a O    16.2400  -17.7800
            8   C1b C    17.5000  -17.0800
            9   C1y C    18.6900  -17.7800
            10  O2a O    16.2400  -14.9800
            11  C1b C    17.5000  -15.6800
            12  C1a C    18.6900  -14.9800
            13  O2x O    19.8800  -17.0800
            14  C1x C    21.1400  -17.7800
            15  C1x C    21.1400  -19.1800
            16  N1x N    19.8800  -19.8800
            17  C1x C    18.6900  -19.1800
            18  X   Cl   24.7800  -16.6600
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    4  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    9  17 1


entry: D02573
name: --- - Reboxetine mesylate (USAN) - Vestra (TN)
formula: C19H23NO3. CH4SO3
activity: Antidepressant [selective noradrenaline reuptake inhibitor]
remark: Therapeutic category: 1179
comment: selective noradrenaline reuptake inhibitor (NRI)
kcf:
ATOM        28
            1   C8x C    20.5327  -24.3754
            2   C8x C    20.5327  -22.9740
            3   C8y C    21.7501  -22.2697
            4   C8x C    22.9607  -22.9740
            5   C8x C    22.9607  -24.3754
            6   C8x C    21.7501  -25.0726
            7   C1c C    21.7520  -20.8682
            8   C1y C    22.9674  -20.1725
            9   O2a O    20.5381  -20.1694
            10  C8y C    19.3226  -20.8651
            11  O2x O    22.9635  -18.7772
            12  C1x C    24.1792  -18.0744
            13  C1x C    25.3929  -18.7802
            14  N1x N    25.3911  -20.1816
            15  C1x C    24.1756  -20.8773
            16  C8x C    19.3223  -22.2633
            17  C8x C    18.1138  -22.9661
            18  C8x C    16.9000  -22.2602
            19  C8x C    16.9017  -20.8587
            20  C8y C    18.1173  -20.1630
            21  O2a O    18.1209  -18.7616
            22  C1b C    19.3304  -18.0604
            23  C1a C    19.3340  -16.6590
            24  C1a C    29.8429  -21.2133
            25  S4a S    31.2374  -21.2133
            26  O3c O    31.2303  -22.6078
            27  O1d O    32.6318  -21.2133
            28  O3c O    31.2303  -19.8189
BOND        29
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15   8 1
            5     7   3 1 #Up
            6     7   8 1
            7     1   2 2
            8     7   9 1
            9    10  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  10 1
            15    2   3 1
            16   20  21 1
            17    9  10 1
            18   21  22 1
            19    3   4 2
            20   22  23 1
            21    4   5 1
            22    5   6 2
            23    6   1 1
            24    8  11 1
            25   11  12 1
            26   24  25 1
            27   25  26 2
            28   25  27 1
            29   25  28 2


entry: D02574
name: --- - Atomoxetine hydrochloride (JAN/USAN) - Strattera (TN)
formula: C17H21NO. HCl
activity: Treatment of attention deficit hyperactivity disorder (ADHD) [norepinephrine reuptake inhibitor]
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor (NRI)
kcf:
ATOM        20
            1   C8x C    11.5500  -14.3500
            2   C8x C    11.5500  -15.7500
            3   C8x C    12.7624  -16.4500
            4   C8x C    13.9749  -15.7500
            5   C8y C    13.9749  -14.3500
            6   C8y C    12.7624  -13.6500
            7   C1a C    12.7624  -12.2502
            8   O2a O    15.2124  -13.6500
            9   C1c C    16.4249  -14.3500
            10  C1b C    17.6373  -13.6500
            11  C1b C    18.8497  -14.3500
            12  N1b N    20.0622  -13.6500
            13  C1a C    21.2746  -14.3500
            14  C8y C    16.4249  -15.7498
            15  C8x C    15.2313  -16.4391
            16  C8x C    15.2315  -17.8391
            17  C8x C    16.4441  -18.5389
            18  C8x C    17.6376  -17.8496
            19  C8x C    17.6374  -16.4496
            20  X   Cl   26.6700  -14.4200
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     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1 #Down
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1


entry: D02575
name: --- - Tianeptine - Stablon (TN)
formula: C21H25ClN2O4S
remark: Therapeutic category: 1179
comment: selective serotonin reuptake enhancer (SSRE)
kcf:
ATOM        29
            1   N1b N    20.0500  -14.2424
            2   C1y C    20.0430  -15.6459
            3   C8y C    18.0833  -17.2589
            4   C8y C    18.7746  -16.0390
            5   C8x C    18.0695  -14.8339
            6   C8x C    16.6664  -14.8418
            7   C8y C    15.9684  -16.0549
            8   C8x C    16.6803  -17.2668
            9   C8x C    23.6069  -17.9050
            10  C8x C    23.5999  -16.5018
            11  C8x C    22.3798  -15.8027
            12  C8x C    22.3941  -18.6094
            13  C8y C    21.1598  -16.5149
            14  C8y C    21.1743  -17.9174
            15  N1y N    20.0808  -18.8085
            16  S2x S    18.7037  -18.5210
            17  C1b C    21.2699  -13.5504
            18  C1b C    22.4786  -14.2450
            19  C1b C    23.6914  -13.5540
            20  C1b C    24.8974  -14.2521
            21  C1b C    26.1104  -13.5611
            22  C1b C    27.3235  -14.2592
            23  C6a C    28.5363  -13.5680
            24  O6a O    29.7494  -14.2661
            25  O3c O    19.0583  -19.8726
            26  O3c O    17.2952  -18.5187
            27  X   Cl   14.5650  -16.0628
            28  C1a C    20.4169  -20.1887
            29  O6a O    28.5396  -12.1844
BOND        31
            1    14  15 1
            2    13   2 1
            3     8   3 1
            4    15  16 1
            5     2   4 1
            6    16   3 1
            7     1  17 1
            8     1   2 1
            9    17  18 1
            10    3   4 2
            11   18  19 1
            12    4   5 1
            13   19  20 1
            14    9  10 2
            15   20  21 1
            16   10  11 1
            17   21  22 1
            18   11  13 2
            19   22  23 1
            20   14  12 2
            21   23  24 1
            22   12   9 1
            23    5   6 2
            24    6   7 1
            25   16  25 2
            26   13  14 1
            27   16  26 2
            28    7   8 2
            29    7  27 1
            30   15  28 1
            31   23  29 2


entry: D02576
name: --- - Eptapirone
formula: C16H23N7O2
remark: Therapeutic category: 1129
kcf:
ATOM        25
            1   C8y C    28.5117  -14.2214
            2   N4y N    28.5117  -15.6222
            3   C8y C    27.3209  -16.3226
            4   N4y N    26.0602  -15.6222
            5   N5x N    26.0602  -14.2214
            6   C8x C    27.3209  -13.5209
            7   O5x O    29.7024  -13.5209
            8   O5x O    27.3209  -17.7235
            9   C1a C    29.7024  -16.3226
            10  C1b C    24.8694  -16.3226
            11  C1b C    23.6087  -15.6222
            12  C1b C    22.4179  -16.3226
            13  C1b C    21.2272  -15.6222
            14  N1y N    19.9664  -16.3226
            15  C1x C    19.9664  -17.7235
            16  C1x C    18.7757  -18.4239
            17  N1y N    17.5850  -17.7235
            18  C1x C    17.5850  -16.3226
            19  C1x C    18.7757  -15.6222
            20  C8y C    16.3943  -18.4239
            21  N5x N    16.3943  -19.8248
            22  C8x C    15.1335  -20.5252
            23  C8x C    13.9428  -19.8248
            24  C8x C    13.9428  -18.4239
            25  N5x N    15.1335  -17.7235
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     3   8 2
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1


entry: D02577
name: --- - Flibanserin (USAN) - Ectris (TN)
formula: C20H21F3N4O
activity: Antidepressant [5-HT1a agonist and 5-HT2 antagonist]
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C8x C    22.4700  -22.9600
            2   C8y C    22.4700  -21.5600
            3   C8x C    23.6600  -20.8600
            4   C8y C    24.9200  -21.5600
            5   C8x C    24.9200  -22.9600
            6   C8x C    23.6600  -23.6600
            7   N1y N    21.2800  -20.8600
            8   C1x C    20.0900  -21.5600
            9   C1x C    18.8300  -20.8600
            10  N1y N    18.8300  -19.4600
            11  C1x C    20.0200  -18.7600
            12  C1x C    21.2800  -19.4600
            13  C1b C    17.6400  -18.7600
            14  C1b C    16.3800  -19.4600
            15  N4y N    15.1900  -18.7600
            16  C8y C    13.3700  -17.4300
            17  C8y C    14.7700  -17.4300
            18  C8y C    14.0700  -19.6000
            19  N4x N    12.9500  -18.7600
            20  C8x C    15.4700  -16.2176
            21  C8x C    14.7700  -15.0051
            22  C8x C    13.3700  -15.0051
            23  C8x C    12.6700  -16.2176
            24  O5x O    14.0700  -21.0000
            25  C1d C    26.1266  -20.8500
            26  X   F    27.3000  -20.1600
            27  X   F    26.8100  -22.0500
            28  X   F    25.4100  -19.6700
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   16  17 2
            18   17  15 1
            19   15  18 1
            20   18  19 1
            21   16  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   16  23 1
            27   18  24 2
            28    4  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1


entry: D02578
name: --- - Agomelatine - Valdoxan (TN)
formula: C15H17NO2
remark: Therapeutic category: 1179
kcf:
ATOM        18
            1   C8x C    10.3600  -13.6500
            2   C8y C    10.3600  -15.0500
            3   C8y C    11.5724  -15.7500
            4   C8y C    12.7849  -15.0500
            5   C8x C    12.7849  -13.6500
            6   C8x C    11.5724  -12.9500
            7   C8x C     9.1476  -15.7500
            8   C8x C     9.1476  -17.1500
            9   C8y C    10.3600  -17.8500
            10  C8x C    11.5724  -17.1500
            11  O2a O    10.3600  -19.2500
            12  C1a C    11.5724  -19.9500
            13  C1b C    14.0224  -15.7500
            14  C1b C    15.2349  -15.0500
            15  N1b N    16.4473  -15.7500
            16  C5a C    17.6597  -15.0500
            17  C1a C    18.8722  -15.7500
            18  O5a O    17.6597  -13.6501
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    9  11 1
            13   11  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2


entry: D02579
name: --- - Iproniazid
formula: C9H13N3O
remark: Same as: C11777 Therapeutic category: 1173
kcf:
ATOM        13
            1   C8y C    20.3000  -16.1700
            2   C5a C    21.5600  -16.8700
            3   C8x C    19.1100  -16.8700
            4   C8x C    20.3000  -14.7700
            5   N1b N    22.7500  -16.1700
            6   O5a O    21.5600  -18.2700
            7   C8x C    17.9200  -16.1700
            8   C8x C    19.1100  -14.0700
            9   N1b N    23.9400  -16.8700
            10  N5x N    17.9200  -14.7700
            11  C1c C    25.2000  -16.1700
            12  C1a C    26.3900  -16.8700
            13  C1a C    25.2000  -14.7700
BOND        13
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 2
            8     8  10 1
            9     9  11 1
            10    1   2 1
            11   11  12 1
            12    1   3 2
            13   11  13 1


entry: D02580
name: --- - Isocarboxazid - Marplan (TN)
formula: C12H13N3O2
activity: Antidepressant
remark: Therapeutic category: 1173
kcf:
ATOM        17
            1   C8x C    10.4300  -16.5200
            2   C8x C    10.4300  -17.9200
            3   C8x C    11.6200  -18.6200
            4   C8y C    12.8800  -17.9200
            5   C8x C    12.8800  -16.5200
            6   C8x C    11.6200  -15.8200
            7   C1b C    14.0700  -18.6200
            8   N1b N    15.3300  -17.9200
            9   N1b N    16.5200  -18.6200
            10  C5a C    17.7100  -17.9200
            11  C8y C    18.9700  -18.6200
            12  O5a O    17.7100  -16.5200
            13  N5x N    19.3900  -19.9500
            14  O2x O    20.7900  -19.9500
            15  C8y C    21.2100  -18.6200
            16  C8x C    20.0900  -17.7800
            17  C1a C    22.5430  -18.1920
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    9  10 1
            11   10  11 1
            12   10  12 2
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  11 1
            17   13  11 2
            18   15  17 1


entry: D02581
name: --- - Cimoxatone
formula: C19H18N2O4
remark: Therapeutic category: 1179
kcf:
ATOM        25
            1   C8y C    10.0800  -18.3400
            2   C8x C    10.0800  -19.7400
            3   C8x C    11.2700  -20.4400
            4   C8x C    12.5300  -19.7400
            5   C8y C    12.5300  -18.3400
            6   C8x C    11.2700  -17.6400
            7   C3b C     8.8900  -17.6400
            8   N3a N     7.7000  -16.9400
            9   C1b C    13.7200  -17.6400
            10  O2a O    14.9100  -18.3400
            11  C8y C    16.1000  -17.6400
            12  C8x C    17.2900  -18.3400
            13  C8x C    18.5500  -17.6400
            14  C8y C    18.5500  -16.2400
            15  C8x C    17.3600  -15.5400
            16  C8x C    16.1000  -16.2400
            17  N1y N    19.7653  -15.5449
            18  C7x C    19.7653  -14.1449
            19  C1x C    21.0968  -15.9776
            20  C1y C    21.9197  -14.8449
            21  O7x O    21.0968  -13.7123
            22  O7x O    18.6139  -13.3082
            23  C1b C    23.3100  -14.8449
            24  O2a O    24.0121  -13.6288
            25  C1a C    25.4098  -13.6288
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     1   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   18  21 1
            24   18  22 2
            25   20  23 1
            26   23  24 1
            27   24  25 1


entry: D02582
name: --- - Fenticonazole
formula: C24H20Cl2N2OS
remark: Therapeutic category: 2655
kcf:
ATOM        30
            1   C8y C    34.4472  -15.6229
            2   C1c C    34.4472  -14.2216
            3   C8y C    33.2329  -16.3236
            4   C8x C    35.6675  -16.3236
            5   C1b C    35.6618  -13.5152
            6   O2a O    33.2387  -13.5152
            7   C8x C    33.2329  -17.7249
            8   X   Cl   32.0067  -15.6229
            9   C8x C    35.6675  -17.7249
            10  N4y N    36.8713  -14.2286
            11  C1b C    32.0243  -14.2216
            12  C8y C    34.4472  -18.4313
            13  C8x C    37.9984  -13.3968
            14  C8x C    37.3051  -15.5486
            15  C8y C    30.8156  -13.5152
            16  X   Cl   34.4355  -19.8269
            17  C8x C    39.1222  -14.2143
            18  N5x N    38.7025  -15.5431
            19  C8x C    29.6071  -14.2216
            20  C8x C    30.8156  -12.1139
            21  C8x C    28.3867  -13.5152
            22  C8x C    29.6071  -11.4133
            23  C8y C    28.3867  -12.1139
            24  S2a S    27.1664  -11.4133
            25  C8y C    25.9569  -12.1155
            26  C8x C    24.7628  -11.4298
            27  C8x C    23.5509  -12.1330
            28  C8x C    23.5542  -13.5342
            29  C8x C    24.7483  -14.2199
            30  C8x C    25.9601  -13.5166
BOND        33
            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   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1


entry: D02583
name: --- - Fenticonazole nitrate (USAN) - Lomexin (TN)
formula: C24H20Cl2N2OS. HNO3
activity: Antifungal
remark: Therapeutic category: 2655
kcf:
ATOM        34
            1   C8y C    34.4521  -15.6263
            2   C1c C    34.4521  -14.2247
            3   C8y C    33.2375  -16.3271
            4   C8x C    35.6726  -16.3271
            5   C1b C    35.6669  -13.5182
            6   O2a O    33.2433  -13.5182
            7   C8x C    33.2375  -17.7287
            8   X   Cl   32.0110  -15.6263
            9   C8x C    35.6726  -17.7287
            10  N4y N    36.8756  -14.2306
            11  C1b C    32.0287  -14.2247
            12  C8y C    34.4521  -18.4352
            13  C8x C    37.9969  -13.3896
            14  C8x C    37.3226  -15.5478
            15  C8y C    30.8197  -13.5182
            16  X   Cl   34.4404  -19.8311
            17  C8x C    39.1282  -14.1972
            18  N5x N    38.7202  -15.5300
            19  C8x C    29.6109  -14.2247
            20  C8x C    30.8197  -12.1166
            21  C8x C    28.3903  -13.5182
            22  C8x C    29.6109  -11.4157
            23  C8y C    28.3903  -12.1166
            24  S2a S    27.1698  -11.4157
            25  C8y C    25.9600  -12.1182
            26  C8x C    24.7657  -11.4323
            27  C8x C    23.5535  -12.1357
            28  C8x C    23.4868  -13.5371
            29  C8x C    24.7511  -14.2230
            30  C8x C    25.9632  -13.5196
            31  N2b N    28.6649  -18.7448 #+
            32  O1b O    27.4560  -19.4339
            33  O3a O    28.6590  -17.3432
            34  O0  O    29.8737  -19.4456 #-
BOND        36
            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   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   31  32 1
            35   31  33 2
            36   31  34 1


entry: D02584
name: --- - Aliconazole
formula: C18H13Cl3N2
remark: Therapeutic category: 2655
kcf:
ATOM        23
            1   C8y C     9.6600  -20.5100
            2   C8x C     9.6600  -19.1100
            3   C8y C    10.8500  -18.4100
            4   C8y C    12.1100  -19.1100
            5   C8x C    12.1100  -20.5100
            6   C8x C    10.8500  -21.2100
            7   X   Cl    8.4700  -21.2100
            8   X   Cl   10.8500  -17.0100
            9   C2b C    13.3000  -18.4100
            10  C2c C    14.4900  -19.1100
            11  C8y C    15.6800  -18.4100
            12  C1b C    14.4900  -20.5100
            13  C8x C    15.6800  -17.0100
            14  C8x C    16.9400  -16.3100
            15  C8y C    18.1300  -17.0100
            16  C8x C    18.1300  -18.4100
            17  C8x C    16.9400  -19.1100
            18  X   Cl   19.3200  -16.3100
            19  N4y N    15.6800  -21.2100
            20  C8x C    17.0100  -20.7900
            21  N5x N    17.7800  -21.9100
            22  C8x C    17.0100  -23.0300
            23  C8x C    15.6800  -22.5400
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     1   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1


entry: D02585
name: --- - Vibunazole - BAY N-7133
formula: C15H20ClN3O2
remark: Therapeutic category: 6290
kcf:
ATOM        21
            1   C1d C    23.4385  -14.7698
            2   C1b C    24.6521  -14.0640
            3   C1b C    22.2309  -14.0640
            4   N4y N    25.8596  -14.7757
            5   O2a O    21.0175  -14.7698
            6   N5x N    27.0322  -14.0115
            7   C8x C    26.2155  -16.1176
            8   C8y C    19.8098  -14.0640
            9   C8x C    28.1057  -14.8923
            10  N5x N    27.6098  -16.1934
            11  C8x C    18.6022  -14.7698
            12  C8x C    19.8098  -12.6638
            13  C8x C    17.3828  -14.0640
            14  C8x C    18.6022  -11.9637
            15  C8y C    17.3828  -12.6638
            16  X   Cl   16.1635  -11.9637
            17  O1a O    23.4500  -13.3700
            18  C1d C    23.4500  -16.1700
            19  C1a C    22.0500  -16.1700
            20  C1a C    24.8500  -16.1700
            21  C1a C    23.4500  -17.5700
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     7  10 2
            10    8  11 1
            11    8  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16    9  10 1
            17   14  15 2
            18    1  17 1
            19    1  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1


entry: D02586
name: --- - Alteconazole
formula: C17H12Cl3N3O
remark: Therapeutic category: 6290
kcf:
ATOM        24
            1   C1y C    16.2400  -14.0000
            2   C1z C    17.6400  -14.0000
            3   O2x O    16.9400  -12.8100
            4   C8x C    12.6000  -14.7000
            5   C8y C    12.6000  -16.1000
            6   C8x C    13.7900  -16.8000
            7   C8y C    15.0500  -16.1000
            8   C8y C    15.0500  -14.7000
            9   C8x C    13.7900  -14.0000
            10  X   Cl   11.4100  -16.8000
            11  X   Cl   16.2400  -16.8000
            12  C1b C    18.8300  -14.7000
            13  N4y N    18.8300  -16.1000
            14  C8x C    17.7100  -16.9400
            15  N5x N    18.1300  -18.2700
            16  C8x C    19.6000  -18.2700
            17  N5x N    20.0200  -16.9400
            18  C8x C    18.8300  -11.9000
            19  C8y C    18.8300  -13.3000
            20  C8x C    20.0200  -14.0000
            21  C8x C    21.2800  -13.3000
            22  C8y C    21.2800  -11.9000
            23  C8x C    20.0200  -11.2000
            24  X   Cl   22.4866  -11.1900
BOND        27
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    1   8 1 #Down
            11    5  10 1
            12    7  11 1
            13    2  12 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 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   19   2 1
            27   22  24 1


entry: D02587
name: --- - Metildigoxin (JP15) - Lanirapid (TN)
formula: (C42H66O14)2. C3H6O
remark: Therapeutic category: 2113
kcf:
ATOM        116
            1   C1z C    28.0700  -18.9000
            2   C1z C    28.0700  -17.5000
            3   C1y C    26.8800  -19.6000
            4   C1x C    30.4500  -18.9000
            5   O1a O    28.0700  -20.3000
            6   C1y C    29.3300  -16.8700
            7   C1y C    26.8800  -16.8000
            8   C1a C    28.0700  -16.1700
            9   C1y C    25.6900  -18.9000
            10  C1x C    26.8800  -20.9300
            11  C1x C    30.5200  -17.5700
            12  C2y C    29.3300  -15.4700
            13  C1x C    25.6900  -17.5000
            14  O1a O    26.8800  -15.4000
            15  C1z C    24.5000  -19.6000
            16  C1x C    25.6900  -21.6300
            17  C1x C    28.9100  -14.1400
            18  C2x C    30.6600  -15.4700
            19  C1y C    24.5000  -20.9300
            20  C1x C    23.3100  -18.9000
            21  C1a C    24.5000  -18.2000
            22  O7x O    30.0300  -13.3700
            23  C7x C    31.1500  -14.1400
            24  C1x C    23.3100  -21.6300
            25  C1x C    22.1200  -19.6000
            26  O7x O    32.4100  -13.7200
            27  C1y C    22.1200  -20.9300
            28  O2a O    20.8600  -21.6300
            29  C1y C    19.6700  -20.9300
            30  C1x C    18.4800  -21.6300
            31  O2x O    19.6700  -19.6000
            32  C1y C    17.2900  -21.0000
            33  C1y C    18.4800  -18.9000
            34  C1y C    17.2900  -19.6000
            35  O1a O    16.1000  -21.6300
            36  C1a C    18.4800  -17.5000
            37  O2a O    16.1000  -18.9000
            38  C1y C    14.8400  -19.6000
            39  C1x C    13.6500  -18.9000
            40  O2x O    14.8400  -20.9300
            41  C1y C    12.4600  -19.6000
            42  C1y C    13.6500  -21.6300
            43  C1y C    12.4600  -20.9300
            44  O1a O    11.2700  -18.9000
            45  C1a C    13.6500  -23.0300
            46  O2a O    11.2700  -21.6300
            47  C1y C    10.0800  -20.9300
            48  O2x O    10.0800  -19.5300
            49  C1x C     8.8900  -21.6300
            50  C1y C     8.8200  -18.9000
            51  C1y C     7.6300  -20.9300
            52  C1y C     7.6300  -19.6000
            53  C1a C     8.8200  -17.5000
            54  O1a O     6.4400  -21.6300
            55  O2a O     6.4400  -18.9000
            56  C1a C     5.2500  -19.6000
            57  O5a O    39.9000  -17.2200
            58  C5a C    39.9000  -18.6200
            59  C1a C    38.6876  -19.3200
            60  C1a C    41.1124  -19.3200
            61  C1z C    28.0700  -18.9000
            62  C1z C    28.0700  -17.5000
            63  C1y C    29.3300  -16.8700
            64  C2y C    29.3300  -15.4700
            65  C1x C    28.9100  -14.1400
            66  O7x O    30.0300  -13.3700
            67  C7x C    31.1500  -14.1400
            68  C2x C    30.6600  -15.4700
            69  O7x O    32.4100  -13.7200
            70  C1x C    30.5200  -17.5700
            71  C1x C    30.4500  -18.9000
            72  C1y C    26.8800  -16.8000
            73  C1x C    25.6900  -17.5000
            74  C1y C    25.6900  -18.9000
            75  C1y C    26.8800  -19.6000
            76  C1x C    26.8800  -20.9300
            77  C1x C    25.6900  -21.6300
            78  C1y C    24.5000  -20.9300
            79  C1z C    24.5000  -19.6000
            80  C1x C    23.3100  -18.9000
            81  C1x C    22.1200  -19.6000
            82  C1y C    22.1200  -20.9300
            83  C1x C    23.3100  -21.6300
            84  O2a O    20.8600  -21.6300
            85  C1y C    19.6700  -20.9300
            86  C1x C    18.4800  -21.6300
            87  C1y C    17.2900  -21.0000
            88  C1y C    17.2900  -19.6000
            89  O2a O    16.1000  -18.9000
            90  C1y C    14.8400  -19.6000
            91  C1x C    13.6500  -18.9000
            92  C1y C    12.4600  -19.6000
            93  C1y C    12.4600  -20.9300
            94  O2a O    11.2700  -21.6300
            95  C1y C    10.0800  -20.9300
            96  O2x O    10.0800  -19.5300
            97  C1y C     8.8200  -18.9000
            98  C1y C     7.6300  -19.6000
            99  O2a O     6.4400  -18.9000
            100 C1a C     5.2500  -19.6000
            101 C1y C     7.6300  -20.9300
            102 C1x C     8.8900  -21.6300
            103 O1a O     6.4400  -21.6300
            104 C1a C     8.8200  -17.5000
            105 C1y C    13.6500  -21.6300
            106 O2x O    14.8400  -20.9300
            107 C1a C    13.6500  -23.0300
            108 O1a O    11.2700  -18.9000
            109 C1y C    18.4800  -18.9000
            110 O2x O    19.6700  -19.6000
            111 C1a C    18.4800  -17.5000
            112 O1a O    16.1000  -21.6300
            113 C1a C    24.5000  -18.2000
            114 O1a O    26.8800  -15.4000
            115 C1a C    28.0700  -16.1700
            116 O1a O    28.0700  -20.3000
BOND        129
            1    57  58 2
            2    58  59 1
            3    58  60 1
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1
            10    2   8 1 #Up
            11    3   9 1
            12    3  10 1
            13    4  11 1
            14    6  12 1
            15    7  13 1
            16    7  14 1 #Up
            17    9  15 1
            18   10  16 1
            19   12  17 1
            20   12  18 2
            21   15  19 1
            22   15  20 1
            23   15  21 1 #Up
            24   17  22 1
            25   18  23 1
            26   19  24 1
            27   20  25 1
            28   23  26 2
            29   24  27 1
            30   27  28 1 #Up
            31   29  28 1 #Up
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   31  33 1
            36   32  34 1
            37   32  35 1 #Down
            38   33  36 1 #Up
            39   34  37 1 #Down
            40   38  37 1 #Down
            41   38  39 1
            42   38  40 1
            43   39  41 1
            44   40  42 1
            45   41  43 1
            46   41  44 1 #Up
            47   42  45 1 #Down
            48   43  46 1 #Up
            49   47  46 1 #Up
            50   47  48 1
            51   47  49 1
            52   48  50 1
            53   49  51 1
            54   50  52 1
            55   50  53 1 #Up
            56   51  54 1 #Down
            57   52  55 1 #Down
            58    6  11 1
            59    9  13 1
            60   16  19 1
            61   22  23 1
            62   25  27 1
            63   33  34 1
            64   42  43 1
            65   51  52 1
            66   55  56 1
            67   61  62 1
            68   61  75 1
            69   61  71 1
            70   61 116 1 #Up
            71   62  63 1
            72   62  72 1
            73   62 115 1 #Up
            74   75  74 1
            75   75  76 1
            76   71  70 1
            77   63  64 1
            78   72  73 1
            79   72 114 1 #Up
            80   74  79 1
            81   76  77 1
            82   64  65 1
            83   64  68 2
            84   79  78 1
            85   79  80 1
            86   79 113 1 #Up
            87   65  66 1
            88   68  67 1
            89   78  83 1
            90   80  81 1
            91   67  69 2
            92   83  82 1
            93   82  84 1 #Up
            94   85  84 1 #Up
            95   85  86 1
            96   85 110 1
            97   86  87 1
            98  110 109 1
            99   87  88 1
            100  87 112 1 #Down
            101 109 111 1 #Up
            102  88  89 1 #Down
            103  90  89 1 #Down
            104  90  91 1
            105  90 106 1
            106  91  92 1
            107 106 105 1
            108  92  93 1
            109  92 108 1 #Up
            110 105 107 1 #Down
            111  93  94 1 #Up
            112  95  94 1 #Up
            113  95  96 1
            114  95 102 1
            115  96  97 1
            116 102 101 1
            117  97  98 1
            118  97 104 1 #Up
            119 101 103 1 #Down
            120  98  99 1 #Down
            121  63  70 1
            122  74  73 1
            123  77  78 1
            124  66  67 1
            125  81  82 1
            126 109  88 1
            127 105  93 1
            128 101  98 1
            129  99 100 1


entry: D02588
name: --- - Montirelin
formula: C17H24N6O4S
kcf:
ATOM        28
            1   C8y C    24.5700  -14.7700
            2   C8x C    25.9700  -14.7700
            3   N5x N    26.3900  -13.4400
            4   C8x C    25.2700  -12.6000
            5   N4x N    24.1500  -13.4400
            6   C1x C    27.5800  -15.5400
            7   C1x C    28.0700  -16.8700
            8   C1y C    26.8800  -17.7100
            9   N1y N    25.7600  -16.8700
            10  C1x C    26.1800  -15.5400
            11  C5a C    24.5700  -17.5700
            12  C1c C    23.3800  -16.8700
            13  N1b N    22.1200  -17.5700
            14  C5a C    20.9300  -16.8700
            15  C1y C    19.7400  -17.5700
            16  N1x N    18.4800  -16.8700
            17  C5x C    17.2900  -17.5700
            18  C1y C    17.2900  -18.9700
            19  S2x S    18.4800  -19.6700
            20  C1x C    19.7400  -18.9700
            21  O5a O    20.9300  -15.4700
            22  C1b C    23.3800  -15.4700
            23  C5a C    26.8800  -19.1100
            24  O5a O    25.6900  -19.8100
            25  N1a N    28.1400  -19.8100
            26  O5a O    24.5700  -18.9700
            27  O5x O    16.1000  -16.8700
            28  C1a C    16.1000  -19.6700
BOND        30
            1    13  14 1
            2     3   4 2
            3    15  14 1 #Down
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  15 1
            15   10   6 1
            16   14  21 2
            17    5   1 1
            18   12  22 1 #Up
            19   22   1 1
            20    9  11 1
            21    8  23 1 #Up
            22   23  24 2
            23   11  12 1
            24   23  25 1
            25    1   2 2
            26   11  26 2
            27   12  13 1
            28   17  27 2
            29    2   3 1
            30   18  28 1 #Down


entry: D02589
name: --- - Cromoglicate lisetil
formula: C33H36N2O12
kcf:
ATOM        47
            1   C8y C    18.2700  -18.2000
            2   C8y C    18.2700  -19.6000
            3   C8y C    19.4600  -17.5000
            4   C8y C    17.0100  -17.4300
            5   O2x O    17.0100  -20.3000
            6   C8x C    19.4600  -20.3000
            7   O2a O    19.4600  -16.0300
            8   C8x C    20.6500  -18.2000
            9   C8x C    15.8200  -18.2000
            10  C8y C    15.8200  -19.6000
            11  C8x C    20.6500  -19.6000
            12  C1b C    20.9300  -16.0300
            13  C7a C    14.6300  -20.3000
            14  O7a O    13.3700  -19.6000
            15  C1b C    12.1800  -20.3000
            16  C1a C    10.9900  -19.6000
            17  O7a O    14.6300  -21.7000
            18  C1c C    21.5600  -14.8400
            19  O5x O    17.0100  -16.0300
            20  O2a O    23.6600  -16.0300
            21  C8y C    23.6600  -17.4300
            22  C8y C    24.8500  -18.1300
            23  C8x C    22.4700  -18.1300
            24  C8y C    24.8500  -19.5300
            25  C8y C    26.1100  -17.5000
            26  C8x C    22.4700  -19.5300
            27  O2x O    26.0400  -20.2300
            28  C8x C    23.6600  -20.2300
            29  C8x C    27.3000  -18.2000
            30  O5x O    26.1100  -16.1000
            31  C8y C    27.3000  -19.6000
            32  C7a C    28.4900  -20.3000
            33  O7a O    28.4900  -21.7000
            34  O7a O    29.6800  -19.6000
            35  C1b C    30.8700  -20.3000
            36  C1a C    32.1300  -19.6000
            37  C1b C    22.2600  -16.0300
            38  O7a O    21.5286  -13.4404
            39  C7a C    22.7480  -12.6992
            40  C1c C    23.9650  -13.3655
            41  O7a O    22.7156  -11.2704
            42  C1b C    25.1409  -12.6504
            43  C1b C    26.3687  -13.3224
            44  C1b C    27.5904  -12.5796
            45  C1b C    28.8188  -13.2521
            46  N1a N    23.9270  -14.7688
            47  N1a N    30.0404  -12.5096
BOND        50
            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    6  11 2
            11    8  11 1
            12    9  10 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
            19   12  18 1
            20    4  19 2
            21   27  31 1
            22   31  32 1
            23   32  33 2
            24   32  34 1
            25   26  28 2
            26   29  31 2
            27   34  35 1
            28   20  21 1
            29   35  36 1
            30   21  22 1
            31   20  37 1
            32   21  23 2
            33   22  24 2
            34   22  25 1
            35   23  26 1
            36   24  27 1
            37   24  28 1
            38   25  29 1
            39   25  30 2
            40   37  18 1
            41   18  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 2
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  46 1 #Down
            50   45  47 1


entry: D02590
name: --- - Israpafant (JAN)
formula: C28H29ClN4S
kcf:
ATOM        34
            1   C8y C    21.1695  -15.1607
            2   C8x C    21.1695  -13.7635
            3   C8x C    19.9819  -13.0649
            4   C8y C    18.7244  -13.7635
            5   C8x C    18.7244  -15.1607
            6   C8x C    19.9819  -15.8593
            7   N5x N    30.6703  -14.1830
            8   N5x N    30.0416  -12.9254
            9   C8y C    28.7143  -12.9252
            10  N4y N    28.2951  -14.2526
            11  C8x C    26.4789  -19.6317
            12  C8x C    26.4789  -21.0289
            13  C8x C    27.6665  -21.7275
            14  C8x C    28.8541  -21.0289
            15  C8y C    28.8541  -19.6317
            16  C8y C    27.6665  -18.9331
            17  C2y C    27.6664  -17.5359
            18  N2x N    29.1334  -17.5361
            19  C1y C    29.8320  -16.5579
            20  X   Cl   30.1116  -18.9331
            21  C8y C    26.8979  -16.5579
            22  C8y C    26.8979  -15.2306
            23  S2x S    25.6405  -14.7416
            24  C8y C    24.8021  -15.8593
            25  C8x C    25.5706  -16.9771
            26  C8y C    29.8320  -15.2306
            27  C1a C    27.8760  -11.8075
            28  C1b C    23.6145  -15.1607
            29  C1b C    22.3571  -15.8593
            30  C1b C    17.5368  -13.0649
            31  C1c C    16.3492  -13.7635
            32  C1a C    15.0917  -13.0649
            33  C1a C    16.3493  -15.1607
            34  C1a C    31.1593  -16.9771
BOND        38
            1    18  17 2
            2    18  19 1
            3    17  21 1
            4    19  26 1
            5    22  10 1
            6     7   8 1
            7    15  20 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   21  22 2
            14   22  23 1
            15   23  24 1
            16   24  25 2
            17   25  21 1
            18   16  11 1
            19    8   9 2
            20   16  17 1
            21   10  26 1
            22    7  26 2
            23    9  10 1
            24    9  27 1
            25   24  28 1
            26    1   2 2
            27   28  29 1
            28   29   1 1
            29    2   3 1
            30    4  30 1
            31    3   4 2
            32   30  31 1
            33    4   5 1
            34   31  32 1
            35    5   6 2
            36   31  33 1
            37    6   1 1
            38   19  34 1 #Up


entry: D02591
name: --- - Dexamethasone acefurate (USAN)
formula: C29H33FO8
activity: Steroid [topical]
kcf:
ATOM        38
            1   C2x C    18.2728  -16.5491
            2   C5x C    18.2728  -17.9064
            3   C2x C    19.4482  -18.5850
            4   C2y C    20.6236  -17.9064
            5   C1z C    20.6236  -16.5491
            6   C2x C    19.4482  -15.8705
            7   C1x C    21.7991  -18.5850
            8   C1x C    22.9744  -17.9064
            9   C1y C    22.9744  -16.5491
            10  C1z C    21.7991  -15.8705
            11  C1y C    24.1499  -15.8705
            12  C1z C    24.1499  -14.5132
            13  C1x C    22.9744  -13.8346
            14  C1y C    21.7991  -14.5132
            15  C1x C    26.5007  -15.8705
            16  C1y C    26.5007  -14.5132
            17  C1z C    25.3253  -13.8346
            18  C1a C    20.6236  -15.1918
            19  O1a O    20.6256  -13.8358
            20  C1a C    24.1499  -13.1560
            21  C1a C    27.6636  -13.8417
            22  C5a C    25.3253  -12.1381
            23  X   F    21.7991  -17.2277
            24  O7a O    27.0607  -12.7365
            25  O5x O    17.0975  -18.5850
            26  O5a O    26.5047  -11.4572
            27  C1b C    24.1538  -11.4617
            28  O7a O    22.9968  -12.1299
            29  C7a C    28.4607  -12.7365
            30  O7a O    29.1691  -13.9642
            31  C8y C    29.1663  -11.5142
            32  C8x C    30.5663  -11.5142
            33  C8x C    30.9989  -10.1827
            34  C8x C    29.8663   -9.3598
            35  O2x O    28.7337  -10.1827
            36  C7a C    21.8011  -11.4393
            37  C1a C    20.5786  -12.1452
            38  O7a O    21.8019  -10.0104
BOND        42
            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
            32   24  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   31  35 1
            40   28  36 1
            41   36  37 1
            42   36  38 2


entry: D02592
name: --- - Dexamethasone beloxil (USAN)
formula: C29H35FO5
remark: Therapeutic category: 2454
activity:
Anti-inflammatory used in the treatment of uveitis, iritis, keratitis, post-surgical inflammation, vernal keratoconjunctivitis, and giant papillary conjunctivitis

kcf:
ATOM        35
            1   C2x C    16.8028  -16.5491
            2   C5x C    16.8028  -17.9064
            3   C2x C    17.9782  -18.5850
            4   C2y C    19.1536  -17.9064
            5   C1z C    19.1536  -16.5491
            6   C2x C    17.9782  -15.8705
            7   C1x C    20.3291  -18.5850
            8   C1x C    21.5044  -17.9064
            9   C1y C    21.5044  -16.5491
            10  C1z C    20.3291  -15.8705
            11  C1y C    22.6799  -15.8705
            12  C1z C    22.6799  -14.5132
            13  C1x C    21.5044  -13.8346
            14  C1y C    20.3291  -14.5132
            15  C1x C    25.0307  -15.8705
            16  C1y C    25.0307  -14.5132
            17  C1z C    23.8553  -13.8346
            18  C1a C    19.1536  -15.1918
            19  O1a O    19.1556  -13.8358
            20  C1a C    22.6799  -13.1560
            21  C1a C    26.1936  -13.8417
            22  C5a C    23.8553  -11.0181
            23  X   F    20.3291  -17.2277
            24  O1a O    25.0307  -12.9465
            25  O5x O    15.6275  -18.5850
            26  O5a O    25.0347  -10.3372
            27  C1b C    22.6838  -10.3417
            28  O2a O    21.5268  -11.0099
            29  C1b C    20.3311  -10.3193
            30  C8y C    19.1086  -11.0252
            31  C8x C    17.9123  -10.3351
            32  C8x C    16.7001  -11.0355
            33  C8x C    16.7006  -12.4355
            34  C8x C    17.8969  -13.1256
            35  C8x C    19.1091  -12.4252
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    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
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1


entry: D02593
name: --- - Pantoprazole Sodium Hydrate (JAN) - Pantoprazole sodium (USAN) - Protonix (TN)
formula: (C16H14F2N3O4S. Na)2. 3H2O
remark: Therapeutic category: 2329
activity:
Treatment of various acid-related gastrointestinal diseases, including acute erosive esophagitishealing and maintenance, treatment of hypersecretory conditions, Zollinger-Ellison Syndrome (ZES), and eradication of Helicobactor pylori infection

kcf:
ATOM        57
            1   C8y C    25.1801  -20.3271
            2   C8y C    25.8877  -19.1164
            3   N5x N    23.8115  -20.0347
            4   C8x C    25.8760  -21.5437
            5   N5x N    24.9403  -18.0752 #-
            6   C8x C    27.2857  -19.1282
            7   C8y C    23.6652  -18.6367
            8   C8y C    27.2740  -21.5496
            9   C8x C    27.9760  -20.3388
            10  S4a S    22.4545  -17.9408
            11  O2a O    27.9700  -22.7603
            12  C1b C    21.2438  -18.6426
            13  O3c O    22.4545  -16.5428
            14  C1c C    29.3680  -22.7661
            15  C8y C    20.0330  -17.9408
            16  C8y C    18.8223  -18.6426
            17  N5x N    20.0330  -16.5428
            18  C8y C    17.6058  -17.9408
            19  O2a O    18.8223  -20.0405
            20  C8x C    18.8223  -15.8410
            21  C8x C    17.6058  -16.5428
            22  O2a O    16.3951  -18.6426
            23  C1a C    15.1843  -17.9408
            24  X   F    30.0628  -23.9809
            25  X   F    30.0727  -21.5572
            26  C1a C    17.6103  -20.7402
            27  O0  O    35.8271  -24.7034
            28  Z   Na   25.8300  -16.3100 #+
            29  C8y C    25.1801  -20.3271
            30  C8x C    25.8760  -21.5437
            31  C8y C    27.2740  -21.5496
            32  O2a O    27.9700  -22.7603
            33  C1c C    29.3680  -22.7661
            34  X   F    30.0628  -23.9809
            35  X   F    30.0727  -21.5572
            36  C8x C    27.9760  -20.3388
            37  C8x C    27.2857  -19.1282
            38  C8y C    25.8877  -19.1164
            39  N5x N    24.9403  -18.0752 #-
            40  C8y C    23.6652  -18.6367
            41  N5x N    23.8115  -20.0347
            42  S4a S    22.4545  -17.9408
            43  C1b C    21.2438  -18.6426
            44  C8y C    20.0330  -17.9408
            45  C8y C    18.8223  -18.6426
            46  C8y C    17.6058  -17.9408
            47  C8x C    17.6058  -16.5428
            48  C8x C    18.8223  -15.8410
            49  N5x N    20.0330  -16.5428
            50  O2a O    16.3951  -18.6426
            51  C1a C    15.1843  -17.9408
            52  O2a O    18.8223  -20.0405
            53  C1a C    17.6103  -20.7402
            54  O3c O    22.4545  -16.5428
            55  Z   Na   25.8300  -16.3100 #+
            56  O0  O    35.8271  -24.7034
            57  O0  O    35.8271  -24.7034
BOND        56
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     4   8 2
            6     6   9 2
            7     7  10 1
            8     8  11 1
            9    10  12 1
            10   10  13 2
            11   11  14 1
            12   12  15 1
            13   15  16 2
            14   15  17 1
            15   16  18 1
            16   16  19 1
            17   17  20 2
            18   18  21 2
            19   18  22 1
            20   22  23 1
            21    5   7 1
            22    8   9 1
            23   20  21 1
            24   14  24 1
            25    1   2 2
            26   14  25 1
            27    1   3 1
            28   19  26 1
            29   29  30 1
            30   38  39 1
            31   38  37 1
            32   41  40 2
            33   30  31 2
            34   37  36 2
            35   40  42 1
            36   31  32 1
            37   42  43 1
            38   42  54 2
            39   32  33 1
            40   43  44 1
            41   44  45 2
            42   44  49 1
            43   45  46 1
            44   45  52 1
            45   49  48 2
            46   46  47 2
            47   46  50 1
            48   50  51 1
            49   39  40 1
            50   31  36 1
            51   48  47 1
            52   33  34 1
            53   29  38 2
            54   33  35 1
            55   29  41 1
            56   52  53 1


entry: D02594
name: --- - Abecarnil
formula: C24H24N2O4
remark: Therapeutic category: 1129
kcf:
ATOM        30
            1   C8y C    19.4600  -15.2600
            2   C8x C    19.4600  -16.6600
            3   C8x C    20.6724  -17.3600
            4   C8y C    21.8849  -16.6600
            5   C8y C    21.8849  -15.2600
            6   C8x C    20.6724  -14.5600
            7   N4x N    23.2164  -17.0926
            8   C8y C    24.0393  -15.9600
            9   C8y C    23.2164  -14.8274
            10  C8x C    25.4316  -15.8137
            11  N5x N    26.0010  -14.5347
            12  C8y C    25.1781  -13.4021
            13  C8y C    23.7858  -13.5484
            14  C1b C    22.9827  -12.4433
            15  O2a O    21.5662  -12.5921
            16  C1a C    20.7450  -11.4617
            17  C7a C    25.7629  -12.0881
            18  O7a O    27.1499  -11.9422
            19  O7a O    24.9492  -10.9687
            20  C1c C    27.9897  -13.0976
            21  C1a C    29.3930  -12.9499
            22  C1a C    27.4251  -14.3665
            23  O2a O    18.2476  -14.5600
            24  C1b C    17.0521  -15.2504
            25  C8y C    15.8647  -14.5649
            26  C8x C    15.8646  -13.1602
            27  C8x C    14.6521  -12.4603
            28  C8x C    13.4397  -13.1605
            29  C8x C    13.4399  -14.5652
            30  C8x C    14.6524  -15.2651
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   12  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   20  22 1
            25    1  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1


entry: D02595
name: --- - Mephenesin - Tolserol (TN)
formula: C10H14O3
remark: Therapeutic category: 1229
kcf:
ATOM        13
            1   C8x C    16.5900  -16.5900
            2   C8x C    16.5900  -17.9900
            3   C8x C    17.8024  -18.6900
            4   C8x C    19.0149  -17.9900
            5   C8y C    19.0149  -16.5900
            6   C8y C    17.8024  -15.8900
            7   C1a C    17.8024  -14.4902
            8   O2a O    20.2524  -15.8900
            9   C1b C    21.4649  -16.5900
            10  C1c C    22.6773  -15.8900
            11  C1b C    23.8897  -16.5900
            12  O1a O    25.1022  -15.8900
            13  O1a O    22.6773  -14.4900
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1


entry: D02596
name: --- - Tocilizumab (genetical recombination) (JAN) - Tocilizumab (USAN) - Actemra (TN)
remark: Therapeutic category: 6399
activity:
Treatmet of Castelman's disease; Treatment of multiple myeloma; Treatment of systemic lupus erythematosus; Treatment of Crohs's disease; Treatment of rheumatoid arthritis; Treatment of systemic juvenile idiopathic arthritis


entry: D02599
name: --- - Orphenadrine hydrochloride - Disipal (TN)
formula: C18H23NO. HCl
remark: Therapeutic category: 1169
kcf:
ATOM        21
            1   C1c C    24.7829  -22.7857
            2   C8y C    25.9913  -23.4803
            3   C8y C    23.5744  -23.4920
            4   O2a O    24.7829  -21.3903
            5   C8y C    27.1938  -22.7740
            6   C8x C    25.9970  -24.8814
            7   C8x C    23.5744  -24.8931
            8   C8x C    22.3603  -22.7857
            9   C1b C    25.9913  -20.6898
            10  C8x C    28.4081  -23.4745
            11  C1a C    27.1880  -21.3670
            12  C8x C    27.2055  -25.5702
            13  C8x C    22.3603  -25.5936
            14  C8x C    21.1402  -23.4920
            15  C1b C    25.9913  -19.2946
            16  C8x C    28.4139  -24.8697
            17  C8x C    21.1402  -24.8931
            18  N1c N    27.1997  -18.5882
            19  C1a C    27.1997  -17.1930
            20  C1a C    28.5541  -18.9444
            21  X   Cl   30.5200  -21.3500
BOND        21
            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     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   12  16 2
            21   14  17 1


entry: D02600
name: --- - Demoxepam (USAN)
formula: C15H11ClN2O2
activity: Tranquilizer [minor]
kcf:
ATOM        20
            1   C2y C    33.0371  -19.4726
            2   C8y C    32.1948  -18.3628
            3   C8y C    32.5301  -17.0057
            4   N1x N    33.7914  -16.4274
            5   N2y N    34.4432  -19.4278 #+
            6   C5x C    35.0452  -17.0499
            7   C1x C    35.3318  -18.4189
            8   C8x C    31.5228  -16.0371
            9   C8x C    30.1805  -16.4252
            10  C8y C    29.8452  -17.7823
            11  C8x C    30.8525  -18.7506
            12  O5x O    36.0896  -16.1153
            13  X   Cl   28.4801  -18.1768
            14  C8y C    32.3153  -20.6725
            15  O0  O    35.1215  -20.7229 #-
            16  C8x C    30.9150  -20.6725
            17  C8x C    30.2148  -21.8852
            18  C8x C    30.9150  -23.0979
            19  C8x C    32.3153  -23.0979
            20  C8x C    33.0154  -21.8852
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    5  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2


entry: D02601
name: --- - Phenothiazine - Nemazine (TN)
formula: C12H9NS
kcf:
ATOM        14
            1   C8y C    16.5900  -16.8000
            2   C8y C    16.5900  -18.2000
            3   C8x C    17.8024  -18.9000
            4   C8x C    19.0149  -18.2000
            5   C8x C    19.0149  -16.8000
            6   C8x C    17.8024  -16.1000
            7   N1x N    15.3776  -16.1000
            8   C8y C    14.1651  -16.8000
            9   C8y C    14.1651  -18.2000
            10  S2x S    15.3776  -18.9000
            11  C8x C    12.9527  -16.1000
            12  C8x C    11.7403  -16.8000
            13  C8x C    11.7403  -18.2000
            14  C8x C    12.9527  -18.9000
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     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1


entry: D02602
name: --- - Fenethazine
formula: C16H18N2S
kcf:
ATOM        19
            1   C8y C    20.0200  -14.7700
            2   C8y C    20.0200  -16.1700
            3   C8x C    21.2324  -16.8700
            4   C8x C    22.4449  -16.1700
            5   C8x C    22.4449  -14.7700
            6   C8x C    21.2324  -14.0700
            7   N1y N    18.8076  -14.0700
            8   C8y C    17.5951  -14.7700
            9   C8y C    17.5951  -16.1700
            10  S2x S    18.8076  -16.8700
            11  C8x C    16.3827  -14.0700
            12  C8x C    15.1703  -14.7700
            13  C8x C    15.1703  -16.1700
            14  C8x C    16.3827  -16.8700
            15  C1b C    18.8076  -12.6700
            16  C1b C    20.0367  -11.9602
            17  N1c N    20.0365  -10.5701
            18  C1a C    18.8116   -9.8631
            19  C1a C    21.2365   -9.8770
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1


entry: D02603
name: --- - Diethazine hydrochloride
formula: C18H22N2S. HCl
kcf:
ATOM        22
            1   C8y C    22.4700  -19.4600
            2   C8y C    22.4700  -20.8600
            3   C8x C    23.6824  -21.5600
            4   C8x C    24.8949  -20.8600
            5   C8x C    24.8949  -19.4600
            6   C8x C    23.6824  -18.7600
            7   N1y N    21.2576  -18.7600
            8   C8y C    20.0451  -19.4600
            9   C8y C    20.0451  -20.8600
            10  S2x S    21.2576  -21.5600
            11  C8x C    18.8327  -18.7600
            12  C8x C    17.6203  -19.4600
            13  C8x C    17.6203  -20.8600
            14  C8x C    18.8327  -21.5600
            15  C1b C    21.2576  -17.3602
            16  C1b C    22.4868  -16.6503
            17  N1c N    22.4868  -15.2503
            18  C1b C    23.6824  -14.5600
            19  C1b C    21.2661  -14.5454
            20  C1a C    24.8779  -15.2504
            21  C1a C    20.0579  -15.2429
            22  X   Cl   29.9600  -18.9700
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   18  20 1
            23   19  21 1


entry: D02604
name: --- - Acepromazine maleate (USP)
formula: C19H22N2OS. C4H4O4
activity: Sedative [veterinary]
kcf:
ATOM        31
            1   C8y C    14.0700  -17.6400
            2   C8y C    14.0700  -19.0400
            3   C8x C    15.2824  -19.7400
            4   C8x C    16.4949  -19.0400
            5   C8y C    16.4949  -17.6400
            6   C8x C    15.2824  -16.9400
            7   N1y N    12.8576  -16.9400
            8   C8y C    11.6451  -17.6400
            9   C8y C    11.6451  -19.0400
            10  S2x S    12.8576  -19.7400
            11  C8x C    10.4327  -16.9400
            12  C8x C     9.2203  -17.6400
            13  C8x C     9.2203  -19.0400
            14  C8x C    10.4327  -19.7400
            15  C1b C    12.8576  -15.5402
            16  C1b C    14.0868  -14.8303
            17  C1b C    14.0868  -13.4303
            18  N1c N    15.2824  -12.7400
            19  C1a C    16.4779  -13.4304
            20  C1a C    15.2825  -11.3402
            21  C5a C    17.7260  -16.9290
            22  C1a C    18.9312  -17.6247
            23  O5a O    17.7257  -15.5401
            24  C2b C    25.4100  -16.5200
            25  C2b C    27.2300  -16.5200
            26  C6a C    24.7100  -17.7324
            27  C6a C    27.9300  -17.7324
            28  O6a O    23.3102  -17.7324
            29  O6a O    25.4004  -18.9279
            30  O6a O    29.3298  -17.7324
            31  O6a O    27.2396  -18.9279
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23    5  21 1
            24   21  22 1
            25   21  23 2
            26   24  25 2
            27   24  26 1
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 2
            32   27  31 1


entry: D02605
name: --- - Methoxypromazine maleate
formula: C18H22N2OS. C4H4O4
remark: Therapeutic category: 1172
kcf:
ATOM        30
            1   C8x C    10.5000  -17.9900
            2   C8x C    10.5000  -19.3900
            3   C8x C    11.7124  -20.0900
            4   C8y C    12.9249  -19.3900
            5   C8y C    12.9249  -17.9900
            6   C8x C    11.7124  -17.2900
            7   S2x S    14.1373  -20.0900
            8   C8y C    15.3497  -19.3900
            9   C8y C    15.3497  -17.9900
            10  N1y N    14.1373  -17.2900
            11  C8x C    16.5622  -20.0900
            12  C8x C    17.7746  -19.3900
            13  C8y C    17.7746  -17.9900
            14  C8x C    16.5622  -17.2900
            15  C1b C    14.1373  -15.8900
            16  C1b C    15.3518  -15.1888
            17  C1b C    15.3518  -13.7888
            18  N1c N    16.5473  -13.0984
            19  C1a C    17.7356  -13.7845
            20  C1a C    16.5474  -11.6903
            21  O2a O    18.9911  -17.2877
            22  C1a C    20.1886  -17.9792
            23  C2b C    25.8300  -16.0300
            24  C2b C    27.5800  -16.0300
            25  C6a C    25.1300  -17.2424
            26  C6a C    28.2800  -17.2424
            27  O6a O    29.6800  -17.2424
            28  O6a O    23.7300  -17.2424
            29  O6a O    25.8204  -18.4379
            30  O6a O    27.5896  -18.4379
BOND        31
            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 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   21  22 1
            25   23  24 2
            26   23  25 1
            27   24  26 1
            28   26  27 2
            29   25  28 1
            30   25  29 2
            31   26  30 1


entry: D02606
name: --- - Pipamazine
formula: C21H24ClN3OS
kcf:
ATOM        27
            1   C8x C    15.4000  -17.7100
            2   C8x C    15.4000  -19.1100
            3   C8x C    16.5900  -19.8100
            4   C8y C    17.8500  -19.1100
            5   C8y C    17.8500  -17.7100
            6   C8x C    16.5900  -17.0800
            7   S2x S    19.0400  -19.8100
            8   C8y C    20.2300  -19.1100
            9   C8y C    20.2300  -17.7100
            10  N1y N    19.0400  -17.0800
            11  C8x C    21.4200  -19.8100
            12  C8x C    22.6100  -19.1100
            13  C8y C    22.6100  -17.7100
            14  C8x C    21.4200  -17.0800
            15  C1b C    19.0400  -15.6800
            16  C1b C    20.2300  -14.9800
            17  C1b C    20.2300  -13.5800
            18  N1y N    21.4200  -12.8800
            19  X   Cl   23.8700  -17.0100
            20  C1x C    22.6381  -13.5701
            21  C1x C    23.7748  -12.8603
            22  C1y C    23.8334  -11.4603
            23  C1x C    22.6153  -10.7702
            24  C1x C    21.4086  -11.4800
            25  C5a C    25.0236  -10.7997
            26  N1a N    26.1906  -11.5000
            27  O5a O    24.9780   -9.3812
BOND        30
            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 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   18  24 1
            28   22  25 1
            29   25  26 1
            30   25  27 2


entry: D02607
name: --- - Mepazine acetate
formula: C19H22N2S. C2H4O2
kcf:
ATOM        26
            1   C8x C    14.3550  -17.5765
            2   C8x C    14.3550  -18.9770
            3   C8x C    15.5678  -19.6773
            4   C8y C    16.7807  -18.9770
            5   C8y C    16.7807  -17.5765
            6   C8x C    15.5678  -16.8763
            7   S2x S    17.9936  -19.6773
            8   C8y C    19.2064  -18.9770
            9   C8y C    19.2064  -17.5765
            10  N1y N    17.9936  -16.8763
            11  C8x C    20.4194  -19.6773
            12  C8x C    21.6322  -18.9770
            13  C8x C    21.6322  -17.5765
            14  C8x C    20.4194  -16.8763
            15  C1b C    17.9936  -15.4758
            16  C1y C    19.2085  -14.7743
            17  C1x C    20.4055  -15.4656
            18  N1y N    21.6184  -14.7654
            19  C1x C    21.6185  -13.3649
            20  C1x C    20.4216  -12.6738
            21  C1x C    19.2086  -13.3738
            22  C1a C    22.8499  -15.4767
            23  C6a C    28.7701  -17.9901
            24  O6a O    29.9825  -18.6901
            25  C1a C    27.5577  -18.6901
            26  O6a O    28.7701  -16.5901
BOND        28
            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 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   16  21 1
            25   18  22 1
            26   23  24 1
            27   23  25 1
            28   23  26 2


entry: D02608
name: --- - Perazine fendizoate (JAN)
formula: (C20H14O4)2. C20H25N3S
remark: Therapeutic category: 1172
kcf:
ATOM        72
            1   C8x C     9.1000  -18.4100
            2   C8x C     9.1000  -19.8100
            3   C8x C    10.3124  -20.5100
            4   C8y C    11.5249  -19.8100
            5   C8y C    11.5249  -18.4100
            6   C8x C    10.3124  -17.7100
            7   S2x S    12.7373  -20.5100
            8   C8y C    13.9497  -19.8100
            9   C8y C    13.9497  -18.4100
            10  N1y N    12.7373  -17.7100
            11  C8x C    15.1622  -20.5100
            12  C8x C    16.3746  -19.8100
            13  C8x C    16.3746  -18.4100
            14  C8x C    15.1622  -17.7100
            15  C1b C    12.7373  -16.3100
            16  C1b C    13.9518  -15.6088
            17  C1b C    13.9518  -14.2088
            18  N1y N    15.1473  -13.5184
            19  C1x C    16.3356  -14.2045
            20  C1x C    17.5480  -13.5045
            21  N1y N    17.5480  -12.1045
            22  C1x C    16.3597  -11.4184
            23  C1x C    15.1473  -12.1184
            24  C1a C    18.7744  -11.3962
            25  C8x C    22.1900  -18.4100
            26  C8x C    22.1900  -19.8100
            27  C8x C    23.4024  -20.5100
            28  C8x C    24.6149  -19.8100
            29  C8y C    24.6149  -18.4100
            30  C8y C    23.4024  -17.7100
            31  C6a C    23.4024  -16.3102
            32  O6a O    22.1732  -15.6003
            33  O6a O    24.5980  -15.6198
            34  C5a C    25.8460  -17.6990
            35  C8y C    27.0512  -18.3947
            36  O5a O    25.8457  -16.3101
            37  C8x C    27.0516  -19.8096
            38  C8x C    28.2642  -20.5093
            39  C8y C    29.4765  -19.8089
            40  C8y C    29.4760  -18.3939
            41  C8x C    28.2634  -17.6943
            42  C8y C    30.6768  -17.7003
            43  C8x C    31.8808  -18.3952
            44  C8x C    33.0932  -17.6951
            45  C8x C    33.0930  -16.2951
            46  C8x C    31.8889  -15.6001
            47  C8x C    30.6766  -16.3003
            48  O1a O    30.6847  -20.5060
            49  C8x C    22.1900  -18.4100
            50  C8x C    22.1900  -19.8100
            51  C8x C    23.4024  -20.5100
            52  C8x C    24.6149  -19.8100
            53  C8y C    24.6149  -18.4100
            54  C8y C    23.4024  -17.7100
            55  C6a C    23.4024  -16.3102
            56  O6a O    22.1732  -15.6003
            57  O6a O    24.5980  -15.6198
            58  C5a C    25.8460  -17.6990
            59  C8y C    27.0512  -18.3947
            60  C8x C    27.0516  -19.8096
            61  C8x C    28.2642  -20.5093
            62  C8y C    29.4765  -19.8089
            63  C8y C    29.4760  -18.3939
            64  C8x C    28.2634  -17.6943
            65  C8y C    30.6768  -17.7003
            66  C8x C    31.8808  -18.3952
            67  C8x C    33.0932  -17.6951
            68  C8x C    33.0930  -16.2951
            69  C8x C    31.8889  -15.6001
            70  C8x C    30.6766  -16.3003
            71  O1a O    30.6847  -20.5060
            72  O5a O    25.8457  -16.3101
BOND        79
            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 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   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   29  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   35  41 1
            46   40  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   39  48 1
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   49  54 2
            60   54  55 1
            61   55  56 1
            62   55  57 2
            63   53  58 1
            64   58  59 1
            65   58  72 2
            66   59  60 2
            67   60  61 1
            68   61  62 2
            69   62  63 1
            70   63  64 2
            71   59  64 1
            72   63  65 1
            73   65  66 2
            74   66  67 1
            75   67  68 2
            76   68  69 1
            77   69  70 2
            78   65  70 1
            79   62  71 1


entry: D02609
name: --- - Prochlorperazine edisylate (USP) - Compazine syrup (TN)
formula: C20H24ClN3S. C2H6O6S2
activity: Anti-emetic; Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        35
            1   C8x C    10.5000  -19.8100
            2   C8x C    10.5000  -21.2100
            3   C8x C    11.6900  -21.9100
            4   C8y C    12.9500  -21.2100
            5   C8y C    12.9500  -19.8100
            6   C8x C    11.6900  -19.1100
            7   S2x S    14.1400  -21.9100
            8   C8y C    15.3300  -21.2100
            9   C8y C    15.3300  -19.8100
            10  N1y N    14.1400  -19.1100
            11  C8x C    16.5900  -21.9100
            12  C8x C    17.7800  -21.2100
            13  C8y C    17.7800  -19.8100
            14  C8x C    16.5900  -19.1100
            15  C1b C    14.1400  -17.7100
            16  C1b C    15.3300  -17.0100
            17  C1b C    15.3300  -15.6100
            18  N1y N    16.5900  -14.9100
            19  C1x C    17.7800  -15.6100
            20  C1x C    18.9700  -14.9100
            21  N1y N    18.9700  -13.5100
            22  C1x C    17.7800  -12.8100
            23  C1x C    16.5900  -13.5100
            24  C1a C    20.1600  -12.8100
            25  X   Cl   18.9953  -19.1149
            26  O1d O    24.0800  -19.8100
            27  S4a S    25.2924  -19.1100
            28  C1b C    26.5049  -19.8100
            29  C1b C    27.7173  -19.1100
            30  S4a S    28.9297  -19.8100
            31  O1d O    30.1422  -19.1100
            32  O3c O    26.2824  -18.1201
            33  O3c O    24.3025  -18.1201
            34  O3c O    27.9398  -20.7999
            35  O3c O    29.9197  -20.7999
BOND        37
            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 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   13  25 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   27  32 2
            35   27  33 2
            36   30  34 2
            37   30  35 2


entry: D02610
name: --- - Thiethylperazine malate (JAN) - Torecan (TN)
formula: C22H29N3S2. (C4H6O5)2
activity: Anti-emetic
remark: Therapeutic category: 1172
kcf:
ATOM        45
            1   C8y C    12.5300  -18.4100
            2   N1y N    13.7900  -17.7100
            3   C8y C    12.5300  -19.8100
            4   C8x C    11.3400  -17.7100
            5   C8y C    14.9800  -18.4100
            6   S2x S    13.7900  -20.5100
            7   C8x C    11.3400  -20.5100
            8   C8x C    10.0800  -18.4100
            9   C8y C    14.9800  -19.8100
            10  C8x C    16.2400  -17.7100
            11  C8x C    10.0800  -19.8100
            12  C8x C    16.2400  -20.5100
            13  C8y C    17.5000  -18.4100
            14  C8x C    17.5000  -19.8100
            15  S2a S    18.7600  -17.7100
            16  C1b C    19.9500  -18.4100
            17  C1a C    21.1400  -17.7100
            18  C1b C    13.7900  -16.1700
            19  C1b C    14.9800  -15.5400
            20  C1b C    14.9800  -14.1400
            21  N1y N    16.1700  -13.4400
            22  C1x C    17.4300  -14.1400
            23  C1x C    18.6900  -13.4400
            24  N1y N    18.6900  -12.0400
            25  C1x C    17.4300  -11.3400
            26  C1x C    16.1700  -12.0400
            27  C1a C    19.8800  -11.3400
            28  O6a O    25.8300  -17.7800
            29  C6a C    27.0424  -18.4800
            30  C1c C    28.2549  -17.7800
            31  C1b C    29.4673  -18.4800
            32  C6a C    30.6797  -17.7800
            33  O6a O    31.8922  -18.4800
            34  O6a O    27.0424  -19.8798
            35  O6a O    30.6797  -16.3801
            36  O1a O    28.2549  -16.3802
            37  O6a O    25.8300  -17.7800
            38  C6a C    27.0424  -18.4800
            39  C1c C    28.2549  -17.7800
            40  C1b C    29.4673  -18.4800
            41  C6a C    30.6797  -17.7800
            42  O6a O    31.8922  -18.4800
            43  O6a O    30.6797  -16.3801
            44  O1a O    28.2549  -16.3802
            45  O6a O    27.0424  -19.8798
BOND        46
            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     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  34 2
            37   32  35 2
            38   30  36 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   38  45 2
            45   41  43 2
            46   39  44 1


entry: D02611
name: --- - Phenoperidine
formula: C23H29NO3
kcf:
ATOM        27
            1   C8x C    20.7900  -13.3700
            2   C8y C    20.7900  -14.7700
            3   C8x C    22.0024  -15.4700
            4   C8x C    23.2149  -14.7700
            5   C8x C    23.2149  -13.3700
            6   C8x C    22.0024  -12.6700
            7   C1z C    19.5776  -15.4700
            8   C1x C    18.3821  -14.7796
            9   C1x C    17.1696  -15.4795
            10  N1y N    17.1694  -16.8795
            11  C1x C    18.3649  -17.5699
            12  C1x C    19.5774  -16.8700
            13  C1b C    15.9376  -17.5700
            14  C1b C    14.7251  -16.8700
            15  C1c C    13.5127  -17.5700
            16  C8y C    12.3003  -16.8700
            17  C8x C    12.3003  -15.4701
            18  C8x C    11.0878  -14.7701
            19  C8x C     9.8754  -15.4701
            20  C8x C     9.8754  -16.8700
            21  C8x C    11.0878  -17.5700
            22  O1a O    13.5127  -18.9700
            23  C7a C    20.2776  -16.6824
            24  O7a O    21.6998  -16.6828
            25  O7a O    19.5929  -17.8683
            26  C1b C    22.3897  -17.8783
            27  C1a C    23.7997  -17.8788
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  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   15  22 1
            25    7  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1


entry: D02612
name: --- - Thiothixene hydrochloride (USP) - Thiothixene hydrochloride (TN)
formula: C23H29N3O2S2. 2HCl. 2H2O
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        34
            1   C8x C    12.6879  -20.4060
            2   C8x C    12.6879  -21.8087
            3   C8x C    13.9027  -22.5100
            4   C8y C    15.1175  -21.8087
            5   C8y C    15.1175  -20.4060
            6   C8x C    13.9027  -19.7046
            7   S2x S    16.3322  -22.5100
            8   C8y C    17.5470  -21.8087
            9   C8y C    17.5470  -20.4060
            10  C8y C    16.3322  -19.7046
            11  C8x C    18.7618  -22.5100
            12  C8x C    19.9765  -21.8087
            13  C8y C    19.9765  -20.4060
            14  C8x C    18.7618  -19.7046
            15  C2b C    16.3322  -18.3019
            16  C1b C    17.5491  -17.5994
            17  C1b C    17.5491  -16.1967
            18  N1y N    18.7469  -15.5050
            19  C1x C    19.9374  -16.1924
            20  C1x C    21.1522  -15.4910
            21  N1y N    21.1522  -14.0883
            22  C1x C    19.9616  -13.4009
            23  C1x C    18.7469  -14.1023
            24  C1a C    22.3809  -13.3787
            25  S4a S    21.1954  -19.7023
            26  N1c N    22.3952  -20.3952
            27  C1a C    23.5837  -19.7089
            28  C1a C    22.3953  -21.8084
            29  O3c O    22.1872  -18.7104
            30  O3c O    20.2035  -18.7104
            31  X   Cl   28.3993  -17.9546
            32  O0  O    28.9100  -20.6500
            33  X   Cl   28.3993  -17.9546
            34  O0  O    28.9100  -20.6500
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   26  27 1
            31   26  28 1
            32   25  29 2
            33   25  30 2


entry: D02613
name: --- - Clopenthixol (USAN)
formula: C22H25ClN2OS
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   C8x C    20.2152  -19.3044
            2   C8x C    20.2152  -20.7029
            3   C8x C    21.4263  -21.4021
            4   C8y C    22.6374  -20.7029
            5   C8y C    22.6374  -19.3044
            6   C8x C    21.4263  -18.6052
            7   S2x S    23.8485  -21.4021
            8   C8y C    25.0595  -20.7029
            9   C8y C    25.0595  -19.3044
            10  C8y C    23.8485  -18.6052
            11  C8x C    26.2707  -21.4021
            12  C8x C    27.4818  -20.7029
            13  C8y C    27.4818  -19.3044
            14  C8x C    26.2707  -18.6052
            15  C2b C    23.8485  -17.2067
            16  X   Cl   28.6969  -18.6030
            17  C1b C    23.8485  -15.8067
            18  C1b C    25.0711  -15.1007
            19  N1y N    26.2835  -15.8004
            20  C1x C    26.2842  -17.2196
            21  C1x C    27.4969  -17.9190
            22  N1y N    28.7090  -17.2185
            23  C1x C    28.7084  -15.7993
            24  C1x C    27.4956  -15.0999
            25  C1b C    29.9157  -17.9144
            26  C1b C    31.1060  -17.2263
            27  O1a O    32.2965  -17.9129
BOND        30
            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   13  16 1
            19   15  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   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1


entry: D02614
name: --- - Denopamine (JAN) - Kalgut (TN)
formula: C18H23NO4
remark: Therapeutic category: 2119
kcf:
ATOM        23
            1   C1a C     8.6800  -17.7800
            2   C1a C     8.6800  -19.1800
            3   O2a O     9.8924  -19.8800
            4   C8y C    11.1049  -19.1800
            5   C8y C    11.1049  -17.7800
            6   O2a O     9.8924  -17.0800
            7   C8x C    12.3173  -19.8800
            8   C8x C    13.5297  -19.1800
            9   C8y C    13.5297  -17.7800
            10  C8x C    12.3173  -17.0800
            11  C1b C    14.7273  -17.0885
            12  C1b C    15.9156  -17.7745
            13  N1b N    17.1064  -17.0869
            14  C1b C    18.2960  -17.7737
            15  C1c C    19.4861  -17.0865
            16  C8y C    20.6762  -17.7735
            17  O1a O    19.4862  -15.6802
            18  C8x C    20.6763  -19.1798
            19  C8x C    21.8888  -19.8796
            20  C8y C    23.1012  -19.1795
            21  C8x C    23.1010  -17.7733
            22  C8x C    21.8885  -17.0734
            23  O1a O    24.3130  -19.8791
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1 #Down
            18   16  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   16  22 1
            24   20  23 1


entry: D02615
name: --- - Chlorpromazine - promethazine mixt - Vegetamin (TN)
remark: Therapeutic category: 1179
comment:
Mixture of Chlorpromazine hydrochloride [DR:D00789], Promethazine hydrochloride [DR:D00480] and Phenobarbital [DR:D00506]


entry: D02616
name: --- - Pagoclone (USAN) - Bextra (TN)
formula: C23H22ClN3O2
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        29
            1   C8x C    13.5100  -17.6400
            2   C8x C    13.5100  -19.0400
            3   C8x C    14.7224  -19.7400
            4   C8y C    15.9349  -19.0400
            5   C8y C    15.9349  -17.6400
            6   C8x C    14.7224  -16.9400
            7   C1y C    17.2664  -19.4726
            8   N1y N    18.0893  -18.3400
            9   C5x C    17.2664  -17.2074
            10  O5x O    17.6975  -15.8806
            11  C8y C    19.4600  -18.3400
            12  C8x C    20.1600  -19.5524
            13  C8x C    21.5600  -19.5524
            14  C8y C    22.2600  -18.3400
            15  C8y C    21.5600  -17.1276
            16  N5x N    20.1600  -17.1276
            17  C8x C    23.6600  -18.3400
            18  C8x C    24.3600  -17.1276
            19  C8y C    23.6600  -15.9151
            20  N5x N    22.2600  -15.9151
            21  X   Cl   24.3710  -14.6840
            22  C1b C    17.9900  -20.6724
            23  C5a C    17.2900  -21.8849
            24  C1b C    17.9900  -23.0973
            25  C1b C    17.2900  -24.3097
            26  C1c C    17.9900  -25.5222
            27  O5a O    15.8902  -21.8849
            28  C1a C    19.3897  -25.5222
            29  C1a C    17.2778  -26.7553
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   19  21 1
            25    7  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   23  27 2
            31   26  28 1
            32   26  29 1


entry: D02617
name: --- - Ocinaplon (USAN)
formula: C17H11N5O
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        23
            1   C8x C    27.0900  -12.6000
            2   C8y C    27.0900  -14.0000
            3   N5x N    28.3024  -14.7000
            4   C8x C    29.5149  -14.0000
            5   C8x C    29.5149  -12.6000
            6   C8x C    28.3024  -11.9000
            7   C5a C    25.8776  -14.7000
            8   C8y C    24.6821  -14.0096
            9   O5a O    25.8775  -16.0998
            10  C8x C    24.5351  -12.6110
            11  N5x N    23.1595  -12.3186
            12  N4y N    22.4563  -13.5365
            13  C8y C    23.3973  -14.5816
            14  C8y C    21.0869  -13.8275
            15  C8x C    20.6542  -15.1590
            16  C8x C    21.5952  -16.2041
            17  N5x N    22.9647  -15.9131
            18  C8y C    20.1587  -12.7972
            19  C8x C    20.5875  -11.4769
            20  C8x C    19.6505  -10.4366
            21  N5x N    18.2811  -10.7280
            22  C8x C    17.8524  -12.0483
            23  C8x C    18.7894  -13.0885
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     2   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 1
            14    8  13 2
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   18  23 2


entry: D02618
name: --- - Butethal - Neonal (TN)
formula: C10H16N2O3
remark: Therapeutic category: 1125
kcf:
ATOM        15
            1   C1z C    21.8984  -16.3567
            2   C5x C    20.7027  -15.6742
            3   C5x C    21.8984  -17.7740
            4   C1b C    23.2866  -16.3508
            5   C1b C    21.8867  -14.9510
            6   N1x N    19.4777  -16.3567
            7   O5x O    20.7027  -14.2802
            8   N1x N    20.7027  -18.4740
            9   O5x O    23.1116  -18.4740
            10  C1b C    23.9807  -15.1376
            11  C1a C    23.0942  -14.2335
            12  C5x C    19.4777  -17.7740
            13  C1b C    25.3747  -15.1376
            14  O5x O    18.2586  -18.4740
            15  C1a C    26.0746  -13.9302
BOND        15
            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    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 1
            15    8  12 1


entry: D02619
name: --- - Carbromal - Adalin (TN)
formula: C7H13BrN2O2
remark: Therapeutic category: 1121
kcf:
ATOM        12
            1   C1d C    25.7202  -16.3111
            2   C5a C    26.9380  -15.6080
            3   N1b N    28.1559  -16.3111
            4   C5a C    29.3738  -15.6080
            5   N1a N    30.5917  -16.3111
            6   O5a O    29.4018  -14.2017
            7   O5a O    26.9407  -14.2017
            8   C1b C    24.4848  -15.5976
            9   C1a C    23.2784  -16.2939
            10  C1b C    25.7200  -17.7097
            11  C1a C    24.4851  -18.4228
            12  X   Br   25.7202  -14.9111
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     2   7 2
            7     1   8 1
            8     8   9 1
            9     1  10 1
            10   10  11 1
            11    1  12 1


entry: D02620
name: --- - Azaperone (USP) - Stresnil(TN)
formula: C19H22FN3O
activity: Antipsychotic
kcf:
ATOM        24
            1   C8x C    10.7100  -16.5900
            2   C8y C    10.7100  -17.9900
            3   C8x C    11.9224  -18.6900
            4   C8x C    13.1349  -17.9900
            5   C8y C    13.1349  -16.5900
            6   C8x C    11.9224  -15.8900
            7   C5a C    14.3724  -15.8900
            8   C1b C    15.5849  -16.5900
            9   C1b C    16.7973  -15.8900
            10  C1b C    18.0097  -16.5900
            11  N1y N    19.2222  -15.8900
            12  C1x C    20.4553  -16.6022
            13  C1x C    21.6679  -15.9024
            14  N1y N    21.6681  -14.5024
            15  C1x C    20.4350  -13.7902
            16  C1x C    19.2224  -14.4900
            17  C8y C    22.9099  -13.7856
            18  C8x C    24.1091  -14.4783
            19  C8x C    25.3217  -13.7785
            20  C8x C    25.3220  -12.3785
            21  C8x C    24.1227  -11.6858
            22  N5x N    22.9102  -12.3856
            23  O5a O    14.3786  -14.4903
            24  X   F     9.4976  -18.6900
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  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25    7  23 2
            26    2  24 1


entry: D02621
name: --- - Fluanisone
formula: C21H25FN2O2
kcf:
ATOM        26
            1   C8x C    13.1600  -16.1700
            2   C8y C    13.1600  -17.5700
            3   C8x C    14.3724  -18.2700
            4   C8x C    15.5849  -17.5700
            5   C8y C    15.5849  -16.1700
            6   C8x C    14.3724  -15.4700
            7   X   F    11.9476  -18.2700
            8   C5a C    16.8224  -15.4700
            9   C1b C    18.0349  -16.1700
            10  C1b C    19.2473  -15.4700
            11  C1b C    20.4597  -16.1700
            12  N1y N    21.6722  -15.4700
            13  C1x C    22.9053  -16.1822
            14  C1x C    24.1179  -15.4824
            15  N1y N    24.1181  -14.0824
            16  C1x C    22.8850  -13.3702
            17  C1x C    21.6724  -14.0700
            18  C8y C    25.3599  -13.3656
            19  C8x C    26.5591  -14.0583
            20  C8x C    27.7717  -13.3585
            21  C8x C    27.7720  -11.9585
            22  C8x C    26.5727  -11.2658
            23  C8y C    25.3602  -11.9656
            24  O2a O    24.1348  -11.2577
            25  C1a C    22.9284  -11.9538
            26  O5a O    16.8286  -14.0703
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     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  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   23  24 1
            27   24  25 1
            28    8  26 2


entry: D02622
name: --- - Pipamperone (USAN)
formula: C21H30FN3O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   C1z C    26.3900  -16.0300
            2   C1x C    25.2000  -15.3300
            3   C1x C    23.9400  -16.0300
            4   N1y N    23.9400  -17.4300
            5   C1x C    25.2000  -18.1300
            6   C1x C    26.3900  -17.4300
            7   C1b C    22.7500  -18.1300
            8   C1b C    21.5600  -17.4300
            9   C1b C    20.3000  -18.1300
            10  C5a C    19.1100  -17.4300
            11  C8y C    17.9200  -18.1300
            12  O5a O    19.1100  -16.0300
            13  C8x C    16.7300  -17.4300
            14  C8x C    15.4700  -18.1300
            15  C8y C    15.4700  -19.5300
            16  C8x C    16.7300  -20.2300
            17  C8x C    17.9200  -19.5300
            18  X   F    14.2800  -20.1600
            19  N1y N    27.5800  -15.3300
            20  C1x C    28.8400  -16.0300
            21  C1x C    30.0300  -15.3300
            22  C1x C    30.0300  -13.9300
            23  C1x C    28.8400  -13.2300
            24  C1x C    27.5800  -13.9300
            25  C5a C    27.0900  -17.2200
            26  N1a N    28.4900  -17.2200
            27  O5a O    26.3900  -18.4100
BOND        29
            1     6   1 1
            2     4   7 1
            3    11  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  11 1
            9    15  18 1
            10    7   8 1
            11    1  19 1
            12    8   9 1
            13    1   2 1
            14    9  10 1
            15    2   3 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  19 1
            22   10  11 1
            23    3   4 1
            24   10  12 2
            25    4   5 1
            26    5   6 1
            27   25  26 1
            28   25   1 1
            29   25  27 2


entry: D02623
name: --- - Moperone
formula: C22H26FNO2
remark: Therapeutic category: 1179
kcf:
ATOM        26
            1   C1b C    19.8100  -17.5700
            2   C1b C    21.0700  -16.8700
            3   C1b C    22.2600  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.3700
            12  C8x C    28.2100  -15.4700
            13  C8x C    28.2100  -12.6700
            14  C8x C    29.4000  -14.7700
            15  C8y C    29.4000  -13.4400
            16  C1a C    30.5900  -12.6700
            17  C5a C    18.6200  -16.8000
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.6200  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1700  -19.6700
            22  C8y C    14.9100  -18.9700
            23  C8x C    14.9100  -17.5700
            24  C8x C    16.1700  -16.8000
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0200  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1


entry: D02624
name: --- - Eszopiclone (USAN) - Estorra (TN)
formula: C17H17ClN6O3
activity: Treatment of insomnia
remark: Therapeutic category: 1129
kcf:
ATOM        27
            1   C8x C     7.1400  -13.1600
            2   C8x C     7.1400  -14.5600
            3   N5x N     8.3524  -15.2600
            4   C8y C     9.5649  -14.5600
            5   C8y C     9.5649  -13.1600
            6   N5x N     8.3524  -12.4600
            7   C1y C    10.8964  -14.9926
            8   N1y N    11.7193  -13.8600
            9   C5x C    10.8964  -12.7274
            10  C8y C    13.0900  -13.8600
            11  N5x N    13.7900  -15.0724
            12  C8x C    15.1900  -15.0724
            13  C8y C    15.8900  -13.8600
            14  C8x C    15.1900  -12.6476
            15  C8x C    13.7900  -12.6476
            16  O5x O    11.3275  -11.4006
            17  X   Cl   17.2900  -13.8600
            18  O7a O    10.8964  -16.3926
            19  C7a C    12.1208  -17.0998
            20  N1y N    12.1204  -18.4800
            21  O7a O    13.3334  -16.4001
            22  C1x C    10.9000  -19.1842
            23  C1x C    10.8997  -20.5842
            24  N1y N    12.1119  -21.2845
            25  C1x C    13.3323  -20.5803
            26  C1x C    13.3327  -19.1803
            27  C1a C    12.1116  -22.6800
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 2
            19   13  17 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23    7  18 1 #Up
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   24  27 1


entry: D02625
name: --- - Trifluperidol (USAN) - Triperidol (TN)
formula: C22H23F4NO2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   C8x C    10.8500  -17.1500
            2   C8y C    10.8500  -18.5500
            3   C8x C    12.0624  -19.2500
            4   C8x C    13.2749  -18.5500
            5   C8y C    13.2749  -17.1500
            6   C8x C    12.0624  -16.4500
            7   C5a C    14.5124  -16.4500
            8   C1b C    15.7249  -17.1500
            9   C1b C    16.9373  -16.4500
            10  C1b C    18.1497  -17.1500
            11  N1y N    19.3622  -16.4500
            12  C1x C    20.5953  -17.1622
            13  C1x C    21.8079  -16.4624
            14  C1z C    21.8081  -15.0624
            15  C1x C    20.5750  -14.3502
            16  C1x C    19.3624  -15.0500
            17  C8y C    23.0499  -14.3456
            18  C8x C    24.2491  -15.0383
            19  C8y C    25.4617  -14.3385
            20  C8x C    25.4620  -12.9385
            21  C8x C    24.2627  -12.2458
            22  C8x C    23.0502  -12.9456
            23  C1d C    26.6927  -15.0495
            24  X   F    27.9051  -15.7495
            25  X   F    27.3927  -13.8371
            26  X   F    25.9927  -16.2620
            27  O1a O    23.0205  -15.7624
            28  O5a O    14.5186  -15.0503
            29  X   F     9.6376  -19.2500
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
            29   14  27 1
            30    7  28 2
            31    2  29 1


entry: D02626
name: --- - Bromperidol decanoate (USAN)
formula: C31H41BrFNO3
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        37
            1   C1b C    21.9180  -16.5412
            2   C1b C    23.0946  -15.8490
            3   C1b C    24.2712  -16.5412
            4   N1y N    25.5170  -15.8490
            5   C1x C    25.5170  -14.4647
            6   C1x C    26.6937  -16.5412
            7   C1x C    26.6937  -13.7726
            8   C1x C    27.8704  -15.8490
            9   C1z C    27.8704  -14.4647
            10  C8y C    29.0469  -13.7726
            11  C8x C    29.0469  -12.3883
            12  C8x C    30.2236  -14.4647
            13  C8x C    30.2236  -11.6962
            14  C8x C    31.4002  -13.7726
            15  C8y C    31.4002  -12.3883
            16  X   Br   32.6461  -11.6962
            17  C5a C    20.6721  -15.8490
            18  C8y C    19.4955  -16.5412
            19  O5a O    20.6721  -14.3955
            20  C8x C    19.4955  -17.9254
            21  C8x C    18.2496  -18.6176
            22  C8y C    17.0729  -17.9254
            23  C8x C    17.0729  -16.5412
            24  C8x C    18.2496  -15.8490
            25  X   F    15.7579  -18.6176
            26  O7a O    29.0469  -15.1569
            27  C7a C    29.0469  -16.5412
            28  O7a O    27.8482  -17.2332
            29  C1b C    30.2457  -17.2332
            30  C1b C    31.5833  -16.5412
            31  C1a C    33.1287  -17.2332
            32  C1b C    30.2457  -17.2332
            33  C1b C    31.5833  -16.5412
            34  C1b C    30.2457  -17.2332
            35  C1b C    31.5833  -16.5412
            36  C1b C    30.2457  -17.2332
            37  C1b C    31.5833  -16.5412
BOND        39
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  31 1


entry: D02627
name: --- - Benperidol (USAN) - Anquil (TN)
formula: C22H24FN3O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C8x C    10.7100  -14.3500
            2   C8y C    10.7100  -15.7500
            3   C8x C    11.9224  -16.4500
            4   C8x C    13.1349  -15.7500
            5   C8y C    13.1349  -14.3500
            6   C8x C    11.9224  -13.6500
            7   X   F     9.4976  -16.4500
            8   C5a C    14.3724  -13.6500
            9   C1b C    15.5849  -14.3500
            10  C1b C    16.7973  -13.6500
            11  C1b C    18.0097  -14.3500
            12  N1y N    19.2222  -13.6500
            13  O5a O    14.3786  -12.2503
            14  C1x C    20.4553  -14.3622
            15  C1x C    21.6679  -13.6624
            16  C1y C    21.6681  -12.2624
            17  C1x C    20.4350  -11.5502
            18  C1x C    19.2224  -12.2500
            19  N4y N    22.9099  -11.5456
            20  C8y C    24.1737  -12.1086
            21  C8y C    25.0997  -11.0806
            22  N4x N    24.4082   -9.8822
            23  C8y C    23.0548  -10.1696
            24  O5x O    21.9911   -9.2115
            25  C8x C    24.6061  -13.4401
            26  C8x C    25.9755  -13.7315
            27  C8x C    26.9015  -12.7034
            28  C8x C    26.4691  -11.3719
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   23  24 2
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   21  28 1


entry: D02628
name: --- - Milenperone (USAN)
formula: C22H23ClFN3O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   C8x C     9.9400  -14.3500
            2   C8y C     9.9400  -15.7500
            3   C8x C    11.1524  -16.4500
            4   C8x C    12.3649  -15.7500
            5   C8y C    12.3649  -14.3500
            6   C8x C    11.1524  -13.6500
            7   X   F     8.7276  -16.4500
            8   C5a C    13.5960  -13.6390
            9   C1y C    14.8012  -14.3347
            10  O5a O    13.5957  -12.2501
            11  C1x C    14.8016  -15.7496
            12  C1x C    16.0142  -16.4493
            13  N1y N    17.2265  -15.7489
            14  C1x C    17.2260  -14.3339
            15  C1x C    16.0134  -13.6343
            16  C1b C    18.4324  -16.4500
            17  C1b C    19.6449  -15.7500
            18  C1b C    20.8573  -16.4500
            19  N4y N    22.0697  -15.7500
            20  C8y C    23.3322  -16.3122
            21  C8y C    24.2569  -15.2853
            22  N4x N    23.5661  -14.0884
            23  C8y C    22.2143  -14.3756
            24  C8x C    23.7647  -17.6437
            25  C8x C    25.1341  -17.9349
            26  C8y C    26.0589  -16.9079
            27  C8x C    25.6263  -15.5764
            28  O5x O    21.1478  -13.4153
            29  X   Cl   27.4162  -17.1969
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   23  28 2
            32   26  29 1


entry: D02629
name: --- - Fluspirilene (USAN) - Imap (TN)
formula: C29H31F2N3O
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        35
            1   C8x C     3.6400  -23.4500
            2   C8y C     3.6400  -24.8500
            3   C8x C     4.8524  -25.5500
            4   C8x C     6.0649  -24.8500
            5   C8y C     6.0649  -23.4500
            6   C8x C     4.8524  -22.7500
            7   C8x C     8.4897  -24.8500
            8   C8y C     8.4897  -23.4500
            9   C1c C     7.2773  -22.7500
            10  C8x C     9.7022  -25.5500
            11  C8y C    10.9146  -24.8500
            12  C8x C    10.9146  -23.4500
            13  C8x C     9.7022  -22.7500
            14  X   F     2.4276  -25.5500
            15  X   F    12.1311  -25.5523
            16  C1b C     7.2773  -21.3500
            17  C1b C     8.4918  -20.6488
            18  C1b C     9.6883  -21.3398
            19  N1y N    10.8751  -20.6546
            20  C1x C    12.0666  -21.3428
            21  C1x C    13.2791  -20.6429
            22  C1z C    13.2793  -19.2429
            23  C1x C    12.0878  -18.5548
            24  C1x C    10.8753  -19.2546
            25  N1y N    14.6072  -19.6866
            26  C1x C    15.4406  -18.5616
            27  N1x N    14.6282  -17.4214
            28  C5x C    13.2928  -17.8417
            29  O5x O    12.1766  -17.0146
            30  C8y C    14.6072  -21.0866
            31  C8x C    13.4190  -21.7725
            32  C8x C    13.4190  -23.1725
            33  C8x C    14.6314  -23.8726
            34  C8x C    15.8195  -23.1866
            35  C8x C    15.8196  -21.7866
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     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    2  14 1
            16   11  15 1
            17    9  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
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 1
            32   28  29 2
            33   25  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1


entry: D02630
name: --- - Penfluridol (USAN) - Semap (TN)
formula: C28H27ClF5NO
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        36
            1   C8x C    13.3000  -16.8700
            2   C8y C    13.3000  -18.2700
            3   C8x C    14.5124  -18.9700
            4   C8x C    15.7249  -18.2700
            5   C8y C    15.7249  -16.8700
            6   C8x C    14.5124  -16.1700
            7   C1c C    16.9624  -16.1700
            8   C1b C    18.1749  -16.8700
            9   C1b C    19.3873  -16.1700
            10  C1b C    20.5997  -16.8700
            11  N1y N    21.8122  -16.1700
            12  C8y C    16.9686  -14.7703
            13  X   F    12.0876  -18.9700
            14  C8x C    18.2325  -14.0877
            15  C8x C    18.1684  -12.6877
            16  C8y C    16.9590  -11.9826
            17  C8x C    15.7651  -12.6652
            18  C8x C    15.7592  -14.0652
            19  C1x C    23.0453  -16.8822
            20  C1x C    24.2579  -16.1824
            21  C1z C    24.2581  -14.7824
            22  C1x C    23.0250  -14.0702
            23  C1x C    21.8124  -14.7700
            24  C8y C    25.4999  -14.0656
            25  C8x C    26.6991  -14.7583
            26  C8y C    27.9117  -14.0585
            27  C8y C    27.9120  -12.6585
            28  C8x C    26.7127  -11.9658
            29  C8x C    25.5002  -12.6656
            30  C1d C    29.1427  -14.7695
            31  X   F    30.3551  -15.4695
            32  X   F    29.8427  -13.5571
            33  X   F    28.4427  -15.9820
            34  X   Cl   29.1329  -11.9537
            35  O1a O    25.4705  -15.4824
            36  X   F    16.9651  -10.5702
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13    2  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   11  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   26  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
            37   27  34 1
            38   21  35 1
            39   16  36 1


entry: D02631
name: --- - Dilazep dihydrochloride (JP15) - Dilazep dihydrochloride monohydrate - Irutep (TN)
formula: C31H44N2O10. 2HCl. H2O
remark: Therapeutic category: 2171
kcf:
ATOM        46
            1   N1y N    23.4500  -14.3500
            2   C1x C    23.8700  -12.9500
            3   C1x C    25.0600  -12.3900
            4   C1x C    24.4300  -15.4000
            5   C1x C    26.3200  -12.8800
            6   C1x C    25.8300  -15.4000
            7   N1y N    26.6700  -14.3500
            8   C8y C    13.7900  -15.7500
            9   C8y C    13.7900  -14.3500
            10  C8x C    14.9800  -13.6500
            11  C8y C    16.1700  -14.3500
            12  C8x C    16.1700  -15.7500
            13  C8y C    14.9800  -16.4500
            14  O2a O    14.9800  -17.8500
            15  C1a C    13.7900  -18.5500
            16  O2a O    12.5300  -16.4500
            17  C1a C    11.3400  -15.7500
            18  O2a O    12.5300  -13.6500
            19  C1a C    12.5300  -12.2500
            20  C7a C    17.4300  -13.6500
            21  O7a O    18.6200  -14.3500
            22  C1b C    19.8100  -13.6500
            23  C1b C    21.0700  -14.3500
            24  C1b C    22.2600  -13.6500
            25  O7a O    17.4300  -12.2500
            26  C1b C    27.8600  -13.6500
            27  C1b C    29.0500  -14.3500
            28  C1b C    30.3100  -13.6500
            29  O7a O    31.5000  -14.3500
            30  C7a C    32.6900  -13.6500
            31  C8y C    33.8800  -14.2800
            32  O7a O    32.6900  -12.2500
            33  C8x C    33.8800  -15.7500
            34  C8y C    35.0700  -16.4500
            35  C8y C    36.3300  -15.7500
            36  C8y C    36.3300  -14.2800
            37  C8x C    35.0700  -13.5800
            38  O2a O    35.0700  -17.8500
            39  C1a C    36.3300  -18.5500
            40  O2a O    37.5200  -16.4500
            41  C1a C    38.7100  -15.7500
            42  O2a O    37.5200  -13.5800
            43  C1a C    37.5200  -12.2500
            44  X   Cl   24.2900  -17.6400
            45  O0  O    29.0500  -17.7800
            46  X   Cl   24.2900  -17.6400
BOND        45
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   8 1
            14   13  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 1
            20   11  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 2
            26   24   1 1
            27    7  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   34  38 1
            41   38  39 1
            42   35  40 1
            43   40  41 1
            44   36  42 1
            45   42  43 1


entry: D02632
name: --- - Indisetron hydrochloride (JAN) - Sinseron (TN)
formula: C17H23N5O. 2HCl
remark: Therapeutic category: 2391
kcf:
ATOM        25
            1   X   Cl   25.7529  -13.4385
            2   N1b N    17.0779  -16.3074
            3   C1y C    16.0377  -15.6833
            4   C1x C    15.0668  -14.2269
            5   C1x C    15.0668  -15.1978
            6   C1y C    13.6105  -14.2269
            7   C1y C    13.5411  -15.1978
            8   N1y N    12.7783  -13.2560
            9   C1x C    12.6395  -14.7817
            10  C1x C    12.0848  -15.8219
            11  C1a C    12.7783  -11.9383
            12  C5a C    18.5343  -16.3074
            13  C8y C    19.2278  -15.1285
            14  O5a O    19.2278  -17.5557
            15  C8y C    20.6148  -15.0591
            16  C8y C    20.8922  -13.6721
            17  N4x N    19.7132  -12.9786
            18  N5x N    18.6730  -13.8801
            19  C8x C    21.5857  -15.9607
            20  C8x C    22.9727  -15.5445
            21  C8x C    23.2502  -14.2269
            22  C8x C    22.2099  -13.2560
            23  N1y N    11.3912  -14.6208
            24  C1a C    10.4017  -13.6312
            25  X   Cl   25.7467  -14.5737
BOND        26
            1     3   5 1
            2     4   6 1
            3     5   7 1
            4     6   8 1
            5     6   9 1
            6     7  10 1
            7     7   8 1
            8     3   2 1
            9     3   4 1
            10    8  11 1
            11    2  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 2
            19   15  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   16  22 2
            24   10  23 1
            25    9  23 1
            26   23  24 1


entry: D02633
name: --- - Lomerizine hydrochloride (JAN) - Terranas (TN)
formula: C27H30F2N2O3. 2HCl
remark: Therapeutic category: 2190
kcf:
ATOM        36
            1   C8x C    11.9700  -17.2900
            2   C8y C    11.9700  -18.6900
            3   C8x C    13.1824  -19.3900
            4   C8x C    14.3949  -18.6900
            5   C8y C    14.3949  -17.2900
            6   C8x C    13.1824  -16.5900
            7   C1c C    15.6324  -16.5900
            8   N1y N    16.8449  -17.2900
            9   C8y C    15.6386  -15.1903
            10  C1x C    16.8449  -18.6898
            11  C1x C    18.0573  -19.3898
            12  N1y N    19.2697  -18.6898
            13  C1x C    19.2697  -17.2900
            14  C1x C    18.0573  -16.5900
            15  C1b C    20.4624  -19.3900
            16  C8y C    21.6749  -18.6900
            17  C8y C    22.9060  -19.4010
            18  C8y C    24.1185  -18.7012
            19  C8y C    24.1187  -17.3012
            20  C8x C    22.8876  -16.5902
            21  C8x C    21.6751  -17.2900
            22  O2a O    25.3595  -16.5849
            23  C8x C    16.9025  -14.5077
            24  C8x C    16.8385  -13.1078
            25  C8y C    15.6290  -12.4026
            26  C8x C    14.4351  -13.0852
            27  C8x C    14.4291  -14.4852
            28  X   F    15.6352  -10.9902
            29  X   F    10.7576  -19.3900
            30  O2a O    25.3492  -19.4124
            31  O2a O    22.9057  -20.7899
            32  C1a C    24.1062  -21.4834
            33  C1a C    26.5646  -18.7115
            34  C1a C    25.3595  -15.1849
            35  X   Cl   32.2000  -17.9900
            36  X   Cl   32.2000  -17.9900
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     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   12  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    9  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    9  27 1
            31   25  28 1
            32    2  29 1
            33   18  30 1
            34   17  31 1
            35   31  32 1
            36   30  33 1
            37   22  34 1


entry: D02634
name: --- - Alentemol hydrobromide (USAN)
formula: C19H25NO. HBr
activity: Antipsychotic; Dopamine agonist
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C8x C    17.9900  -19.3200
            2   C8x C    17.9900  -20.7200
            3   C8x C    19.2024  -21.4200
            4   C8y C    20.4149  -20.7200
            5   C8y C    20.4149  -19.3200
            6   C8y C    19.2024  -18.6200
            7   C8x C    21.6273  -21.4200
            8   C8y C    22.8397  -20.7200
            9   C8x C    22.8397  -19.3200
            10  C8y C    21.6273  -18.6200
            11  C1x C    21.6273  -17.2200
            12  C1y C    20.4148  -16.5200
            13  C1x C    19.2024  -17.2200
            14  O1a O    24.0373  -21.4115
            15  N1c N    20.4148  -15.1202
            16  C1b C    19.2213  -14.4310
            17  C1b C    21.6461  -14.4092
            18  C1b C    22.8511  -15.1048
            19  C1a C    24.0336  -14.4220
            20  C1b C    18.0351  -15.1157
            21  C1a C    16.8433  -14.4274
            22  X   Br   29.6800  -18.5500
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    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    6  13 1
            16    8  14 1
            17   12  15 1
            18   15  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   16  20 1
            23   20  21 1


entry: D02635
name: --- - Alpertine (USAN)
formula: C25H31N3O4
activity: Antipsychotic
kcf:
ATOM        32
            1   C8y C    20.5100  -15.2600
            2   C8y C    20.5100  -16.6600
            3   C8x C    21.7224  -17.3600
            4   C8y C    22.9349  -16.6600
            5   C8y C    22.9349  -15.2600
            6   C8x C    21.7224  -14.5600
            7   N4x N    24.1473  -17.3600
            8   C8y C    25.3597  -16.6600
            9   C8y C    25.3597  -15.2600
            10  C7a C    26.5573  -17.3515
            11  O7a O    27.7456  -16.6655
            12  C1b C    26.5524  -14.5600
            13  C1b C    27.7649  -15.2600
            14  N1y N    28.9773  -14.5600
            15  C1x C    30.1918  -15.2612
            16  C1x C    31.4042  -14.5612
            17  N1y N    31.4042  -13.1612
            18  C1x C    30.1897  -12.4600
            19  C1x C    28.9773  -13.1600
            20  C8y C    32.6363  -12.4496
            21  C8x C    33.8410  -13.1450
            22  C8x C    35.0534  -12.4449
            23  C8x C    35.0533  -11.0449
            24  C8x C    33.8487  -10.3495
            25  C8x C    32.6363  -11.0496
            26  O2a O    19.2976  -14.5600
            27  O2a O    19.2976  -17.3600
            28  C1a C    18.1021  -16.6696
            29  C1a C    18.1021  -15.2504
            30  O7a O    26.5574  -18.7597
            31  C1b C    28.9364  -17.3531
            32  C1a C    30.1260  -16.6663
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29    1  26 1
            30    2  27 1
            31   27  28 1
            32   26  29 1
            33   10  30 2
            34   11  31 1
            35   31  32 1


entry: D02636
name: --- - Batelapine maleate (USAN)
formula: C16H22N6. C4H4O4
activity: Antipsychotic
kcf:
ATOM        30
            1   O6a O    11.8730  -18.4172
            2   C6a C    13.2456  -18.4172
            3   O6a O    13.9318  -19.6058
            4   C2b C    13.9318  -17.2285
            5   C2b C    15.5789  -17.2285
            6   C6a C    16.2748  -18.4335
            7   O6a O    17.6377  -18.4332
            8   O6a O    15.5933  -19.6140
            9   C2y C    10.1896  -16.2097
            10  N1y N     9.3386  -15.0752
            11  C2y C     9.6932  -13.7278
            12  C1x C    10.9696  -13.0896
            13  N2x N    11.6078  -16.2097
            14  C8y C    12.1751  -13.7278
            15  C8y C    12.4587  -15.1461
            16  N2x N     8.5213  -12.9743
            17  C1y C     7.4425  -13.8559
            18  N2x N     7.9476  -15.0834
            19  C1a C     6.1163  -13.3535
            20  N1y N     9.5574  -17.4733
            21  C1x C     8.1574  -17.4733
            22  C1x C     7.4574  -18.6857
            23  N1y N     8.1574  -19.8981
            24  C1x C     9.5574  -19.8981
            25  C1x C    10.2574  -18.6857
            26  C1a C     7.4738  -21.0829
            27  C8x C    13.7849  -15.5947
            28  C8x C    14.8365  -14.6705
            29  C8x C    14.5529  -13.2523
            30  C8x C    13.2267  -12.8037
BOND        32
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 1
            18   10  18 2
            19   17  19 1
            20    9  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
            28   15  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   14  30 2


entry: D02637
name: --- - Benzindopyrine hydrochloride (USAN)
formula: C22H21N2. Cl
activity: Antipsychotic
kcf:
ATOM        25
            1   C8x C    14.7700  -15.1900
            2   C8x C    14.7700  -16.5900
            3   C8x C    15.9824  -17.2900
            4   C8y C    17.1949  -16.5900
            5   C8y C    17.1949  -15.1900
            6   C8x C    15.9824  -14.4900
            7   N5y N    18.4073  -17.2900 #+
            8   C8x C    19.6198  -16.5900
            9   C8y C    19.6198  -15.1900
            10  C1b C    18.4073  -18.6900
            11  C8y C    19.6218  -19.3912
            12  C1b C    20.8124  -14.4900
            13  C1b C    22.0249  -15.1900
            14  C8y C    23.2373  -14.4900
            15  C8x C    24.4518  -15.1912
            16  C8x C    25.6642  -14.4912
            17  N5x N    25.6642  -13.0912
            18  C8x C    24.4497  -12.3900
            19  C8x C    23.2373  -13.0900
            20  C8x C    19.6217  -20.7898
            21  C8x C    20.8342  -21.4899
            22  C8x C    22.0466  -20.7899
            23  C8x C    22.0466  -19.3912
            24  C8x C    20.8342  -18.6912
            25  X   Cl   16.6600  -18.9000 #-
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    5   9 1
            11    7  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   11  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   11  24 1


entry: D02638
name: --- - Brofoxine (USAN)
formula: C10H10BrNO2
activity: Antipsychotic
kcf:
ATOM        14
            1   C8x C    12.2500  -17.2900
            2   C8y C    12.2500  -18.6900
            3   C8x C    13.4624  -19.3900
            4   C8y C    14.6749  -18.6900
            5   C8y C    14.6749  -17.2900
            6   C8x C    13.4624  -16.5900
            7   C1z C    15.8873  -19.3900
            8   O7x O    17.0997  -18.6900
            9   C7x C    17.0997  -17.2900
            10  N1x N    15.8873  -16.5900
            11  O7x O    18.2973  -16.5985
            12  C1a C    14.8974  -20.3799
            13  C1a C    16.8773  -20.3799
            14  X   Br   11.0376  -19.3900
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    7  13 1
            15    2  14 1


entry: D02639
name: --- - Buramate (USAN)
formula: C10H13NO3
activity: Anticonvulsant; Antipsychotic
kcf:
ATOM        14
            1   C8x C    14.0000  -16.4500
            2   C8x C    14.0000  -15.0500
            3   C8x C    15.1900  -14.3500
            4   C8x C    16.4500  -15.0500
            5   C8y C    16.4500  -16.4500
            6   C8x C    15.1900  -17.1500
            7   C1b C    17.6400  -17.1500
            8   N1b N    18.9000  -16.4500
            9   C7a C    20.0900  -17.1500
            10  O7a O    21.2800  -16.4500
            11  C1b C    22.5400  -17.1500
            12  C1b C    23.7300  -16.4500
            13  O1a O    24.9200  -17.1500
            14  O7a O    20.0900  -18.5500
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2


entry: D02640
name: --- - Indiplon (USAN)
formula: C20H16N4O2S
activity: Sedative/hypnotic (GABA A agonist)
remark: Therapeutic category: 1129
kcf:
ATOM        27
            1   N4y N    22.4046  -18.4017
            2   C8y C    21.2209  -17.6903
            3   C8y C    22.4046  -19.7603
            4   N5x N    23.7340  -17.9410
            5   C8y C    21.2209  -16.3142
            6   C8x C    20.0140  -18.4017
            7   C8y C    23.7340  -20.2032
            8   N5x N    21.2209  -20.4774
            9   C8x C    24.5386  -19.0839
            10  C8x C    22.4046  -15.6088
            11  C8x C    19.9440  -15.6088
            12  C8x C    20.0140  -19.7603
            13  C5a C    24.2119  -21.5268
            14  C8y C    22.4046  -14.1802
            15  C8x C    19.9848  -14.2385
            16  C8y C    25.7571  -21.8125
            17  N1c N    23.6232  -13.4747
            18  C8x C    21.2209  -13.5271
            19  C5a C    23.5882  -12.1104
            20  C1a C    24.8243  -14.1394
            21  C1a C    24.7718  -11.3874
            22  O5a O    22.3637  -11.4399
            23  O5a O    23.3270  -22.5697
            24  C8x C    26.3714  -23.0981
            25  C8x C    27.7840  -22.9111
            26  C8x C    28.0426  -21.5099
            27  S2x S    26.7900  -20.8309
BOND        30
            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 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23    8  12 2
            24   15  18 2
            25   13  23 2
            26   16  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   16  27 1


entry: D02641
name: --- - Butaclamol hydrochloride (USAN)
formula: C25H31NO. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C1x C    38.1323  -20.2909
            2   C8y C    37.2912  -19.1826
            3   C8y C    37.6260  -17.8274
            4   C1y C    38.8856  -17.2500
            5   C1x C    39.5365  -20.3161
            6   C8y C    40.1377  -17.8716
            7   C8y C    40.4239  -19.2387
            8   C8x C    36.6201  -16.8602
            9   C8x C    35.2797  -17.2478
            10  C8x C    34.9449  -18.6030
            11  C8x C    35.9508  -19.5700
            12  C8x C    41.7535  -19.6753
            13  C8x C    42.7965  -18.7420
            14  C8x C    42.5104  -17.3749
            15  C8y C    41.1806  -16.9383
            16  C1x C    38.9070  -15.8169
            17  N1y N    40.0665  -15.1313
            18  C1y C    41.1790  -15.8260
            19  C1x C    42.4149  -15.1683
            20  C1z C    42.3933  -13.7691
            21  C1x C    41.2108  -13.0745
            22  C1x C    40.0449  -13.7322
            23  C1d C    42.8433  -12.6379
            24  O1a O    43.6418  -14.4735
            25  C1a C    43.5433  -11.4255
            26  C1a C    41.5935  -12.0327
            27  C1a C    44.1130  -13.2527
            28  X   Cl   44.9400  -16.5900
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 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    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  15 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   17  22 1
            27   20  23 1 #Down
            28   20  24 1 #Up
            29   23  25 1
            30   23  26 1
            31   23  27 1


entry: D02642
name: --- - Butaperazine (USAN)
formula: C24H31N3OS
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        29
            1   C8y C    14.1400  -18.2000
            2   C8y C    14.1400  -16.8000
            3   C8x C    12.9276  -16.1000
            4   C8x C    11.7151  -16.8000
            5   C8x C    11.7151  -18.2000
            6   C8x C    12.9276  -18.9000
            7   S2x S    15.3524  -18.9000
            8   C8y C    16.5649  -18.2000
            9   C8y C    16.5649  -16.8000
            10  N1y N    15.3524  -16.1000
            11  C8x C    17.7773  -18.9000
            12  C8x C    18.9897  -18.2000
            13  C8y C    18.9897  -16.8000
            14  C8x C    17.7773  -16.1000
            15  C1b C    15.3524  -14.7002
            16  C1b C    16.5480  -14.0098
            17  C1b C    16.5482  -12.6003
            18  N1y N    17.7395  -11.9124
            19  C1x C    18.9244  -12.5965
            20  C1x C    20.1369  -11.8965
            21  N1y N    20.1369  -10.4965
            22  C1x C    18.9520   -9.8124
            23  C1x C    17.7395  -10.5124
            24  C1a C    21.3650   -9.7873
            25  C5a C    20.1824  -16.1000
            26  C1b C    21.3949  -16.8000
            27  C1b C    22.6073  -16.1000
            28  C1a C    23.8197  -16.8000
            29  O5a O    20.1774  -14.7001
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  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 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   13  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   25  29 2


entry: D02643
name: --- - Butaperazine maleate (USAN)
formula: C24H31N3OS. (C4H4O4)2
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        45
            1   C8y C    16.1700  -20.2300
            2   C8y C    16.1700  -18.8300
            3   C8x C    14.9800  -18.0600
            4   C8x C    13.7900  -18.8300
            5   C8x C    13.7900  -20.2300
            6   C8x C    14.9800  -20.9300
            7   S2x S    17.4300  -20.9300
            8   C8y C    18.6200  -20.2300
            9   C8y C    18.6200  -18.8300
            10  N1y N    17.4300  -18.0600
            11  C8x C    19.8800  -20.9300
            12  C8x C    21.0700  -20.2300
            13  C8y C    21.0700  -18.8300
            14  C8x C    19.8800  -18.0600
            15  C1b C    17.4300  -16.6600
            16  C1b C    18.6200  -16.0300
            17  C1b C    18.6200  -14.5600
            18  N1y N    19.8100  -13.9300
            19  C1x C    21.0000  -14.5600
            20  C1x C    22.1900  -13.8600
            21  N1y N    22.1900  -12.4600
            22  C1x C    21.0000  -11.7600
            23  C1x C    19.8100  -12.5300
            24  C1a C    23.4500  -11.7600
            25  C5a C    22.2600  -18.0600
            26  C1b C    23.4500  -18.8300
            27  C1b C    24.7100  -18.0600
            28  C1a C    25.9000  -18.8300
            29  O5a O    22.2600  -16.6600
            30  C2b C    32.2000  -17.2900
            31  C2b C    33.9500  -17.2900
            32  C6a C    34.6500  -18.5024
            33  C6a C    31.5000  -18.5024
            34  O6a O    30.1002  -18.5024
            35  O6a O    36.0498  -18.5024
            36  O6a O    33.9596  -19.6979
            37  O6a O    32.1904  -19.6979
            38  C2b C    32.2000  -17.2900
            39  C2b C    33.9500  -17.2900
            40  C6a C    34.6500  -18.5024
            41  O6a O    36.0498  -18.5024
            42  O6a O    33.9596  -19.6979
            43  C6a C    31.5000  -18.5024
            44  O6a O    30.1002  -18.5024
            45  O6a O    32.1904  -19.6979
BOND        46
            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 2
            10    9  10 1
            11    2  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 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   13  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   25  29 2
            33   30  31 2
            34   31  32 1
            35   30  33 1
            36   33  34 1
            37   32  35 2
            38   32  36 1
            39   33  37 2
            40   38  39 2
            41   39  40 1
            42   38  43 1
            43   43  44 1
            44   40  41 2
            45   40  42 1
            46   43  45 2


entry: D02644
name: --- - Carphenazine maleate (USAN) - Proketazine (TN)
formula: C24H31N3O2S. (C4H4O4)2
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        46
            1   C8y C    16.9006  -19.8188
            2   C8y C    16.9006  -18.4230
            3   C8x C    15.7142  -17.6554
            4   C8x C    14.5279  -18.4230
            5   C8x C    14.5279  -19.8188
            6   C8x C    15.7142  -20.5166
            7   S2x S    18.0870  -20.5166
            8   C8y C    19.2733  -19.8188
            9   C8y C    19.2733  -18.4230
            10  N1y N    18.0870  -17.6554
            11  C8x C    20.5295  -20.5166
            12  C8x C    21.7158  -19.8188
            13  C8y C    21.7158  -18.4230
            14  C8x C    20.5295  -17.6554
            15  C1b C    18.0870  -16.2597
            16  C1b C    19.2733  -15.7014
            17  C1b C    19.2733  -14.2359
            18  N1y N    20.4597  -13.6078
            19  C1x C    21.6460  -14.2359
            20  C1x C    22.8324  -13.5380
            21  N1y N    22.8324  -12.1423
            22  C1x C    21.6460  -11.4445
            23  C1x C    20.4597  -12.2121
            24  C1b C    24.0188  -11.4445
            25  C5a C    22.9022  -17.6554
            26  C1b C    24.0188  -18.4230
            27  C1a C    25.2749  -17.6554
            28  O5a O    22.9022  -16.2597
            29  C1b C    25.2331  -12.1324
            30  O1a O    26.4109  -11.4395
            31  C6a C    32.9185  -15.2462
            32  C2b C    32.2434  -14.0815
            33  O6a O    32.3189  -16.4864
            34  O6a O    34.2691  -15.2399
            35  C2b C    30.6265  -14.0877
            36  C6a C    29.9575  -15.2585
            37  O6a O    28.6069  -15.2585
            38  O6a O    30.6390  -16.4925
            39  C6a C    32.9185  -15.2462
            40  C2b C    32.2434  -14.0815
            41  C2b C    30.6265  -14.0877
            42  C6a C    29.9575  -15.2585
            43  O6a O    28.6069  -15.2585
            44  O6a O    30.6390  -16.4925
            45  O6a O    32.3189  -16.4864
            46  O6a O    34.2691  -15.2399
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  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 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   13  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   24  29 1
            33   29  30 1
            34   31  32 1
            35   31  33 1
            36   31  34 2
            37   32  35 2
            38   35  36 1
            39   36  37 1
            40   36  38 2
            41   39  40 1
            42   39  45 1
            43   39  46 2
            44   40  41 2
            45   41  42 1
            46   42  43 1
            47   42  44 2


entry: D02645
name: --- - Carvotroline hydrochloride (USAN)
formula: C18H18FN3. HCl
activity: Antipsychotic
kcf:
ATOM        23
            1   X   Cl   31.5985  -16.6325
            2   C8y C    13.7900  -16.5200
            3   C8x C    13.7900  -17.9200
            4   C8x C    15.0024  -18.6200
            5   C8y C    16.2149  -17.9200
            6   C8y C    16.2149  -16.5200
            7   C8x C    15.0024  -15.8200
            8   N4x N    17.4273  -18.6200
            9   C8y C    18.6398  -17.9200
            10  C8y C    18.6398  -16.5200
            11  C1x C    19.8522  -18.6200
            12  C1x C    21.0646  -17.9200
            13  N1y N    21.0646  -16.5200
            14  C1x C    19.8522  -15.8200
            15  X   F    12.5776  -15.8200
            16  C1b C    22.2824  -15.8200
            17  C1b C    23.4949  -16.5200
            18  C8y C    24.7073  -15.8200
            19  C8x C    25.9218  -16.5212
            20  C8x C    27.1342  -15.8212
            21  N5x N    27.1342  -14.4212
            22  C8x C    25.9197  -13.7200
            23  C8x C    24.7073  -14.4200
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    2  15 1
            17   13  16 1
            18   16  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


entry: D02646
name: --- - Cinperene (USAN)
formula: C25H28N2O2
activity: Antipsychotic
kcf:
ATOM        29
            1   C8x C    10.9900  -17.3600
            2   C8x C    10.9900  -18.7600
            3   C8x C    12.1800  -19.4600
            4   C8x C    13.4400  -18.7600
            5   C8y C    13.4400  -17.3600
            6   C8x C    12.1800  -16.6600
            7   C1y C    17.2200  -17.3600
            8   C1z C    15.3300  -16.3100
            9   C1x C    17.2200  -18.7600
            10  C1x C    18.4100  -19.4600
            11  N1y N    19.6700  -18.7600
            12  C1x C    19.6700  -17.3600
            13  C1x C    18.4100  -16.6600
            14  C1b C    20.8600  -19.4600
            15  C2b C    22.1200  -18.7600
            16  C2b C    23.3100  -19.4600
            17  C8y C    24.5000  -18.7600
            18  C8x C    25.6900  -19.4600
            19  C8x C    26.9500  -18.7600
            20  C8x C    26.9500  -17.3600
            21  C8x C    25.7600  -16.6600
            22  C8x C    24.5000  -17.3600
            23  N1x N    14.1400  -14.2100
            24  C5x C    14.1400  -15.6100
            25  C1x C    16.5900  -15.6100
            26  C1x C    16.5900  -14.2100
            27  C5x C    15.3300  -13.5100
            28  O5x O    12.9247  -16.3051
            29  O5x O    15.3128  -12.1101
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 1
            26   24   8 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 2
            32   27  29 2


entry: D02647
name: --- - Cintriamide (USAN)
formula: C12H15NO4
activity: Antipsychotic
kcf:
ATOM        17
            1   C8x C    24.9200  -18.5500
            2   C8y C    24.9200  -19.9500
            3   C8x C    23.7300  -20.6500
            4   C8y C    22.5400  -19.9500
            5   C8y C    22.5400  -18.5500
            6   C8y C    23.7300  -17.8500
            7   C2b C    26.1800  -20.6500
            8   C2b C    27.3700  -19.9500
            9   C5a C    28.5600  -20.6500
            10  N1a N    29.7500  -19.9500
            11  O5a O    28.5600  -22.0500
            12  O2a O    23.7300  -16.4500
            13  C1a C    24.9900  -15.7500
            14  O2a O    21.2800  -17.8500
            15  C1a C    21.2800  -16.4500
            16  O2a O    21.2800  -20.6500
            17  C1a C    20.0900  -19.9500
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1
            13   12  13 1
            14    5  14 1
            15   14  15 1
            16    4  16 1
            17   16  17 1


entry: D02648
name: --- - Clomacran phosphate (USAN) - Devryl (TN)
formula: C18H21ClN2. H3PO4
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        26
            1   P1b P    19.9450   -9.7265
            2   O3b O    19.9450   -8.3268
            3   O1c O    18.5453   -9.7265
            4   O1c O    21.3448   -9.7265
            5   O1c O    19.9450  -11.1262
            6   C8x C     7.4200   -9.6600
            7   C8x C     7.4200  -11.0600
            8   C8x C     8.6324  -11.7600
            9   C8y C     9.8449  -11.0600
            10  C8y C     9.8449   -9.6600
            11  C8x C     8.6324   -8.9600
            12  N1x N    11.0573  -11.7600
            13  C8y C    12.2697  -11.0600
            14  C8y C    12.2697   -9.6600
            15  C1y C    11.0573   -8.9600
            16  C8x C    13.4822  -11.7600
            17  C8x C    14.6946  -11.0600
            18  C8y C    14.6946   -9.6600
            19  C8x C    13.4822   -8.9600
            20  C1b C    11.0573   -7.5600
            21  C1b C    12.2718   -6.8588
            22  C1b C    13.4683   -7.5498
            23  X   Cl   15.9111   -8.9577
            24  N1c N    14.6551   -6.8646
            25  C1a C    14.6553   -5.4602
            26  C1a C    15.8466   -7.5528
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            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    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   18  23 1
            25   22  24 1
            26   24  25 1
            27   24  26 1


entry: D02649
name: --- - Clopimozide (USAN)
formula: C28H28ClF2N3O
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        35
            1   C8x C    28.9800  -22.4700
            2   C8y C    28.9800  -23.8700
            3   C8x C    30.1924  -24.5700
            4   C8x C    31.4049  -23.8700
            5   C8y C    31.4049  -22.4700
            6   C8x C    30.1924  -21.7700
            7   C8x C    33.8297  -23.8700
            8   C8y C    33.8297  -22.4700
            9   C1c C    32.6173  -21.7700
            10  C8x C    35.0422  -24.5700
            11  C8y C    36.2546  -23.8700
            12  C8x C    36.2546  -22.4700
            13  C8x C    35.0422  -21.7700
            14  X   F    27.7676  -24.5700
            15  X   F    37.4711  -24.5723
            16  C1b C    32.6173  -20.3700
            17  C1b C    33.8318  -19.6688
            18  C1b C    35.0282  -20.3598
            19  N1y N    36.2151  -19.6747
            20  C1x C    37.4066  -20.3628
            21  C1x C    38.6191  -19.6630
            22  C1y C    38.6193  -18.2630
            23  C1x C    37.4279  -17.5749
            24  C1x C    36.2153  -18.2747
            25  N4y N    39.8442  -17.5559
            26  C8y C    39.6922  -16.1626
            27  C8y C    41.2129  -17.8415
            28  C8y C    41.9093  -16.6270
            29  N4x N    40.9695  -15.5894
            30  O5x O    38.4750  -15.4646
            31  C8x C    41.9164  -19.0519
            32  C8x C    43.3164  -19.0478
            33  C8y C    44.0129  -17.8333
            34  C8x C    43.3093  -16.6929
            35  X   Cl   45.4113  -17.8291
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     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    2  14 1
            16   11  15 1
            17    9  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
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   26  30 2
            34   27  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   28  34 2
            39   33  35 1


entry: D02650
name: --- - Clopipazan mesylate (USAN)
formula: C19H18ClNO. CH4SO3
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   C8y C    15.8900  -19.9500
            2   C8y C    15.8900  -18.5500
            3   O2x O    17.0800  -20.6500
            4   C8y C    18.2700  -19.9500
            5   C8y C    18.2700  -18.5500
            6   C8y C    17.0800  -17.7800
            7   C8x C    19.5300  -20.6500
            8   C8x C    20.7200  -19.9500
            9   C8y C    20.7200  -18.5500
            10  C8x C    19.5300  -17.7800
            11  X   Cl   21.9100  -17.7800
            12  C8x C    14.7000  -17.8500
            13  C8x C    13.4400  -18.5500
            14  C8x C    13.4400  -19.9500
            15  C8x C    14.7000  -20.6500
            16  C2y C    17.0800  -16.3800
            17  C1x C    18.2924  -15.6800
            18  C1x C    18.2924  -14.2800
            19  N1y N    17.0800  -13.5800
            20  C1x C    15.8676  -14.2800
            21  C1x C    15.8676  -15.6800
            22  C1a C    17.0800  -12.1800
            23  C1a C    26.2500  -17.7800
            24  S4a S    27.6500  -17.7800
            25  O3c O    27.6500  -16.3800
            26  O1d O    29.0500  -17.7800
            27  O3c O    27.6500  -19.1800
BOND        29
            1     1   2 2
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    1  15 1
            18    6  16 2
            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   19  22 1
            26   23  24 1
            27   24  25 2
            28   24  26 1
            29   24  27 2


entry: D02651
name: --- - Cloroperone hydrochloride (USAN)
formula: C22H23ClFNO2. HCl
activity: Antipsychotic
kcf:
ATOM        28
            1   C8x C     9.7300  -16.9400
            2   C8y C     9.7300  -18.3400
            3   C8x C    10.9424  -19.0400
            4   C8x C    12.1549  -18.3400
            5   C8y C    12.1549  -16.9400
            6   C8x C    10.9424  -16.2400
            7   X   F     8.5176  -19.0400
            8   C5a C    13.3924  -16.2400
            9   C1b C    14.6049  -16.9400
            10  C1b C    15.8173  -16.2400
            11  C1b C    17.0297  -16.9400
            12  N1y N    18.2422  -16.2400
            13  O5a O    13.3986  -14.8403
            14  C1x C    19.4753  -16.9522
            15  C1x C    20.6879  -16.2524
            16  C1y C    20.6881  -14.8524
            17  C1x C    19.4550  -14.1402
            18  C1x C    18.2424  -14.8400
            19  C5a C    21.9324  -14.1400
            20  C8y C    23.1449  -14.8400
            21  O5a O    21.9350  -12.7402
            22  C8x C    23.1449  -16.2398
            23  C8x C    24.3573  -16.9398
            24  C8y C    25.5697  -16.2398
            25  C8x C    25.5697  -14.8400
            26  C8x C    24.3573  -14.1400
            27  X   Cl   26.7674  -16.9314
            28  X   Cl   31.1500  -16.3800
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   24  27 1


entry: D02652
name: --- - Clothixamide maleate (USAN)
formula: C24H28ClN3OS. (C4H4O4)2
activity: Antipsychotic
kcf:
ATOM        46
            1   C8y C    22.5539  -16.8687
            2   C8y C    22.5539  -18.2632
            3   C8x C    23.7616  -18.9605
            4   C8x C    24.9694  -18.2632
            5   C8y C    24.9694  -16.8687
            6   C8x C    23.7616  -16.1714
            7   C8y C    21.3462  -16.1714
            8   C8y C    20.1384  -16.8687
            9   C8y C    20.1384  -18.2632
            10  S2x S    21.3462  -18.9605
            11  C8x C    18.9308  -16.1714
            12  C8x C    17.7230  -16.8687
            13  C8x C    17.7230  -18.2632
            14  C8x C    18.9308  -18.9605
            15  C2b C    21.3462  -14.7768
            16  C1b C    22.5705  -14.0698
            17  X   Cl   26.1957  -16.1604
            18  C1b C    23.7600  -14.7568
            19  N1y N    24.9443  -14.0732
            20  C1x C    26.1370  -14.7621
            21  C1x C    27.3495  -14.0623
            22  N1y N    27.3498  -12.6623
            23  C1x C    26.1571  -11.9734
            24  C1x C    24.9445  -12.6732
            25  C1b C    28.5741  -11.9557
            26  C1b C    29.7819  -12.6533
            27  C5a C    30.9633  -11.9714
            28  N1b N    32.1574  -12.6612
            29  C1a C    33.3456  -11.9755
            30  O5a O    30.9635  -10.5702
            31  C2b C    31.4526  -16.2449
            32  C2b C    33.1261  -16.2449
            33  C6a C    30.7554  -17.4526
            34  C6a C    33.8234  -17.4526
            35  O6a O    35.2177  -17.4526
            36  O6a O    33.1357  -18.6435
            37  O6a O    29.3610  -17.4526
            38  O6a O    31.4431  -18.6435
            39  C2b C    31.4526  -16.2449
            40  C2b C    33.1261  -16.2449
            41  C6a C    33.8234  -17.4526
            42  O6a O    35.2177  -17.4526
            43  O6a O    33.1357  -18.6435
            44  C6a C    30.7554  -17.4526
            45  O6a O    29.3610  -17.4526
            46  O6a O    31.4431  -18.6435
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 2
            18   15  16 1
            19    5  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   31  32 2
            35   31  33 1
            36   32  34 1
            37   34  35 2
            38   34  36 1
            39   33  37 1
            40   33  38 2
            41   39  40 2
            42   39  44 1
            43   40  41 1
            44   41  42 2
            45   41  43 1
            46   44  45 1
            47   44  46 2


entry: D02653
name: --- - Cyclophenazine hydrochloride (USAN)
formula: C23H26F3N3S. 2HCl
activity: Antipsychotic
kcf:
ATOM        32
            1   C8y C    15.8200  -18.9700
            2   C8y C    15.8200  -20.3700
            3   C8x C    17.0100  -21.0700
            4   C8x C    18.2700  -20.3700
            5   C8y C    18.2700  -18.9700
            6   C8x C    17.0100  -18.2700
            7   N1y N    14.6300  -18.2700
            8   C8y C    13.4400  -18.9700
            9   C8y C    13.4400  -20.3700
            10  S2x S    14.6300  -21.0700
            11  C8x C    12.1800  -18.2700
            12  C8x C    10.9900  -18.9700
            13  C8x C    10.9900  -20.3700
            14  C8x C    12.1800  -21.0700
            15  C1b C    14.6300  -16.8700
            16  C1b C    15.8200  -16.1700
            17  C1b C    15.8200  -14.7700
            18  N1y N    17.0100  -14.0700
            19  C1x C    18.2000  -14.7700
            20  C1x C    19.4600  -14.0700
            21  N1y N    19.4600  -12.6700
            22  C1x C    18.2700  -11.9700
            23  C1x C    17.0100  -12.6700
            24  C1y C    20.6753  -11.9749
            25  C1x C    22.0753  -11.9749
            26  C1x C    21.3753  -10.7625
            27  C1d C    19.4766  -18.2600
            28  X   F    20.6891  -17.5600
            29  X   F    18.7766  -17.0476
            30  X   F    20.1766  -19.4725
            31  X   Cl   26.6700  -18.0600
            32  X   Cl   26.6700  -18.0600
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  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   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   24  26 1
            31    5  27 1
            32   27  28 1
            33   27  29 1
            34   27  30 1


entry: D02654
name: --- - Cyproximide (USAN)
formula: C11H8ClNO2
activity: Antipsychotic; Antidepressant
kcf:
ATOM        15
            1   C1y C    17.3600  -15.9600
            2   C5x C    17.3600  -17.3600
            3   N1x N    18.5724  -18.0600
            4   C5x C    19.7849  -17.3600
            5   C1z C    19.7849  -15.9600
            6   C1x C    18.5724  -15.2600
            7   O5x O    16.1476  -18.0600
            8   O5x O    21.0160  -18.0710
            9   C8y C    21.0160  -15.2490
            10  C8x C    22.2212  -15.9447
            11  C8x C    23.4335  -15.2446
            12  C8y C    23.4335  -13.8446
            13  C8x C    22.2283  -13.1489
            14  C8x C    21.0159  -13.8490
            15  X   Cl   24.6514  -13.1412
BOND        17
            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     2   7 2
            8     4   8 2
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    1   5 1


entry: D02655
name: --- - Etazolate hydrochloride (USAN)
formula: C14H19N5O2. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C8x C    27.1491  -17.5569
            2   C8y C    27.1491  -16.1526
            3   C8y C    28.3428  -15.4504
            4   C8y C    29.6067  -16.1526
            5   C8y C    29.6067  -17.5569
            6   N5x N    28.3428  -18.2591
            7   C8x C    30.9408  -15.7313
            8   N5x N    31.7132  -16.8547
            9   N4y N    30.9408  -17.9782
            10  N1b N    28.3255  -14.0462
            11  N2b N    29.5457  -13.3214
            12  C2c C    29.5457  -11.9171
            13  C1a C    30.7453  -11.2247
            14  C1a C    28.3326  -11.2166
            15  C7a C    25.9300  -15.4553
            16  O7a O    24.7379  -16.1503
            17  O7a O    25.9242  -14.0464
            18  C1b C    23.5378  -15.4639
            19  C1a C    22.3530  -16.1545
            20  C1b C    30.9408  -19.3782
            21  C1a C    32.1577  -20.0808
            22  X   Cl   34.2523  -16.9250
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     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21    9  20 1
            22   20  21 1


entry: D02656
name: --- - Fananserin (USAN)
formula: C23H24FN3O2S
activity: Antipsychotic
kcf:
ATOM        30
            1   C8x C    24.4238  -16.4696
            2   C8y C    24.4238  -17.8604
            3   C8x C    25.6060  -18.5559
            4   C8x C    26.8577  -17.8604
            5   C8y C    26.8577  -16.4696
            6   C8x C    25.6060  -15.7742
            7   X   F    23.2416  -18.5559
            8   N1y N    28.0400  -15.7742
            9   C1x C    29.2222  -16.4696
            10  C1x C    30.4739  -15.7742
            11  N1y N    30.4739  -14.3834
            12  C1x C    29.2916  -13.6879
            13  C1x C    28.0400  -14.3834
            14  C1b C    31.6561  -13.6879
            15  C1b C    32.9078  -14.3834
            16  C1b C    34.0900  -13.6879
            17  N1y N    35.2722  -14.3834
            18  C8x C    39.4447  -13.8966
            19  C8x C    37.3585  -17.5128
            20  C8x C    38.7494  -17.5128
            21  C8x C    39.4447  -16.3305
            22  C8y C    38.7494  -15.0787
            23  C8y C    37.3585  -15.0787
            24  C8y C    36.6631  -16.3305
            25  C8x C    38.7494  -12.7144
            26  C8x C    37.3585  -12.7144
            27  C8y C    36.6631  -13.8966
            28  S2x S    35.2722  -15.8438
            29  O3c O    34.9100  -17.1956
            30  O3c O    33.9205  -15.4815
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   19  24 2
            25   22  18 1
            26   18  25 2
            27   25  26 1
            28   26  27 2
            29   23  27 1
            30   24  28 1
            31   27  17 1
            32   28  17 1
            33   17  28 1
            34   28  29 2
            35   28  30 2


entry: D02657
name: --- - Fenimide (USAN)
formula: C13H15NO2
activity: Antipsychotic
kcf:
ATOM        16
            1   C1z C    31.2900  -15.3300
            2   C1y C    29.8900  -15.3300
            3   C5x C    29.4700  -14.0000
            4   N1x N    30.5900  -13.1600
            5   C5x C    31.7100  -14.0000
            6   O5x O    28.1400  -13.5800
            7   O5x O    33.0400  -13.5800
            8   C1b C    29.0500  -16.4500
            9   C1a C    27.6500  -16.4500
            10  C8y C    32.1176  -16.4592
            11  C1a C    32.6714  -15.3124
            12  C8x C    33.5176  -16.4592
            13  C8x C    31.4176  -17.6716
            14  C8x C    32.1176  -18.8841
            15  C8x C    33.5176  -18.8841
            16  C8x C    34.2176  -17.6716
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 2
            8     2   8 1
            9     8   9 1
            10    1  10 1
            11    1  11 1
            12   10  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2


entry: D02658
name: --- - Flucindole (USAN)
formula: C14H16F2N2
activity: Antipsychotic
kcf:
ATOM        18
            1   C1x C    26.0903  -13.5565
            2   C1y C    26.0903  -14.9549
            3   C1x C    27.2789  -15.6540
            4   C8y C    28.5373  -14.9549
            5   C8y C    28.5373  -13.5565
            6   C1x C    27.2789  -12.8574
            7   C8y C    29.8658  -15.3743
            8   C8y C    30.6348  -14.2557
            9   N4x N    29.8658  -13.1370
            10  C8y C    32.0332  -14.2557
            11  C8x C    32.7324  -15.4443
            12  C8y C    32.0332  -16.6329
            13  C8x C    30.6348  -16.6329
            14  N1c N    24.8788  -15.6478
            15  C1a C    23.6574  -14.9356
            16  C1a C    24.8735  -17.0734
            17  X   F    32.7244  -13.0477
            18  X   F    32.7463  -17.8802
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    2  14 1
            17   14  15 1
            18   14  16 1
            19   10  17 1
            20   12  18 1


entry: D02659
name: --- - Flumezapine (USAN)
formula: C17H19FN4S
activity: Antipsychotic; Neuroleptic
remark: Therapeutic category: 1179
kcf:
ATOM        23
            1   C8y C    15.8900  -14.7000
            2   C8y C    15.0500  -13.5800
            3   C8y C    15.4000  -12.2500
            4   N4x N    16.6600  -11.6900
            5   N5x N    17.2900  -14.7000
            6   C8y C    17.9200  -12.3200
            7   C8y C    18.2000  -13.6500
            8   C8x C    19.5300  -14.0700
            9   C8y C    20.5800  -13.1600
            10  C8x C    20.3000  -11.7600
            11  C8x C    18.9700  -11.3400
            12  N1y N    15.2600  -15.9600
            13  C1x C    13.8600  -15.9600
            14  C1x C    13.1600  -17.1500
            15  N1y N    13.8600  -18.4100
            16  C1x C    15.2600  -18.4100
            17  C1x C    15.9600  -17.1500
            18  X   F    21.9046  -13.6132
            19  C1a C    13.1500  -19.6166
            20  S2x S    14.2432  -11.5061
            21  C8y C    13.1783  -12.3764
            22  C8x C    13.6769  -13.5881
            23  C1a C    11.7783  -12.3764
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20    9  18 1
            21   15  19 1
            22    3  20 1
            23   20  21 1
            24   21  22 2
            25    2  22 1
            26   21  23 1


entry: D02660
name: --- - Fluotracen hydrochloride (USAN)
formula: C21H24F3N. HCl
activity: Antipsychotic; Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        26
            1   C8y C    31.6604  -17.0291
            2   C8x C    31.6604  -18.4306
            3   C8x C    30.4467  -16.3283
            4   C8y C    29.2329  -17.0291
            5   C8y C    29.2329  -18.4306
            6   C8x C    30.4467  -19.1314
            7   C1y C    28.0191  -16.3283
            8   C8y C    26.8054  -17.0291
            9   C8y C    26.8054  -18.4306
            10  C1y C    28.0191  -19.1314
            11  C8x C    25.5917  -16.3283
            12  C8x C    24.3778  -17.0291
            13  C8x C    24.3778  -18.4306
            14  C8x C    25.5917  -19.1314
            15  C1a C    28.0191  -20.5329
            16  C1b C    28.0191  -14.9267
            17  C1b C    29.2309  -14.2272
            18  C1b C    29.2309  -12.8256
            19  N1c N    30.4277  -12.1345
            20  C1a C    31.6153  -12.8200
            21  C1a C    30.4278  -10.7224
            22  C1d C    32.8742  -16.3283
            23  X   F    34.0880  -15.6275
            24  X   F    33.5750  -17.5420
            25  X   F    32.1734  -15.1146
            26  X   Cl   38.2477  -16.3984
BOND        27
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   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 1 #Up
            18    7  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24    1  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1


entry: D02661
name: --- - Fluspiperone (USAN)
formula: C23H25F2N3O2
activity: Antipsychotic
kcf:
ATOM        30
            1   C1b C     9.6600  -14.0700
            2   C1b C    10.9200  -13.3700
            3   C1b C    12.1100  -14.0700
            4   N1y N    13.3000  -13.3700
            5   C1x C    14.4900  -14.0700
            6   C1x C    15.6800  -13.3700
            7   C1z C    15.6800  -11.9700
            8   C1x C    14.4900  -11.2700
            9   C1x C    13.3000  -11.9700
            10  N1y N    17.0100  -12.3900
            11  C1x C    17.8500  -11.2700
            12  N1x N    17.0800  -10.1500
            13  C5x C    15.6800  -10.5700
            14  O5x O    14.5600   -9.7300
            15  C8y C    17.0100  -13.7900
            16  C8x C    15.8200  -14.4900
            17  C8x C    15.8200  -15.8900
            18  C8y C    17.0800  -16.5900
            19  C8x C    18.2700  -15.8900
            20  C8x C    18.2700  -14.4900
            21  X   F    17.0972  -17.9899
            22  C5a C     8.4593  -13.3501
            23  C8y C     7.2354  -14.0300
            24  O5a O     8.4822  -11.9701
            25  C8x C     6.0026  -13.2913
            26  C8x C     4.7790  -13.9715
            27  C8y C     4.7562  -15.3713
            28  C8x C     5.9889  -16.1101
            29  C8x C     7.2126  -15.4299
            30  X   F     3.5234  -16.0564
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   13  14 2
            16   10  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24    1  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   27  30 1


entry: D02662
name: --- - Flutroline (USAN)
formula: C27H25F3N2O
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        33
            1   C8y C    12.1800  -13.8600
            2   C8x C    12.1800  -15.2600
            3   C8x C    13.3700  -15.8900
            4   C8y C    14.5600  -15.2600
            5   C8y C    14.5600  -13.8600
            6   C8x C    13.3700  -13.2300
            7   N4y N    15.7500  -15.8900
            8   C8y C    16.9400  -15.2600
            9   C8y C    16.9400  -13.8600
            10  C1x C    18.0600  -15.8900
            11  C1x C    19.2500  -15.2600
            12  N1y N    19.2500  -13.8600
            13  C1x C    18.0600  -13.2300
            14  X   F    11.0600  -13.2300
            15  C1b C    20.4400  -13.1600
            16  C1b C    21.6300  -13.8600
            17  C8y C    15.7500  -17.2900
            18  C8x C    14.5376  -17.9900
            19  C8x C    14.5376  -19.3900
            20  C8y C    15.7500  -20.0900
            21  C8x C    16.9624  -19.3900
            22  C8x C    16.9624  -17.9900
            23  X   F    15.7500  -21.4900
            24  C1b C    22.8424  -13.1600
            25  C1c C    24.0549  -13.8600
            26  C8y C    25.2924  -13.1600
            27  O1a O    24.0487  -15.2596
            28  C8x C    26.4819  -13.8610
            29  C8x C    27.7005  -13.1719
            30  C8y C    27.7130  -11.7719
            31  C8x C    26.5236  -11.0709
            32  C8x C    25.3050  -11.7601
            33  X   F    28.9421  -11.0770
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    1  14 1
            17   12  15 1
            18   15  16 1
            19    7  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27   16  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 1
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   26  32 1
            37   30  33 1


entry: D02663
name: --- - Gevotroline hydrochloride (USAN)
formula: C19H20FN3. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        24
            1   C8y C    15.1200  -13.7900
            2   C8x C    15.1200  -15.1900
            3   C8x C    16.3100  -15.8200
            4   C8y C    17.5000  -15.1900
            5   C8y C    17.5000  -13.7900
            6   C8x C    16.3100  -13.1600
            7   N4x N    18.6900  -15.8200
            8   C8y C    19.8800  -15.1900
            9   C8y C    19.8800  -13.7900
            10  C1x C    21.0000  -15.8200
            11  C1x C    22.1900  -15.1900
            12  N1y N    22.1900  -13.7900
            13  C1x C    21.0000  -13.1600
            14  X   F    14.0700  -13.1600
            15  C1b C    23.3800  -13.0900
            16  C1b C    24.5700  -13.7900
            17  C1b C    25.7600  -13.0900
            18  C8y C    26.9781  -13.7801
            19  C8x C    26.9197  -15.1894
            20  N5x N    28.2079  -15.8794
            21  C8x C    29.4145  -15.1694
            22  C8x C    29.4029  -13.7601
            23  C8x C    28.1847  -13.0701
            24  X   Cl   33.8100  -14.3500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    1  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1


entry: D02665
name: --- - Halopemide (USAN)
formula: C21H22ClFN4O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   C8x C    23.1673  -17.1470
            2   C8y C    23.1673  -18.5467
            3   C8x C    24.3795  -19.2466
            4   C8x C    25.5918  -18.5467
            5   C8y C    25.5918  -17.1470
            6   C8x C    24.3795  -16.4471
            7   X   F    21.9551  -19.2466
            8   C5a C    26.8290  -16.4471
            9   N1b N    28.0413  -17.1470
            10  C1b C    29.2535  -16.4471
            11  C1b C    30.4657  -17.1470
            12  N1y N    31.6779  -16.4471
            13  C1x C    32.9108  -17.1592
            14  C1x C    34.1232  -16.4595
            15  C1y C    34.1234  -15.0598
            16  C1x C    32.8905  -14.3477
            17  C1x C    31.6781  -15.0474
            18  N4y N    35.3650  -14.3431
            19  C8y C    36.6858  -14.7493
            20  C8y C    37.4822  -13.6182
            21  N4x N    36.6526  -12.5112
            22  C8y C    35.3435  -12.9582
            23  O5x O    34.1731  -12.1342
            24  O5a O    26.8352  -15.0477
            25  C8x C    38.8822  -13.6182
            26  C8y C    39.5879  -14.8398
            27  X   Cl   41.0200  -14.8394
            28  C8x C    38.8965  -16.0386
            29  C8x C    37.4965  -16.0386
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   22  23 2
            26    8  24 2
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   26  28 1
            31   28  29 2
            32   29  19 1


entry: D02666
name: --- - Iloperidone (USAN)
formula: C24H27FN2O4
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        31
            1   C8x C    14.6300  -14.7700
            2   C8y C    14.6300  -16.1700
            3   C8x C    15.8424  -16.8700
            4   C8y C    17.0549  -16.1700
            5   C8y C    17.0549  -14.7700
            6   C8x C    15.8424  -14.0700
            7   C5a C    13.4176  -16.8700
            8   C1a C    12.2221  -16.1796
            9   O5a O    13.4175  -18.2698
            10  O2a O    18.2860  -14.0590
            11  O2a O    18.2860  -16.8810
            12  C1a C    19.4912  -16.1853
            13  C1b C    19.4824  -14.7700
            14  C1b C    20.6949  -14.0700
            15  C1b C    21.9073  -14.7700
            16  N1y N    23.1197  -14.0700
            17  C1x C    24.3173  -14.7615
            18  C1x C    25.5298  -14.0616
            19  C1y C    25.5299  -12.6616
            20  C1x C    24.3324  -11.9701
            21  C1x C    23.1199  -12.6700
            22  C8y C    26.7537  -11.9550
            23  C8y C    28.0266  -12.5219
            24  C8y C    28.9591  -11.4863
            25  O2x O    28.2624  -10.2795
            26  N5x N    26.8994  -10.5692
            27  C8x C    28.4592  -13.8534
            28  C8x C    29.8286  -14.1445
            29  C8y C    30.7611  -13.1090
            30  C8x C    30.3285  -11.7775
            31  X   F    32.0969  -13.3926
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11    4  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   22  26 2
            29   23  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   24  30 1
            34   29  31 1


entry: D02667
name: --- - Imidoline hydrochloride (USAN)
formula: C13H18ClN3O. HCl
activity: Antipsychotic
kcf:
ATOM        19
            1   C1x C    16.3100  -18.4100
            2   C1x C    17.7100  -18.4100
            3   N1y N    18.1426  -17.0785
            4   C5x C    17.0100  -16.2556
            5   N1y N    15.8774  -17.0785
            6   O5x O    17.0100  -14.8400
            7   C8y C    19.4622  -16.6497
            8   C1b C    14.6776  -16.3800
            9   C1b C    13.4651  -17.0800
            10  N1c N    12.2527  -16.3800
            11  C8x C    20.5065  -17.5899
            12  C8x C    21.8380  -17.1573
            13  C8x C    22.1290  -15.7878
            14  C8y C    21.0847  -14.8476
            15  C8x C    19.7533  -15.2803
            16  X   Cl   21.3767  -13.4740
            17  C1a C    11.0382  -17.0812
            18  C1a C    12.2527  -14.9800
            19  X   Cl   25.4100  -17.0100
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    7  15 1
            17   14  16 1
            18   10  17 1
            19   10  18 1


entry: D02668
name: --- - Lenperone (USAN)
formula: C22H23F2NO2
activity: Antipsychotic
kcf:
ATOM        27
            1   C8x C    12.8100  -16.5200
            2   C8y C    12.8100  -17.9200
            3   C8x C    14.0224  -18.6200
            4   C8x C    15.2349  -17.9200
            5   C8y C    15.2349  -16.5200
            6   C8x C    14.0224  -15.8200
            7   C5a C    16.4724  -15.8200
            8   C1b C    17.6849  -16.5200
            9   C1b C    18.8973  -15.8200
            10  C1b C    20.1097  -16.5200
            11  N1y N    21.3222  -15.8200
            12  C1x C    22.5553  -16.5322
            13  C1x C    23.7679  -15.8324
            14  C1y C    23.7681  -14.4324
            15  C1x C    22.5350  -13.7202
            16  C1x C    21.3224  -14.4200
            17  C5a C    25.0124  -13.7200
            18  C8y C    26.2249  -14.4200
            19  C8x C    26.2249  -15.8198
            20  C8x C    27.4373  -16.5198
            21  C8y C    28.6497  -15.8198
            22  C8x C    28.6497  -14.4200
            23  C8x C    27.4373  -13.7200
            24  X   F    29.8474  -16.5114
            25  O5a O    25.0150  -12.3202
            26  O5a O    16.4786  -14.4203
            27  X   F    11.5976  -18.6200
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            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   21  24 1
            27   17  25 2
            28    7  26 2
            29    2  27 1


entry: D02669
name: --- - Lometraline hydrochloride (USAN)
formula: C13H18ClNO. HCl
activity: Antipsychotic; Antiparkinsonian
kcf:
ATOM        17
            1   C8x C    12.1800  -16.8700
            2   C8x C    12.1800  -18.2700
            3   C8y C    13.3924  -18.9700
            4   C8y C    14.6049  -18.2700
            5   C8y C    14.6049  -16.8700
            6   C8y C    13.3924  -16.1700
            7   C1x C    15.8173  -18.9700
            8   C1x C    17.0297  -18.2700
            9   C1x C    17.0297  -16.8700
            10  C1y C    15.8173  -16.1700
            11  O2a O    13.3924  -20.3698
            12  C1a C    12.1632  -21.0797
            13  X   Cl   13.3924  -14.7702
            14  N1c N    15.8173  -14.7700
            15  C1a C    17.0318  -14.0688
            16  C1a C    14.6069  -14.0712
            17  X   Cl   21.2100  -17.6400
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   11  12 1
            14    6  13 1
            15   10  14 1
            16   14  15 1
            17   14  16 1


entry: D02670
name: --- - Mazapertine succinate (USAN)
formula: C26H35N3O2. C4H6O4
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        39
            1   C8x C    13.5140  -20.0991
            2   C8x C    13.5140  -21.4998
            3   C8x C    14.7270  -22.2001
            4   C8x C    15.9400  -21.4998
            5   C8y C    15.9400  -20.0991
            6   C8y C    14.7270  -19.3987
            7   N1y N    17.1718  -19.3877
            8   C1x C    18.3775  -20.0838
            9   C1x C    19.5904  -19.3833
            10  N1y N    19.5904  -17.9827
            11  C1x C    18.3846  -17.2867
            12  C1x C    17.1717  -17.9871
            13  C1b C    20.8089  -17.2790
            14  C8y C    22.0215  -17.9788
            15  C8x C    22.0221  -19.3983
            16  C8x C    23.2353  -20.0981
            17  C8x C    24.4481  -19.3972
            18  C8y C    24.4474  -17.9777
            19  C8x C    23.2341  -17.2780
            20  O2a O    14.7270  -17.9983
            21  C1c C    13.4972  -17.2881
            22  C1a C    12.2926  -17.9835
            23  C1a C    13.4974  -15.8972
            24  C5a C    25.6405  -17.2882
            25  C1x C    26.8464  -19.4050
            26  C1x C    28.0374  -20.0920
            27  C1x C    29.2501  -19.3911
            28  C1x C    29.2495  -17.9905
            29  C1x C    28.0585  -17.3036
            30  N1y N    26.8458  -18.0044
            31  O5a O    25.6490  -15.8895
            32  O6a O    31.3032  -18.9790
            33  C6a C    32.5163  -18.2787
            34  C1b C    33.7293  -18.9790
            35  C1b C    34.9423  -18.2787
            36  C6a C    36.1553  -18.9790
            37  O6a O    37.3683  -18.2787
            38  O6a O    32.5163  -16.8782
            39  O6a O    36.1553  -20.3796
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    6  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   18  24 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   24  30 1
            34   24  31 2
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  38 2
            41   36  39 2


entry: D02671
name: --- - Mesoridazine (USAN) - Lidanar (TN)
formula: C21H26N2OS2
activity: Antipsychotic
remark: Same as: C07143 Therapeutic category: 1172
kcf:
ATOM        26
            1   C8y C    20.5800  -18.6200
            2   N1y N    21.8400  -17.9200
            3   C8y C    20.5800  -20.0200
            4   C8x C    19.3900  -17.8500
            5   C8y C    23.0300  -18.6900
            6   C1b C    21.8400  -16.5200
            7   S2x S    21.7700  -20.7200
            8   C8x C    19.3200  -20.6500
            9   C8x C    18.1300  -18.5500
            10  C8y C    23.0300  -20.0900
            11  C8x C    24.2200  -17.9900
            12  C1b C    23.1000  -15.8900
            13  C8x C    18.1300  -19.9500
            14  C8x C    24.1500  -20.7900
            15  C8y C    25.4800  -18.6900
            16  C1y C    23.1000  -14.4900
            17  C8x C    25.4800  -20.0900
            18  C1x C    21.9100  -13.7200
            19  N1y N    24.3600  -13.7900
            20  C1x C    21.9100  -12.3200
            21  C1x C    24.3600  -12.3900
            22  C1x C    23.1700  -11.6900
            23  S4a S    26.7400  -18.0600
            24  C1a C    27.9300  -18.6900
            25  O3c O    26.7400  -16.6600
            26  C1a C    25.5500  -14.5600
BOND        29
            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   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1


entry: D02672
name: --- - Metiapine (USAN)
formula: C19H21N3S
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        23
            1   C8x C    19.6480  -12.8423
            2   C8x C    19.6480  -14.1757
            3   C8x C    20.7708  -14.8774
            4   C8y C    22.0339  -14.1757
            5   C8y C    22.0339  -12.8423
            6   C8x C    20.7708  -12.1406
            7   N2x N    22.9462  -15.0178
            8   C2y C    24.2796  -15.0178
            9   C8y C    25.1217  -14.1757
            10  S2x S    23.4375  -11.8599
            11  C8y C    25.1217  -12.8423
            12  N1y N    24.2796  -16.4915
            13  C1x C    23.1567  -17.1932
            14  C1x C    23.1567  -18.5266
            15  N1y N    24.2796  -19.2283
            16  C1x C    25.5427  -18.5266
            17  C1x C    25.5427  -17.1932
            18  C1a C    24.2796  -20.6318
            19  C8x C    26.3371  -14.8774
            20  C8y C    27.5527  -14.1757
            21  C8x C    27.5527  -12.8423
            22  C8x C    26.3371  -12.1406
            23  C1a C    28.8006  -14.8956
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5  10 1
            11   11   9 1
            12   10  11 1
            13    8  12 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  12 1
            19   13  12 1
            20   15  18 1
            21    9  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   11  22 2
            26   20  23 1


entry: D02673
name: --- - Milipertine (USAN)
formula: C24H31N3O3
activity: Antipsychotic
kcf:
ATOM        30
            1   C8x C    10.4300  -17.4300
            2   C8x C    10.4300  -18.8300
            3   C8x C    11.6424  -19.5300
            4   C8y C    12.8549  -18.8300
            5   C8y C    12.8549  -17.4300
            6   C8x C    11.6424  -16.7300
            7   N1y N    14.0860  -16.7190
            8   C1x C    15.2912  -17.4147
            9   C1x C    16.5035  -16.7146
            10  N1y N    16.5035  -15.3146
            11  C1x C    15.2983  -14.6189
            12  C1x C    14.0859  -15.3190
            13  C1b C    17.7324  -14.6300
            14  C1b C    18.9449  -15.3300
            15  C8y C    20.1573  -14.6300
            16  C8y C    21.4385  -15.2004
            17  C8y C    22.3770  -14.1582
            18  N4x N    21.6757  -12.9436
            19  C8y C    20.3039  -13.2352
            20  C8x C    21.8711  -16.5319
            21  C8y C    23.2405  -16.8230
            22  C8y C    24.1790  -15.7807
            23  C8x C    23.7464  -14.4493
            24  O2a O    25.5143  -16.0640
            25  O2a O    23.6665  -18.1335
            26  C1a C    25.0290  -18.4230
            27  C1a C    25.9335  -17.3545
            28  C1a C    19.2588  -12.2942
            29  O2a O    14.0860  -19.5410
            30  C1a C    15.2912  -18.8453
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 1
            21   15  19 2
            22   16  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   22  24 1
            28   21  25 1
            29   25  26 1
            30   24  27 1
            31   19  28 1
            32    4  29 1
            33   29  30 1


entry: D02674
name: --- - Naranol hydrochloride (USAN)
formula: C18H21NO2. HCl
activity: Antipsychotic
kcf:
ATOM        22
            1   C8x C    12.9500  -13.2300
            2   C8y C    12.9500  -14.6300
            3   C8y C    14.1624  -15.3300
            4   C8y C    15.3749  -14.6300
            5   C8y C    15.3749  -13.2300
            6   C8x C    14.1624  -12.5300
            7   C1x C    16.5873  -15.3300
            8   C1y C    17.7997  -14.6300
            9   C1z C    17.7997  -13.2300
            10  O2x O    16.5873  -12.5300
            11  C1x C    19.0122  -15.3300
            12  N1y N    20.2246  -14.6300
            13  C1x C    20.2246  -13.2300
            14  C1y C    19.0122  -12.5300
            15  C8x C    11.7376  -15.3300
            16  C8x C    11.7376  -16.7300
            17  C8x C    12.9500  -17.4300
            18  C8x C    14.1624  -16.7300
            19  C1a C    19.0122  -11.1303
            20  C1a C    21.4411  -15.3323
            21  O1a O    17.7997  -11.6200
            22  X   Cl   25.9700  -13.8600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    2  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21    3  18 1
            22   14  19 1
            23   12  20 1
            24    9  21 1


entry: D02675
name: --- - Ocaperidone (USAN)
formula: C24H25FN4O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        31
            1   C8y C    16.8000  -17.2200
            2   N4y N    16.8000  -15.8200
            3   C8x C    15.6100  -15.1200
            4   C8x C    14.3500  -15.8200
            5   C8x C    14.3500  -17.2200
            6   C8y C    15.6100  -17.9200
            7   N5x N    18.0124  -17.9200
            8   C8y C    19.2249  -17.2200
            9   C8y C    19.2249  -15.8200
            10  C8y C    18.0124  -15.1200
            11  O5x O    18.0124  -13.7202
            12  C1a C    20.4560  -17.9310
            13  C1a C    15.6272  -19.3199
            14  C1b C    20.4624  -15.1200
            15  C1b C    21.6749  -15.8200
            16  N1y N    22.8873  -15.1200
            17  C1x C    24.1018  -15.8212
            18  C1x C    25.3142  -15.1212
            19  C1y C    25.3142  -13.7212
            20  C1x C    24.0997  -13.0200
            21  C1x C    22.8873  -13.7200
            22  C8y C    26.5463  -13.0096
            23  C8y C    27.8155  -13.5745
            24  C8y C    28.7450  -12.5421
            25  O2x O    28.0503  -11.3390
            26  N5x N    26.6915  -11.6279
            27  C8x C    28.2482  -14.9060
            28  C8x C    29.6176  -15.1970
            29  C8y C    30.5471  -14.1646
            30  C8x C    30.1144  -12.8331
            31  X   F    31.8856  -14.4486
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    8  12 1
            14    6  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   22  26 2
            30   23  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   24  30 1
            35   29  31 1


entry: D02676
name: --- - Oxiperomide (USAN)
formula: C20H23N3O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        25
            1   C1x C    19.4797  -16.3800
            2   N1y N    19.4797  -17.7799
            3   C1x C    20.6922  -18.4799
            4   C1x C    21.9046  -17.7799
            5   C1y C    21.9046  -16.3800
            6   C1x C    20.6922  -15.6800
            7   N4y N    23.1211  -15.6777
            8   C8y C    24.3832  -16.2398
            9   C8y C    25.3078  -15.2131
            10  N4x N    24.6171  -14.0165
            11  C8y C    23.2656  -14.3036
            12  C8x C    24.8157  -17.5713
            13  C8x C    26.1851  -17.8625
            14  C8x C    27.1097  -16.8358
            15  C8x C    26.6772  -15.5043
            16  O5x O    22.1994  -13.3434
            17  C1b C    18.2476  -18.4800
            18  C1b C    17.0351  -17.7800
            19  O2a O    15.8227  -18.4800
            20  C8y C    14.6103  -17.7800
            21  C8x C    14.6103  -16.3801
            22  C8x C    13.3978  -15.6801
            23  C8x C    12.1854  -16.3801
            24  C8x C    12.1854  -17.7800
            25  C8x C    13.3978  -18.4800
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
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18   11  16 2
            19    2  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1


entry: D02677
name: --- - Pentiapine maleate (USAN)
formula: C15H17N5S. C4H4O4
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   C8y C    28.3007  -16.6349
            2   C8y C    28.3007  -15.2510
            3   N5x N    29.2003  -17.4652
            4   C8y C    30.5150  -17.4652
            5   N4y N    31.3453  -16.6349
            6   S2x S    29.6846  -14.2823
            7   C8y C    31.3453  -15.2510
            8   N1y N    30.5150  -18.9183
            9   C1x C    29.4078  -19.6103
            10  C1x C    29.4078  -20.9250
            11  N1y N    30.5150  -21.6169
            12  C1x C    31.7605  -20.9250
            13  C1x C    31.7605  -19.6103
            14  C1a C    30.5150  -23.0008
            15  C8x C    32.6615  -17.0625
            16  C8x C    33.4749  -15.9429
            17  N5x N    32.6615  -14.8234
            18  C8x C    27.1023  -14.5591
            19  C8x C    25.9037  -15.2510
            20  C8x C    25.9037  -16.6349
            21  C8x C    27.1023  -17.3268
            22  C2b C    38.4031  -17.7420
            23  C2b C    40.0638  -17.7420
            24  C6a C    37.7112  -18.9405
            25  C6a C    40.7558  -18.9405
            26  O6a O    42.1395  -18.9405
            27  O6a O    36.3275  -18.9405
            28  O6a O    38.3937  -20.1222
            29  O6a O    40.0733  -20.1222
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     2   6 1
            6     7   5 1
            7     6   7 1
            8     4   8 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13   8 1
            14    9   8 1
            15   11  14 1
            16    5  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 2
            20    2  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24    1  21 2
            25   22  23 2
            26   22  24 1
            27   23  25 1
            28   25  26 2
            29   24  27 1
            30   24  28 2
            31   25  29 1


entry: D02678
name: --- - Pinoxepin hydrochloride (USAN)
formula: C23H27ClN2O2. 2HCl
activity: Antipsychotic
kcf:
ATOM        30
            1   C2y C    23.0300  -15.4000
            2   C8y C    21.7700  -16.0300
            3   C8y C    24.2900  -16.0300
            4   C8y C    21.4200  -17.3600
            5   C8y C    24.5700  -17.4300
            6   C1x C    22.3300  -18.4800
            7   O2x O    23.7300  -18.4800
            8   C8x C    20.7756  -15.0445
            9   C8x C    19.4250  -15.4129
            10  C8x C    19.0750  -16.7429
            11  C8x C    20.0693  -17.7284
            12  C8x C    25.8962  -17.8786
            13  C8x C    26.9478  -16.9544
            14  C8y C    26.6678  -15.5544
            15  C8x C    25.3416  -15.1058
            16  C2b C    23.0300  -14.0000
            17  C1b C    24.2424  -13.3000
            18  C1b C    24.2424  -11.9000
            19  N1y N    25.4379  -11.2096
            20  X   Cl   27.7278  -14.6229
            21  C1x C    26.6253  -11.8951
            22  C1x C    27.8377  -11.1950
            23  N1y N    27.8376   -9.7950
            24  C1x C    26.6503   -9.1096
            25  C1x C    25.4379   -9.8096
            26  C1b C    29.0724   -9.1000
            27  C1b C    30.2849   -9.8000
            28  O1a O    31.4973   -9.1000
            29  X   Cl   34.8600  -15.1900
            30  X   Cl   34.8600  -15.1900
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    4  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    3  15 1
            18    1  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   14  20 1
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1


entry: D02679
name: --- - Piperacetazine (USAN) - Quide (TN)
formula: C24H30N2O2S
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        29
            1   C8y C    20.7200  -18.0600
            2   C8y C    20.7200  -19.4600
            3   C8x C    21.9324  -20.1600
            4   C8x C    23.1449  -19.4600
            5   C8y C    23.1449  -18.0600
            6   C8x C    21.9324  -17.3600
            7   N1y N    19.5076  -17.3600
            8   C8y C    18.2951  -18.0600
            9   C8y C    18.2951  -19.4600
            10  S2x S    19.5076  -20.1600
            11  C8x C    17.0827  -17.3600
            12  C8x C    15.8703  -18.0600
            13  C8x C    15.8703  -19.4600
            14  C8x C    17.0827  -20.1600
            15  C1b C    19.5217  -15.9600
            16  C1b C    20.7299  -15.2528
            17  C1b C    20.7216  -13.8528
            18  N1y N    21.9298  -13.1456
            19  C1x C    23.1374  -13.8335
            20  C1x C    24.3457  -13.1264
            21  C1y C    24.3375  -11.7264
            22  C1x C    23.1300  -11.0386
            23  C1x C    21.9217  -11.7457
            24  C1b C    25.5724  -11.0600
            25  C1b C    26.7849  -11.7600
            26  O1a O    27.9973  -11.0600
            27  C5a C    24.3824  -17.3600
            28  C1a C    25.5949  -18.0600
            29  O5a O    24.3886  -15.9603
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  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   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    5  27 1
            31   27  28 1
            32   27  29 2


entry: D02680
name: --- - Pipotiazine palmitate (USAN) - Piportil depot (TN)
formula: C40H63N3O4S2
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        49
            1   C8x C    21.9944  -23.7623
            2   C8x C    23.1695  -23.0854
            3   C8y C    23.1695  -21.7247
            4   C8x C    21.9944  -21.0411
            5   C8y C    20.8123  -23.0854
            6   C8y C    20.8123  -21.7247
            7   N1y N    19.6331  -21.0411
            8   S2x S    19.6331  -23.7623
            9   C8y C    18.4537  -23.0854
            10  C8y C    18.4542  -21.7247
            11  C8x C    17.2752  -21.0407
            12  C8x C    16.0957  -21.7240
            13  C8x C    16.0953  -23.0847
            14  C8x C    17.2744  -23.7619
            15  C1b C    19.6295  -19.6873
            16  C1b C    20.8054  -19.0104
            17  C1b C    20.8054  -17.6566
            18  N1y N    21.9814  -16.9728
            19  C1x C    23.1592  -17.6538
            20  C1x C    24.3283  -16.9700
            21  C1y C    24.3267  -15.6121
            22  C1x C    23.1559  -14.9380
            23  C1x C    21.9798  -15.6149
            24  C1b C    25.5026  -14.9352
            25  C1b C    26.6787  -15.6054
            26  O7a O    27.8548  -14.9285
            27  C7a C    29.0307  -15.5985
            28  C1b C    30.8885  -14.9216
            29  C1a C    34.0226  -15.5916
            30  O7a O    29.0336  -16.9592
            31  S4a S    24.3494  -21.0419
            32  N1c N    25.5212  -21.7265
            33  C1a C    26.7010  -21.0437
            34  C1a C    25.5202  -23.0872
            35  O3c O    25.3044  -20.0770
            36  O3c O    23.3763  -20.0770
            37  C1b C    30.8885  -14.9216
            38  C1b C    30.8885  -14.9216
            39  C1b C    30.8885  -14.9216
            40  C1b C    30.8885  -14.9216
            41  C1b C    30.8885  -14.9216
            42  C1b C    30.8885  -14.9216
            43  C1b C    30.8885  -14.9216
            44  C1b C    30.8885  -14.9216
            45  C1b C    30.8885  -14.9216
            46  C1b C    30.8885  -14.9216
            47  C1b C    30.8885  -14.9216
            48  C1b C    30.8885  -14.9216
            49  C1b C    30.8885  -14.9216
BOND        52
            1    23  18 1
            2     1   2 2
            3    21  24 1
            4     2   3 1
            5    24  25 1
            6     9  10 2
            7    25  26 1
            8    10  11 1
            9    26  27 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   27  30 2
            14   14   9 1
            15    3  31 1
            16    5   6 2
            17   31  32 1
            18    7  15 1
            19   32  33 1
            20    6   7 1
            21   32  34 1
            22   15  16 1
            23   31  35 2
            24    7  10 1
            25   31  36 2
            26   16  17 1
            27    9   8 1
            28   17  18 1
            29    8   5 1
            30    3   4 2
            31    4   6 1
            32    5   1 1
            33   18  19 1
            34   19  20 1
            35   20  21 1
            36   21  22 1
            37   22  23 1
            38   28  29 1
            39   28  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  27 1


entry: D02681
name: --- - Piquindone hydrochloride (USAN)
formula: C15H22N2O. 2H2O. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        21
            1   C1x C     9.4500  -15.4700
            2   N1y N     9.4500  -16.8700
            3   C1x C    10.6624  -17.5700
            4   C1y C    11.8749  -16.8700
            5   C1y C    11.8749  -15.4700
            6   C1x C    10.6624  -14.7700
            7   C5x C    13.0873  -17.5700
            8   C8y C    14.2997  -16.8700
            9   C8y C    14.2997  -15.4700
            10  C1x C    13.0873  -14.7700
            11  C8y C    15.6312  -17.3026
            12  C8y C    16.4541  -16.1700
            13  N4x N    15.6312  -15.0374
            14  O5x O    13.0873  -18.9700
            15  C1a C    17.8500  -16.1700
            16  C1b C    16.0579  -18.6164
            17  C1a C    17.4012  -18.9024
            18  C1a C     8.2376  -17.5700
            19  X   Cl   22.7500  -16.5200
            20  O0  O    27.8600  -16.5200
            21  O0  O    27.8600  -16.5200
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    7  14 2
            17   12  15 1
            18   11  16 1
            19   16  17 1
            20    2  18 1


entry: D02682
name: --- - Remoxipride (USAN)
formula: C16H23BrN2O3
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C8x C    12.8800  -17.2900
            2   C8x C    12.8800  -18.6900
            3   C8y C    14.0924  -19.3900
            4   C8y C    15.3049  -18.6900
            5   C8y C    15.3049  -17.2900
            6   C8y C    14.0924  -16.5900
            7   C5a C    16.5424  -16.5900
            8   N1b N    17.7549  -17.2900
            9   C1b C    18.9860  -16.5790
            10  O5a O    16.5486  -15.1903
            11  O2a O    16.5360  -19.4010
            12  O2a O    14.0924  -15.1902
            13  C1a C    12.8632  -14.4803
            14  C1a C    16.5360  -20.8010
            15  C1y C    20.1912  -17.2747
            16  C1x C    20.3391  -18.6785
            17  C1x C    21.7199  -18.9716
            18  C1x C    22.4254  -17.7490
            19  N1y N    21.4806  -16.7002
            20  C1b C    21.7659  -15.3575
            21  C1a C    23.1090  -14.9212
            22  X   Br   14.0924  -20.7898
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    4  11 1
            12    6  12 1
            13   12  13 1
            14   11  14 1
            15   15   9 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23    3  22 1


entry: D02683
name: --- - Remoxipride hydrochloride (USAN)
formula: C16H23BrN2O3. HCl. H2O
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        24
            1   C8x C    15.3797  -20.5425
            2   C8x C    15.3797  -21.9393
            3   C8y C    16.6368  -22.6376
            4   C8y C    17.8240  -21.9393
            5   C8y C    17.8240  -20.5425
            6   C8y C    16.6368  -19.8442
            7   C5a C    19.0112  -19.8442
            8   N1b N    20.2683  -20.5425
            9   C1b C    21.4555  -19.8442
            10  O5a O    19.0110  -18.4475
            11  O2a O    19.0112  -22.6376
            12  O2a O    16.6368  -18.4475
            13  C1a C    15.3797  -17.7491
            14  C1a C    19.0112  -24.0344
            15  C1y C    22.6427  -20.5425
            16  C1x C    22.7824  -21.9393
            17  C1x C    24.1791  -22.2186
            18  C1x C    24.8775  -21.0314
            19  N1y N    23.9696  -19.9839
            20  C1b C    24.2489  -18.6570
            21  C1a C    25.5758  -18.1681
            22  X   Br   16.6368  -24.0344
            23  X   Cl   27.0355  -21.1706
            24  O0  O    27.3759  -23.2006
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    4  11 1
            12    6  12 1
            13   12  13 1
            14   11  14 1
            15   15   9 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23    3  22 1


entry: D02684
name: --- - Rimcazole hydrochloride (USAN)
formula: C21H27N3. 2HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        26
            1   C8y C    12.8800  -18.2700
            2   C8y C    12.8800  -16.8700
            3   C8x C    11.6676  -16.1700
            4   C8x C    10.4551  -16.8700
            5   C8x C    10.4551  -18.2700
            6   C8x C    11.6676  -18.9700
            7   N4y N    14.2115  -18.7026
            8   C8y C    15.0344  -17.5700
            9   C8y C    14.2115  -16.4374
            10  C8x C    16.4267  -17.4237
            11  C8x C    16.9962  -16.1447
            12  C8x C    16.1732  -15.0121
            13  C8x C    14.7809  -15.1584
            14  C1b C    14.6403  -20.0222
            15  C1b C    15.9994  -20.3111
            16  C1b C    16.4318  -21.6411
            17  N1y N    17.8163  -21.9353
            18  C1x C    18.2449  -23.2531
            19  C1y C    19.6144  -23.5438
            20  N1x N    20.5509  -22.5031
            21  C1y C    20.1222  -21.1853
            22  C1x C    18.7527  -20.8946
            23  C1a C    21.0318  -20.1741
            24  C1a C    20.0390  -24.8494
            25  X   Cl   26.6700  -18.2000
            26  X   Cl   26.6700  -18.2000
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16    7  14 1
            17   14  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   17  22 1
            26   21  23 1 #Up
            27   19  24 1 #Up


entry: D02685
name: --- - Seperidol hydrochloride (USAN)
formula: C22H23ClF4NO2. Cl
activity: Antipsychotic
kcf:
ATOM        31
            1   C8x C    11.3400  -15.6800
            2   C8y C    11.3400  -17.0800
            3   C8x C    12.5524  -17.7800
            4   C8x C    13.7649  -17.0800
            5   C8y C    13.7649  -15.6800
            6   C8x C    12.5524  -14.9800
            7   C5a C    15.0024  -14.9800
            8   C1b C    16.2149  -15.6800
            9   C1b C    17.4273  -14.9800
            10  C1b C    18.6397  -15.6800
            11  N2y N    19.8522  -14.9800 #+
            12  O5a O    15.0086  -13.5803
            13  X   F    10.1276  -17.7800
            14  C1x C    21.0853  -15.6922
            15  C1x C    22.2979  -14.9924
            16  C1z C    22.2981  -13.5924
            17  C1x C    21.0650  -12.8802
            18  C1x C    19.8524  -13.5800
            19  C8y C    23.5399  -12.8756
            20  C8x C    24.7391  -13.5683
            21  C8y C    25.9517  -12.8685
            22  C8y C    25.9520  -11.4685
            23  C8x C    24.7527  -10.7758
            24  C8x C    23.5402  -11.4756
            25  X   Cl   27.1729  -10.7637
            26  O1a O    23.5105  -14.2924
            27  C1d C    27.1827  -13.5795
            28  X   F    28.3951  -14.2795
            29  X   F    27.8827  -12.3671
            30  X   F    26.4827  -14.7920
            31  X   Cl   19.6700  -11.4800 #-
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13    2  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   11  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   16  26 1
            29   21  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1


entry: D02686
name: --- - Setoperone (USAN)
formula: C21H24FN3O2S
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C8x C    15.4000  -14.4200
            2   C8y C    15.4000  -15.8200
            3   C8x C    16.6124  -16.5200
            4   C8x C    17.8249  -15.8200
            5   C8y C    17.8249  -14.4200
            6   C8x C    16.6124  -13.7200
            7   C5a C    19.0624  -13.7200
            8   C1y C    20.2749  -14.4200
            9   C1x C    20.2749  -15.8198
            10  C1x C    21.4873  -16.5198
            11  N1y N    22.6997  -15.8198
            12  C1x C    22.6997  -14.4200
            13  C1x C    21.4873  -13.7200
            14  C1b C    23.8924  -16.5200
            15  C1b C    25.1049  -15.8200
            16  C8y C    26.3173  -16.5200
            17  C8y C    26.3173  -17.9200
            18  N5x N    27.5297  -18.6200
            19  C8y C    28.7422  -17.9200
            20  N4y N    28.7422  -16.5200
            21  C8y C    27.5297  -15.8200
            22  S2x S    30.0737  -18.3526
            23  C1x C    30.8966  -17.2200
            24  C1x C    30.0737  -16.0874
            25  O5x O    27.5297  -14.4201
            26  C1a C    25.1069  -18.6188
            27  O5a O    19.0686  -12.3203
            28  X   F    14.1876  -16.5200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  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 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   21  25 2
            29   17  26 1
            30    7  27 2
            31    2  28 1


entry: D02687
name: --- - Tioperidone hydrochloride (USAN)
formula: C25H32N4O2S. HCl
activity: Antipsychotic
kcf:
ATOM        33
            1   C1b C    17.1949  -11.4100
            2   C1b C    18.4073  -10.7100
            3   C1b C    19.6197  -11.4100
            4   N4y N    20.8173  -10.7185
            5   C8y C    22.0056  -11.4045
            6   C8y C    23.2180  -10.7045
            7   C8y C    23.2180   -9.3045
            8   N4x N    22.0297   -8.6185
            9   C8y C    20.8173   -9.3185
            10  O5x O    22.0057  -12.8098
            11  O5x O    19.5808   -8.6044
            12  C8x C    24.4304  -11.4045
            13  C8x C    25.6429  -10.7045
            14  C8x C    25.6429   -9.3045
            15  C8x C    24.4305   -8.6045
            16  C1b C    16.0014  -10.7207
            17  N1y N    14.8150  -11.4056
            18  C1x C    13.6234  -10.7173
            19  C1x C    12.4108  -11.4171
            20  N1y N    12.4106  -12.8171
            21  C1x C    13.6022  -13.5054
            22  C1x C    14.8148  -12.8056
            23  C8y C    11.1858  -13.5241
            24  C8y C     9.9781  -12.8267
            25  C8x C     8.7656  -13.5266
            26  C8x C     8.7654  -14.9266
            27  C8x C     9.9732  -15.6240
            28  C8x C    11.1857  -14.9241
            29  S2a S     9.9779  -11.4104
            30  C1b C     8.7895  -10.7242
            31  C1b C     8.7895   -9.3242
            32  C1a C     7.5942   -8.6337
            33  X   Cl   29.7500  -11.2000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    5  10 2
            11    9  11 2
            12    6  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    7  15 2
            17    1  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   17  22 1
            25   20  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1


entry: D02688
name: --- - Tiospirone hydrochloride (USAN)
formula: C24H32N4O2S. HCl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        32
            1   C1x C    11.5500  -16.1700
            2   N1y N    11.5500  -17.5700
            3   C1x C    12.7400  -18.2700
            4   C1x C    14.0000  -17.5700
            5   N1y N    14.0000  -16.1700
            6   C1x C    12.7400  -15.4700
            7   C8y C    10.3600  -18.2700
            8   C8y C     9.1000  -17.7100
            9   C8y C     8.1200  -18.7600
            10  S2x S     8.8200  -19.9500
            11  N5x N    10.2200  -19.6700
            12  C8x C     8.6100  -16.3800
            13  C8x C     7.2800  -16.1000
            14  C8x C     6.3700  -17.0800
            15  C8x C     6.7900  -18.4100
            16  C1b C    15.1900  -15.4700
            17  C1b C    16.4500  -16.1700
            18  C1b C    17.6400  -15.4700
            19  C1b C    18.8300  -16.1700
            20  N1y N    20.0900  -15.4700
            21  C1x C    21.2800  -16.1700
            22  C1x C    22.5400  -15.4700
            23  C1z C    22.5400  -14.0700
            24  C1x C    21.2800  -13.3700
            25  C1x C    20.0900  -14.0700
            26  C5x C    23.8000  -14.6300
            27  C1x C    24.7800  -13.5800
            28  C1x C    24.0800  -12.3900
            29  C5x C    22.6800  -12.6700
            30  O5x O    24.0793  -16.0019
            31  O5x O    21.6429  -11.7296
            32  X   Cl   29.4000  -16.1700
BOND        35
            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     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18    5  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   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   23  29 1
            34   26  30 2
            35   29  31 2


entry: D02689
name: --- - Ramelteon (JAN/USAN) - Rozerem (TN)
formula: C16H21NO2
activity: Treatment of sleep disorders
remark: Therapeutic category: 1129
kcf:
ATOM        19
            1   C8y C    20.8600  -14.7700
            2   C8x C    20.8600  -16.1700
            3   C8x C    22.0724  -16.8700
            4   C8y C    23.2849  -16.1700
            5   C8y C    23.2849  -14.7700
            6   C8y C    22.0724  -14.0700
            7   C1x C    21.7814  -12.7006
            8   C1x C    20.3890  -12.5542
            9   O2x O    19.8196  -13.8332
            10  C1x C    24.6164  -16.6026
            11  C1x C    25.4393  -15.4700
            12  C1y C    24.6164  -14.3374
            13  C1b C    25.0475  -13.0106
            14  C1b C    26.2724  -12.3200
            15  N1b N    27.4849  -13.0200
            16  C5a C    28.6973  -12.3200
            17  C1b C    29.9097  -13.0200
            18  C1a C    31.1222  -12.3200
            19  O5a O    28.6973  -10.9200
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     6   7 1
            8     7   8 1
            9     8   9 1
            10    1   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14    5  12 1
            15   12  13 1 #Down
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   16  19 2


entry: D02690
name: --- - Colestyramine (JAN) - Cholestyramine resin (USP) - Questran (TN)
formula: (C12H18N. Cl)n
activity: Antihyperlipidemic; Ion-exchange resin [bile salts]
remark: Therapeutic category: 2189
comment: bile acid-binding resin
kcf:
ATOM        16
            1   C8x C    13.0200  -12.8100
            2   C8x C    13.0200  -14.2100
            3   C8y C    14.2324  -14.9100
            4   C8x C    15.4449  -14.2100
            5   C8x C    15.4449  -12.8100
            6   C8y C    14.2324  -12.1100
            7   C1b C    14.2324  -10.7102
            8   C1a C    15.4280  -10.0198
            9   C1b C    14.2324  -16.3098
            10  N1d N    15.4280  -17.0002 #+
            11  C1a C    16.6405  -17.7002
            12  C1a C    14.7171  -18.2321
            13  C1a C    16.1165  -15.8072
            14  Z   *     9.7832   -9.5803
            15  Z   *    20.0452  -11.2652
            16  X   Cl   12.3900  -16.5200 #-
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     6   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    7  14 1
            15    8  15 1


entry: D02693
name: --- - Devazepide (USAN) - L 364718
formula: C25H20N4O2
activity: Antagonist [cholecystokinin]
remark: Same as: C11710
kcf:
ATOM        31
            1   C2y C    20.4334  -14.8494
            2   C8y C    19.5913  -13.7398
            3   C8y C    19.9265  -12.3830
            4   N1y N    21.1875  -11.8049
            5   N2x N    21.8392  -14.8746
            6   C5x C    22.4411  -12.4272
            7   C1y C    22.7276  -13.7959
            8   C8x C    18.9194  -11.4146
            9   C8x C    17.5774  -11.8027
            10  C8x C    17.2422  -13.1595
            11  C8x C    18.2493  -14.1276
            12  C8y C    19.7989  -16.0991
            13  C8x C    18.3973  -16.0991
            14  C1a C    21.2092  -10.4300
            15  C8x C    17.6973  -17.3116
            16  C8x C    18.3973  -18.5240
            17  C8x C    19.7989  -18.5240
            18  C8x C    20.4989  -17.3116
            19  N1b N    23.9401  -14.4959
            20  C5a C    25.1525  -13.7959
            21  O5x O    23.5503  -11.5695
            22  C8y C    26.3454  -14.4848
            23  O5a O    25.1527  -12.3902
            24  N4x N    26.3263  -15.8918
            25  C8y C    27.6516  -16.3430
            26  C8y C    28.4903  -15.2220
            27  C8x C    27.6833  -14.0780
            28  C8x C    29.8903  -15.2220
            29  C8x C    30.5766  -16.4101
            30  C8x C    29.8930  -17.5942
            31  C8x C    28.4902  -17.5943
BOND        35
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 1
            15    4  14 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21    7  19 1 #Up
            22   19  20 1
            23    6  21 2
            24   20  22 1
            25   20  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 2
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  25 2


entry: D02694
name: --- - Tifluadom
formula: C22H20FN3OS
remark: Same as: C11797
kcf:
ATOM        28
            1   C8y C    26.0984  -25.1618
            2   N1y N    27.3605  -24.5653
            3   C1y C    28.6217  -25.1743
            4   C1x C    28.9280  -26.5303
            5   C8y C    25.7833  -26.5351
            6   N2x N    28.0588  -27.6311
            7   C2y C    26.6574  -27.6292
            8   C8x C    25.0733  -24.2084
            9   C8x C    23.7350  -24.6194
            10  C8x C    23.4198  -25.9927
            11  C8x C    24.4450  -26.9462
            12  C8y C    26.0438  -28.9021
            13  C8x C    24.6438  -28.9021
            14  C8x C    23.9438  -30.1146
            15  C8x C    24.6438  -31.3270
            16  C8x C    26.0438  -31.3270
            17  C8y C    26.7438  -30.1146
            18  X   F    28.1399  -30.1145
            19  C1a C    27.3663  -23.1700
            20  C1b C    29.8424  -24.5000
            21  N1b N    31.0549  -25.2000
            22  C5a C    32.2673  -24.5000
            23  C8y C    33.4797  -25.2000
            24  O5a O    32.2673  -23.1000
            25  C8x C    33.6258  -26.5901
            26  S2x S    34.9931  -26.8808
            27  C8x C    35.6920  -25.6703
            28  C8x C    34.7567  -24.6315
BOND        31
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21    2  19 1
            22    3  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   23  28 1


entry: D02696
name: --- - Talampanel
formula: C19H19N3O3
remark: Same as: C13670
kcf:
ATOM        25
            1   C8y C    21.4109  -15.2870
            2   C1x C    22.6746  -14.6939
            3   C1y C    23.9342  -15.3064
            4   N1y N    24.2367  -16.6632
            5   C8y C    21.0920  -16.6593
            6   N2x N    23.3645  -17.7615
            7   C2y C    21.9631  -17.7557
            8   C8x C    20.3884  -14.3307
            9   C8y C    19.0491  -14.7381
            10  C8y C    18.7302  -16.1104
            11  C8x C    19.7527  -17.0666
            12  C8y C    21.3457  -19.0275
            13  C8x C    19.9429  -19.0212
            14  C8x C    19.2363  -20.2297
            15  C8y C    19.9296  -21.4460
            16  C8x C    21.3295  -21.4536
            17  C8x C    22.0361  -20.2451
            18  O2x O    17.8424  -14.0106
            19  C1x C    16.7777  -14.9335
            20  O2x O    17.3264  -16.2311
            21  N1a N    19.2398  -22.6258
            22  C1a C    25.0246  -14.4447
            23  C5a C    25.4320  -17.3593
            24  C1a C    26.6445  -16.6593
            25  O5a O    25.4294  -18.7592
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   10  20 1
            24   15  21 1
            25    3  22 1 #Up
            26    4  23 1
            27   23  24 1
            28   23  25 2


entry: D02697
name: --- - Valrubicin (USP) - Valstar (TN)
formula: C34H36F3NO13
activity: Antineoplastic
remark: Therapeutic category: 4235
kcf:
ATOM        51
            1   C8x C    21.8460  -12.6020
            2   C8x C    21.8460  -14.0023
            3   C8y C    23.0362  -14.7024
            4   C8y C    24.2965  -14.0023
            5   C8y C    24.2965  -12.6020
            6   C8x C    23.0362  -11.9019
            7   C5x C    25.4867  -14.7024
            8   C8y C    26.6769  -14.0023
            9   C8y C    26.6769  -12.6020
            10  C5x C    25.4867  -11.9019
            11  C8y C    27.9372  -14.7024
            12  C8y C    29.1274  -14.0023
            13  C8y C    29.1274  -12.6020
            14  C8y C    27.9372  -11.9019
            15  C1y C    30.3176  -14.7024
            16  C1x C    31.5778  -14.0023
            17  C1z C    31.5778  -12.6020
            18  C1x C    30.3176  -11.9019
            19  O2a O    23.0362  -16.1027
            20  C1a C    21.8460  -16.8028
            21  O5x O    25.4867  -16.1027
            22  O5x O    25.4867  -10.5016
            23  O1a O    27.9372  -10.5016
            24  O1a O    27.9372  -16.1027
            25  O2a O    30.3176  -16.1027
            26  C1y C    31.5078  -16.8028
            27  C5a C    32.7681  -11.9019
            28  C1b C    33.9583  -12.6020
            29  O7a O    35.1485  -11.9019
            30  O5a O    32.7681  -10.5016
            31  O1a O    32.7681  -13.3021
            32  C1x C    31.5078  -18.2031
            33  C1y C    32.7681  -18.9032
            34  C1y C    33.9583  -18.2031
            35  C1y C    33.9583  -16.8028
            36  O2x O    32.7681  -16.1027
            37  N1b N    32.7681  -20.3035
            38  C1a C    35.1485  -16.1027
            39  O1a O    35.1485  -18.9032
            40  C7a C    36.3593  -12.5879
            41  C1b C    37.5389  -11.8939
            42  C1b C    38.7452  -12.5774
            43  C1b C    39.9672  -11.8581
            44  C1a C    41.1755  -12.5419
            45  O7a O    36.3011  -13.9994
            46  C5a C    31.5511  -21.0061
            47  C1d C    30.3503  -20.3127
            48  O5a O    31.5512  -22.3999
            49  X   F    29.1379  -19.6127
            50  X   F    31.0629  -19.0779
            51  X   F    29.6636  -21.5028
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1
            42   35  38 1
            43   34  39 1
            44   29  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   40  45 2
            50   37  46 1
            51   46  47 1
            52   46  48 2
            53   47  49 1
            54   47  50 1
            55   47  51 1


entry: D02698
name: --- - Teniposide (USAN) - Vumon (TN)
formula: C32H32O13S
activity: Antineoplastic
remark: Same as: C11153 Therapeutic category: 4240
kcf:
ATOM        46
            1   C1y C    29.5400  -10.7800
            2   C1y C    28.3500  -11.4100
            3   C1y C    28.3500  -12.8100
            4   O2x O    29.5400  -13.5100
            5   O1a O    29.5400   -9.3800
            6   O1a O    27.1600  -10.7100
            7   O2a O    26.8800  -13.7200
            8   C1y C    30.8000  -11.4800
            9   C1y C    30.8000  -12.8800
            10  C1x C    31.9900  -13.5800
            11  O2x O    33.1800  -12.8800
            12  C1y C    33.1800  -11.4800
            13  O2x O    31.9900  -10.7800
            14  C8y C    34.3700  -10.7800
            15  C8x C    24.4300  -17.9200
            16  C8x C    24.4300  -15.1200
            17  C8y C    23.2400  -17.2200
            18  C8y C    23.2400  -15.8200
            19  O2x O    21.9100  -15.4000
            20  C1x C    21.0700  -16.5200
            21  O2x O    21.9100  -17.6400
            22  C8y C    25.6200  -15.8200
            23  C8y C    25.6200  -17.2200
            24  C1y C    26.8100  -17.9200
            25  C1y C    26.8800  -15.1200
            26  C1y C    28.0700  -15.8200
            27  C1y C    28.0700  -17.2200
            28  O7x O    30.2400  -16.5200
            29  O7x O    29.8200  -19.0400
            30  C1x C    29.4000  -15.4000
            31  C7x C    29.4000  -17.7100
            32  C8y C    26.8100  -19.3200
            33  C8x C    25.6200  -20.0200
            34  C8y C    25.6200  -21.3500
            35  C8y C    26.8100  -22.1200
            36  C8y C    28.0000  -21.4200
            37  C8x C    28.0700  -20.0200
            38  O2a O    29.2600  -22.1200
            39  O2a O    24.4300  -22.0500
            40  C1a C    30.4500  -21.4200
            41  C1a C    23.2400  -21.3500
            42  O1a O    26.8100  -23.4500
            43  S2x S    35.6300  -11.4100
            44  C8x C    36.6100  -10.3600
            45  C8x C    35.9100   -9.1700
            46  C8x C    34.5100   -9.4500
BOND        53
            1    28  30 1
            2     2   6 1 #Down
            3    31  29 2
            4    25   7 1 #Up
            5    12  14 1
            6    26  30 1
            7     1   2 1
            8    27  31 1
            9     3   7 1 #Up
            10   24  32 1 #Down
            11   17  15 2
            12   15  23 1
            13   22  16 1
            14   16  18 2
            15    2   3 1
            16   32  33 2
            17   33  34 1
            18   34  35 2
            19   35  36 1
            20   36  37 2
            21   37  32 1
            22    3   4 1
            23   36  38 1
            24    4   9 1
            25   34  39 1
            26   38  40 1
            27    1   5 1 #Up
            28   39  41 1
            29   17  18 1
            30   35  42 1
            31   18  19 1
            32   19  20 1
            33   20  21 1
            34   21  17 1
            35    8   1 1
            36    8   9 1
            37    9  10 1
            38   10  11 1
            39   22  23 2
            40   23  24 1
            41   24  27 1
            42   26  25 1
            43   25  22 1
            44   11  12 1
            45   43  44 1
            46   12  13 1
            47   13   8 1
            48   26  27 1
            49   31  28 1
            50   14  43 1
            51   44  45 2
            52   45  46 1
            53   46  14 2


entry: D02699
name: --- - Thiazesim hydrochloride (USAN) - Altinil(TN)
formula: C19H22N2OS. HCl
activity: Antidepressant
kcf:
ATOM        24
            1   X   Cl    5.9630  -12.9087
            2   S2x S     8.3609  -10.1305
            3   C8y C     7.5159   -9.0171
            4   C8y C     7.8522   -7.6555
            5   N1y N     9.1177   -7.0753
            6   C1y C     9.7717  -10.1559
            7   C5x C    10.3757   -7.6998
            8   C1x C    10.6633   -9.0734
            9   C8x C     6.8416   -6.6836
            10  C8x C     5.4949   -7.0731
            11  C8x C     5.1585   -8.4347
            12  C8x C     6.1691   -9.4063
            13  O5x O    11.4235   -6.7621
            14  C1b C     9.1392   -5.6820
            15  C1b C    10.1207   -4.6977
            16  N1c N    11.4732   -5.0719
            17  C1a C    12.4734   -4.0878
            18  C1a C    12.6884   -5.7735
            19  C8y C    10.3619  -11.4361
            20  C8x C    10.3619  -12.8393
            21  C8x C    11.5772  -13.5410
            22  C8x C    12.7924  -12.8393
            23  C8x C    12.7924  -11.4361
            24  C8x C    11.5772  -10.7344
BOND        25
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    7  13 2
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19    6  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   19  24 2


entry: D02700
name: --- - Taclamine hydrochloride (USAN)
formula: C21H23N. HCl
activity: Tranquilizer [minor]
kcf:
ATOM        23
            1   X   Cl   34.1865  -16.3354
            2   C8x C    23.5689  -17.4679
            3   C8x C    23.5689  -18.8836
            4   C8x C    24.7949  -19.5915
            5   C8y C    26.0210  -18.8836
            6   C8y C    26.0210  -17.4679
            7   C8x C    24.7949  -16.7601
            8   C1y C    27.2659  -16.7490
            9   C8y C    28.4846  -17.4525
            10  C8y C    28.4850  -18.8832
            11  C8x C    29.7111  -19.5908
            12  C8x C    30.9370  -18.8825
            13  C8x C    30.9365  -17.4517
            14  C8y C    29.7103  -16.7442
            15  C1x C    26.8242  -19.8769
            16  C1x C    27.8152  -19.8769
            17  C1y C    29.7104  -15.3289
            18  N1y N    28.4917  -14.6254
            19  C1x C    27.2658  -15.3333
            20  C1x C    30.9364  -14.6209
            21  C1x C    30.9363  -13.2052
            22  C1x C    29.7176  -12.5017
            23  C1x C    28.4916  -13.2097
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            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    5  15 1
            16   10  16 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21    8  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1


entry: D02701
name: --- - Talniflumate (USAN) - Somalgen (TN)
formula: C21H13F3N2O4
activity: Anti-inflammatory; Analgesic
kcf:
ATOM        30
            1   C8x C    21.9660  -17.4751
            2   C8x C    21.9660  -18.8726
            3   C8x C    23.1763  -19.5714
            4   C8y C    24.3866  -18.8726
            5   C8y C    24.3866  -17.4751
            6   C8x C    23.1763  -16.7763
            7   C7x C    25.7158  -19.3045
            8   O7x O    26.5372  -18.1739
            9   C1y C    25.7158  -17.0433
            10  O7x O    26.1461  -20.6289
            11  O7a O    26.1461  -15.7188
            12  C7a C    27.5561  -15.7282
            13  C8y C    28.2628  -14.5925
            14  O7a O    28.2468  -16.9431
            15  C8y C    29.6524  -14.5319
            16  N5x N    30.3592  -13.3264
            17  C8x C    29.6685  -12.1114
            18  C8x C    28.2791  -12.1020
            19  C8x C    27.5723  -13.3076
            20  N1b N    30.3466  -15.7532
            21  C8y C    31.7487  -15.7282
            22  C8x C    32.4689  -16.9259
            23  C8x C    33.8662  -16.9709
            24  C8x C    34.5433  -15.6784
            25  C8y C    33.8231  -14.4807
            26  C8x C    32.4258  -14.5057
            27  C1d C    34.5095  -13.2410
            28  X   F    35.2062  -11.9821
            29  X   F    35.7316  -13.9114
            30  X   F    33.2859  -12.5139
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  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   15  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1


entry: D02702
name: --- - Talibegron hydrochloride (USAN)
formula: C18H21NO4. HCl
activity: Treatment of obesity in dogs and cats [beta-adrenoreceptor agonist]
kcf:
ATOM        24
            1   C8x C    17.7840  -17.0892
            2   C8x C    17.7840  -18.4899
            3   C8x C    18.9971  -19.1903
            4   C8x C    20.2102  -18.4899
            5   C8y C    20.2102  -17.0892
            6   C8x C    18.9971  -16.3888
            7   C1c C    21.4484  -16.3888
            8   C1b C    22.6616  -17.0892
            9   N1b N    23.8746  -16.3888
            10  C1b C    25.0877  -17.0892
            11  C1b C    26.3009  -16.3888
            12  O2a O    27.5139  -17.0892
            13  C8y C    28.7270  -16.3888
            14  O1a O    21.4546  -14.9883
            15  C8x C    29.9272  -17.0819
            16  C8x C    31.1404  -16.3816
            17  C8y C    31.1405  -14.9808
            18  C8x C    29.9402  -14.2877
            19  C8x C    28.7271  -14.9880
            20  C1b C    32.3660  -14.2731
            21  C6a C    33.5747  -14.9710
            22  O6a O    34.7564  -14.2887
            23  O6a O    33.5751  -16.3884
            24  X   Cl   30.0407  -19.0502
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 1 #Up
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   13  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2


entry: D02703
name: --- - Tametraline hydrochloride (USAN)
formula: C17H19N. HCl
activity: Antidepressant
kcf:
ATOM        19
            1   C8x C    22.6814  -14.9813
            2   C8x C    22.6814  -16.3815
            3   C8x C    23.8939  -17.0815
            4   C8y C    25.1065  -16.3815
            5   C8y C    25.1065  -14.9813
            6   C8x C    23.8939  -14.2813
            7   C1y C    26.3190  -17.0815
            8   C1x C    27.5315  -16.3815
            9   C1x C    27.5315  -14.9813
            10  C1y C    26.3190  -14.2813
            11  N1b N    26.3190  -12.8812
            12  C1a C    27.5336  -12.1799
            13  C8y C    26.3190  -18.4800
            14  C8x C    25.1073  -19.1796
            15  C8x C    25.1073  -20.5796
            16  C8x C    26.3197  -21.2796
            17  C8x C    27.5314  -20.5800
            18  C8x C    27.5314  -19.1800
            19  X   Cl   29.8220  -16.8715
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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13   11  12 1
            14    7  13 1 #Up
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1


entry: D02704
name: --- - Tampramine fumarate (USAN)
formula: C23H24N4. C4H4O4
activity: Antidepressant
kcf:
ATOM        35
            1   C8x C    19.8100  -15.1200
            2   C8x C    19.8100  -16.5200
            3   C8x C    21.0000  -17.2200
            4   C8y C    22.2600  -16.5200
            5   C8y C    22.2600  -15.1200
            6   C8x C    21.0000  -14.4200
            7   N1y N    23.7300  -14.4200
            8   C8y C    24.9200  -15.1200
            9   C8y C    24.9200  -16.5200
            10  C8x C    26.1100  -17.2200
            11  C8x C    27.3700  -16.5200
            12  C8x C    27.3700  -15.1200
            13  N5x N    26.1100  -14.4200
            14  C2y C    22.7500  -17.5700
            15  N2x N    24.4300  -17.5700
            16  C1b C    23.7300  -12.9500
            17  C1b C    24.9900  -12.3200
            18  C1b C    26.1800  -13.0900
            19  N1c N    27.4400  -12.3900
            20  C1a C    28.6300  -13.1600
            21  C1a C    27.4400  -10.9900
            22  C8y C    22.7500  -18.9700
            23  C8x C    21.5600  -19.6700
            24  C8x C    21.5600  -21.0700
            25  C8x C    22.7500  -21.7700
            26  C8x C    23.9400  -21.0700
            27  C8x C    23.9400  -19.6700
            28  C6a C    33.1435  -17.1300
            29  C2b C    34.3433  -17.8256
            30  O6a O    31.9437  -17.8256
            31  O6a O    33.1435  -15.7448
            32  C2b C    35.5488  -17.1300
            33  C6a C    36.7485  -17.8256
            34  O6a O    37.9483  -17.1300
            35  O6a O    36.7485  -19.2108
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     5   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7   8 1
            15    4  14 1
            16   14  15 2
            17    9  15 1
            18    7  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   14  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   28  29 1
            32   28  30 1
            33   28  31 2
            34   29  32 2
            35   32  33 1
            36   33  34 1
            37   33  35 2


entry: D02705
name: --- - Alprostadil alfadex (JP15) - Tandetron (TN)
formula: (C36H60O30)x. C20H34O5
remark: Therapeutic category: 2190 2699
kcf:
ATOM        91
            1   C1y C     3.9130  -31.5651
            2   C1y C     3.9070  -32.9749
            3   C5x C     2.5730  -31.1340
            4   C1b C     5.1247  -30.8601
            5   C1y C     2.5904  -33.4060
            6   C2b C     5.1247  -33.6683
            7   C1x C     1.7515  -32.2757
            8   O5x O     2.1361  -29.8056
            9   C1b C     6.3366  -31.5651
            10  O1a O     2.1709  -34.7403
            11  C2b C     6.3366  -32.9749
            12  C1b C     7.5543  -30.8601
            13  C1c C     7.5543  -33.6683
            14  C1b C     8.7601  -31.5651
            15  C1b C     8.7660  -32.9749
            16  O1a O     7.5543  -35.0723
            17  C1b C     9.9777  -30.8601
            18  C1b C     9.9777  -33.6683
            19  C1b C    11.1954  -31.5651
            20  C1b C    11.1954  -32.9749
            21  C6a C    12.4073  -30.8601
            22  C1b C    12.4073  -33.6683
            23  O6a O    13.6190  -31.5709
            24  O6a O    12.3606  -29.4968
            25  C1a C    13.6250  -32.9749
            26  C1y C    21.0700  -26.6700
            27  C1y C    21.0700  -28.0700
            28  C1y C    22.2824  -28.7700
            29  O2x O    23.4949  -28.0700
            30  C1y C    23.4949  -26.6700
            31  C1y C    22.2824  -25.9700
            32  C1b C    25.1273  -28.7700
            33  C1y C    26.3397  -28.0700
            34  C1y C    26.3397  -26.6700
            35  O2x O    24.9173  -25.9700
            36  O2x O    27.5522  -28.7700
            37  C1y C    28.7646  -28.0700
            38  C1y C    28.7646  -26.6700
            39  C1y C    27.5522  -25.9700
            40  O1a O    22.2824  -24.5702
            41  O1a O    29.9811  -25.9677
            42  O1a O    19.8576  -25.9700
            43  O1a O    27.5522  -24.5703
            44  O1a O    25.1273  -30.1700
            45  O2x O    19.8576  -28.7700
            46  C1y C    19.8576  -30.6600
            47  O2x O    21.0700  -31.4300
            48  C1b C    22.2824  -30.7300
            49  C1b C    27.5522  -30.7300
            50  C1y C    28.7646  -31.4300
            51  C1y C    29.9770  -30.7300
            52  O2x O    29.9770  -28.7700
            53  C1y C    18.6452  -31.4300
            54  C1y C    18.6451  -32.8300
            55  C1y C    19.8575  -33.5300
            56  C1y C    21.0700  -32.8300
            57  O2x O    28.7646  -32.8300
            58  C1y C    29.9771  -33.5300
            59  C1y C    31.1895  -32.8300
            60  C1y C    31.1894  -31.4300
            61  O1a O    23.4779  -31.4204
            62  O1a O    26.3608  -31.4181
            63  O1a O    32.4246  -30.7165
            64  O1a O    17.4140  -33.5410
            65  O1a O    17.3990  -30.7450
            66  O2x O    19.8575  -35.3498
            67  O1a O    32.4246  -33.5434
            68  O2x O    29.9771  -35.3499
            69  C1b C    27.5522  -33.5300
            70  C1y C    27.5522  -35.3500
            71  C1y C    28.7647  -36.0500
            72  C1y C    21.0699  -36.0500
            73  O2x O    22.2824  -35.3500
            74  C1b C    22.2824  -33.5300
            75  O1a O    23.4780  -32.8396
            76  C1y C    21.0699  -37.4500
            77  C1y C    22.2823  -38.1501
            78  C1y C    23.4948  -37.4501
            79  C1y C    23.4948  -36.0501
            80  O2x O    26.3398  -36.0500
            81  C1y C    26.3398  -37.4500
            82  C1y C    27.5523  -38.1500
            83  C1y C    28.7647  -37.4500
            84  O1a O    19.8575  -38.1499
            85  O2x O    24.9359  -38.1611
            86  O1a O    27.5524  -39.5497
            87  O1a O    22.2822  -39.5498
            88  C1b C    24.7260  -35.3390
            89  O1a O    29.9811  -38.1523
            90  O1a O    26.3608  -32.8419
            91  O1a O    24.7353  -33.9502
BOND        97
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
            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   33  32 1 #Down
            33   33  34 1
            34   34  35 1 #Up
            35   30  35 1 #Up
            36   33  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   34  39 1
            41   31  40 1 #Up
            42   38  41 1 #Up
            43   26  42 1 #Down
            44   39  43 1 #Down
            45   32  44 1
            46   27  45 1 #Up
            47   46  45 1 #Up
            48   46  47 1
            49   28  48 1 #Down
            50   50  49 1 #Down
            51   51  50 1
            52   52  51 1 #Up
            53   37  52 1 #Up
            54   46  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   47  56 1
            59   50  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   51  60 1
            64   48  61 1
            65   49  62 1
            66   60  63 1 #Down
            67   54  64 1 #Down
            68   53  65 1 #Up
            69   55  66 1 #Up
            70   59  67 1 #Up
            71   58  68 1 #Up
            72   70  69 1 #Down
            73   70  71 1
            74   71  68 1 #Up
            75   72  66 1 #Up
            76   72  73 1
            77   56  74 1 #Down
            78   74  75 1
            79   72  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   73  79 1
            84   70  80 1
            85   80  81 1
            86   81  82 1
            87   82  83 1
            88   71  83 1
            89   76  84 1 #Up
            90   78  85 1 #Up
            91   81  85 1 #Up
            92   82  86 1 #Up
            93   77  87 1 #Down
            94   79  88 1 #Down
            95   83  89 1 #Down
            96   69  90 1
            97   88  91 1


entry: D02706
name: --- - Sodium guaiazulene sulfonate (JAN) - Azulene sulfonate sodium - Azunol (TN)
formula: C15H17O3S. Na. H2O
remark: Therapeutic category: 1319 2260 2323 2399
comment: Component of Hachiazule (TN), Marzulene-S(TN)
kcf:
ATOM        21
            1   C8y C    18.5500  -16.5900
            2   C8y C    18.1300  -15.2600
            3   C8y C    19.8800  -17.0800
            4   C8y C    17.4300  -17.4300
            5   C8x C    18.9000  -14.0700
            6   C8y C    16.7300  -15.2600
            7   C8x C    21.1400  -16.3800
            8   C8x C    16.3100  -16.5900
            9   S4a S    17.4300  -18.8300
            10  C8y C    20.3000  -13.9300
            11  C8x C    21.2800  -14.9800
            12  C1a C    15.9600  -14.1400
            13  O0  O    17.4300  -20.2300 #-
            14  O3c O    18.8300  -18.8300
            15  O3c O    16.0300  -18.8300
            16  C1c C    20.7933  -12.6198
            17  C1a C    22.1745  -12.3919
            18  C1a C    19.8942  -11.5241
            19  C1a C    19.9878  -18.4758
            20  Z   Na   18.9000  -20.8600 #+
            21  O0  O    28.6300  -16.8000
BOND        20
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     4   9 1
            5     5  10 1
            6     7  11 1
            7     6   8 2
            8    10  11 2
            9     6  12 1
            10    1   2 1
            11    9  13 1
            12    1   3 1
            13    9  14 2
            14    1   4 2
            15    9  15 2
            16    2   5 2
            17   10  16 1
            18   16  17 1
            19   16  18 1
            20    3  19 1


entry: D02707
name: --- - Hydroxocobalamin acetate (JP15) - Docelan (TN)
formula: C64H91CoN13O16P
remark: Therapeutic category: 3136
comment: Component of Dai medine (TN), Tridocelan (TN), Vitadan (TN), Vitaneurin (TN)
kcf:
ATOM        95
            1   O7a O     4.2695   -5.8004
            2   C7a C     4.9820   -5.3879
            3   C1a C     5.6945   -5.8004
            4   C1y C     3.5374  -10.1629
            5   C1z C     3.5374   -8.7458
            6   C1y C     3.1905  -10.8497
            7   N1y N     4.2967  -10.2749
            8   C1z C     3.1905   -8.0445
            9   N2x N     4.3078   -8.6228
            10  C1a C     2.7857   -8.9448
            11  C1z C     3.7474  -11.3956
            12  C1b C     2.3448  -10.8462
            13  C2y C     4.4307  -11.0342
            14  Z   Co    5.0056   -9.3932 #+
            15  C1y C     3.7474   -7.5022
            16  C1b C     2.4208   -8.0301
            17  C1a C     2.9880   -7.2962
            18  C2y C     4.4376   -7.8677
            19  C1b C     3.7398  -12.1694
            20  C1a C     4.4811  -11.5911
            21  C5a C     2.0698  -11.5732
            22  C2y C     5.1355  -11.3126
            23  C1b C     3.7585   -6.7283
            24  C5a C     2.0339   -7.3757
            25  C2y C     5.1355   -7.5961
            26  C1b C     3.0607  -12.5633
            27  N1a N     1.3105  -11.6961
            28  O5a O     2.5542  -12.1659
            29  C2y C     5.8333  -11.0128
            30  C1a C     5.1320  -12.0823
            31  C1b C     3.0931   -6.3345
            32  N1a N     1.2711   -7.3647
            33  O5a O     2.4311   -6.7034
            34  C2y C     5.8299   -7.8857
            35  C1a C     5.1320   -6.8154
            36  C5a C     3.0530  -13.3336
            37  C1y C     6.5056  -11.3776
            38  N2x N     5.9708  -10.2603
            39  C5a C     3.1034   -5.5839
            40  C1z C     6.5022   -7.5098
            41  N2x N     5.9811   -8.6518
            42  N1b N     2.3918  -13.7164
            43  O5a O     3.7219  -13.7309
            44  C1z C     7.0770  -10.8497
            45  C1b C     6.5850  -12.1625
            46  C2y C     6.7440  -10.1629
            47  N1a N     2.4388   -5.1853
            48  O5a O     3.7764   -5.2049
            49  C1y C     7.0694   -8.0121
            50  C1b C     6.4945   -6.7180
            51  C1a C     5.7462   -7.3031
            52  C2y C     6.7661   -8.7168
            53  C1b C     2.3918  -14.5116
            54  C1a C     7.8219  -10.6473
            55  C1a C     7.3624  -11.5876
            56  C1b C     7.2940  -12.4693
            57  C2x C     7.0480   -9.4361
            58  C1b C     7.8432   -8.0010
            59  C5a C     7.1634   -6.3165
            60  C1c C     1.6863  -14.9165
            61  C5a C     7.3624  -13.2397
            62  C1b C     8.2336   -7.3322
            63  N1a N     7.1565   -5.5685
            64  O5a O     7.8322   -6.7180
            65  O2b O     1.6863  -15.7305
            66  C1a C     0.9927  -14.5193
            67  N1a N     6.7336  -13.6839
            68  O5a O     8.0781  -13.5685
            69  C5a C     8.9999   -7.3288
            70  P1b P     0.9781  -16.1388
            71  N1a N     9.3867   -6.6599
            72  O5a O     9.4013   -8.0010
            73  O2b O     1.8315  -16.5147
            74  O3b O     0.4033  -16.7137
            75  O0  O     0.2658  -15.7305 #-
            76  C1y C     2.2757  -17.1365
            77  C1y C     2.0339  -17.8557
            78  C1y C     3.0385  -17.1400
            79  O2x O     2.6087  -18.2503
            80  C1b C     1.1917  -18.1342
            81  C1y C     3.2699  -17.8668
            82  O1a O     3.4904  -16.5326
            83  O1a O     1.0141  -19.0130
            84  N4y N     5.9708  -15.9398
            85  C8y C     6.6901  -15.7125
            86  C8x C     5.5148  -15.3324
            87  C8y C     6.6901  -14.9456
            88  C8x C     7.3478  -16.0807
            89  N5x N     5.9708  -14.7107
            90  C8x C     7.3478  -14.5663
            91  C8y C     8.0098  -15.7125
            92  C8y C     8.0098  -14.9456
            93  C1a C     8.6676  -16.0807
            94  C1a C     8.6676  -14.5663
            95  O7a O     4.9820   -4.5629
BOND        102
            1     2   3 1
            2     1   2 1
            3     4   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     5   9 1
            8     5  10 1 #Down
            9     6  11 1
            10    6  12 1 #Up
            11    7  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 1 #Up
            15    8  17 1 #Down
            16    9  18 2
            17   11  19 1 #Down
            18   11  20 1 #Up
            19   12  21 1
            20   13  22 2
            21   14   1 1
            22   15  23 1 #Down
            23   16  24 1
            24   18  25 1
            25   19  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 1
            30   23  31 1
            31   24  32 1
            32   24  33 2
            33   25  34 2
            34   25  35 1
            35   26  36 1
            36   29  37 1
            37   29  38 2
            38   31  39 1
            39   34  40 1
            40   34  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1 #Down
            45   38  46 1
            46   39  47 1
            47   39  48 2
            48   40  49 1
            49   40  50 1 #Up
            50   40  51 1 #Down
            51   41  52 2
            52   42  53 1
            53   44  54 1
            54   44  55 1
            55   45  56 1
            56   46  57 2
            57   49  58 1 #Down
            58   50  59 1
            59   53  60 1
            60   56  61 1
            61   58  62 1
            62   59  63 1
            63   59  64 2
            64   60  65 1
            65   60  66 1 #Up
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   65  70 1
            70   69  71 1
            71   69  72 2
            72   70  73 1
            73   70  74 2
            74   70  75 1
            75   76  73 1 #Up
            76   76  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Down
            80   78  81 1
            81   78  82 1 #Up
            82   80  83 1
            83   81  84 1 #Up
            84   84  85 1
            85   84  86 1
            86   85  87 2
            87   85  88 1
            88   86  89 2
            89   87  90 1
            90   88  91 2
            91   90  92 2
            92   91  93 1
            93   92  94 1
            94   11  13 1
            95   15  18 1
            96   44  46 1
            97   49  52 1
            98   52  57 1
            99   79  81 1
            100  87  89 1
            101  91  92 1
            102   2  95 2


entry: D02708
name: --- - Aluminum chlorohydroxy allantoinate (JAN) - Alcloxa (USAN) - Allantolox (TN)
formula: C4H5N4O3. 2AlH2O2. Cl
activity: Astringent; Keratolytic
remark: Therapeutic category: 2629 2649
kcf:
ATOM        18
            1   C5x C    24.7100  -15.8200
            2   C1y C    24.7100  -17.2200
            3   N2x N    26.0400  -17.6400
            4   C2y C    26.8800  -16.5200
            5   N1x N    26.0400  -15.4000
            6   N1b N    23.5200  -17.9200
            7   C5a C    22.2600  -17.2200
            8   N1a N    21.0700  -17.9200
            9   O5a O    22.2600  -15.8200
            10  O5x O    23.5900  -14.9800
            11  O0  O    28.2800  -16.5200 #-
            12  Z   Al   29.4700  -15.3300 #+
            13  O1a O    28.2800  -14.6300
            14  O1a O    30.7300  -14.6300
            15  Z   Al   29.4700  -17.7100 #+
            16  O1a O    28.2800  -18.4100
            17  O1a O    30.7300  -18.4100
            18  X   Cl   30.7300  -16.5200 #-
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 2
            11    4  11 1
            12   13  12 1
            13   12  14 1
            14   16  15 1
            15   15  17 1


entry: D02709
name: --- - Valdecoxib (USAN) - Bextra (TN)
formula: C16H14N2O3S
activity: Anti-inflammatory; Analgesic [cyclooxygenase (COX-2) inhibitor]
remark: Therapeutic category: 1149
kcf:
ATOM        22
            1   C8y C    27.1857  -14.0870
            2   C8x C    27.1857  -15.4896
            3   C8x C    28.4003  -16.1909
            4   C8y C    29.6151  -15.4896
            5   C8x C    29.6151  -14.0870
            6   C8x C    28.4003  -13.3857
            7   C8y C    30.8484  -16.2019
            8   C8x C    28.4003  -17.5933
            9   C8x C    27.1688  -18.3045
            10  C8x C    27.1690  -19.7071
            11  C8x C    28.3838  -20.4083
            12  C8x C    29.6153  -19.6971
            13  C8y C    29.6151  -18.2945
            14  C8y C    30.8482  -17.5820
            15  N5x N    32.1609  -18.0087
            16  O2x O    32.9723  -16.8923
            17  C8y C    32.1612  -15.7756
            18  C1a C    32.5967  -14.4356
            19  S4a S    25.9935  -13.3857
            20  N1a N    24.8013  -12.6844
            21  O3c O    26.6893  -12.1679
            22  O3c O    25.2976  -14.6034
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14   13  14 1
            15   14   7 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    7  17 2
            20   17  18 1
            21    1  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2


entry: D02710
name: --- - Tarazepide
formula: C28H24N4O2
kcf:
ATOM        34
            1   C8y C    25.3987   -5.6314
            2   N1y N    26.6609   -5.0352
            3   C5x C    27.9220   -5.6446
            4   C1y C    28.2279   -7.0007
            5   C8y C    25.0832   -7.0046
            6   N2x N    27.3584   -8.1012
            7   C2y C    25.9570   -8.0989
            8   O5x O    29.0107   -4.7800
            9   C8x C    24.3738   -4.6777
            10  C8x C    23.0354   -5.0884
            11  C8x C    22.7199   -6.4616
            12  C8x C    23.7448   -7.4153
            13  C8y C    25.3430   -9.3717
            14  C8x C    23.9430   -9.3717
            15  C8x C    23.2430  -10.5842
            16  C8x C    23.9430  -11.7966
            17  C8x C    25.3430  -11.7966
            18  C8x C    26.0430  -10.5842
            19  C1a C    26.6672   -3.6400
            20  N1b N    29.4224   -7.7000
            21  C5a C    30.6349   -7.0000
            22  C8y C    31.8473   -7.7000
            23  O5a O    30.6349   -5.6002
            24  N4y N    31.9937   -9.0926
            25  C8y C    33.3634   -9.3837
            26  C8y C    34.0635   -8.1711
            27  C8x C    33.1265   -7.1305
            28  C8y C    34.0634  -10.5962
            29  C8x C    35.4634  -10.5962
            30  C8x C    36.1635   -9.3835
            31  C8x C    35.4635   -8.1711
            32  C1x C    31.2634  -10.5962
            33  C1x C    31.9634  -11.8086
            34  C1x C    33.3634  -11.8086
BOND        39
            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     3   8 2
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22    4  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   22  27 2
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   24  32 1
            37   32  33 1
            38   33  34 1
            39   28  34 1


entry: D02711
name: --- - Propylene glycolate cefatrizine (JP15) - Seapuron (TN)
formula: C18H18N6O5S2. C3H8O2
remark: Therapeutic category: 6132
kcf:
ATOM        36
            1   C1a C    37.0734  -15.8780
            2   C1c C    38.2850  -16.5775
            3   C1b C    39.4966  -15.8780
            4   O1a O    40.7081  -16.5775
            5   O1a O    38.2850  -17.9763
            6   C1y C    26.1688  -13.9837
            7   N1y N    26.1688  -15.3825
            8   C2y C    27.3802  -16.0817
            9   C2y C    28.5917  -15.3825
            10  C1x C    28.5917  -13.9837
            11  S2x S    27.3802  -13.2843
            12  C1y C    24.7699  -13.9837
            13  C5x C    24.7699  -15.3825
            14  N1b N    23.5587  -13.2843
            15  C5a C    22.3472  -13.9837
            16  O5a O    22.3472  -15.3825
            17  O5x O    23.5587  -16.0817
            18  C1c C    21.1358  -13.2843
            19  C1b C    29.8216  -16.0929
            20  C6a C    27.3802  -17.4803
            21  O6a O    26.1520  -18.1896
            22  O6a O    28.5747  -18.1701
            23  C8y C    19.9049  -13.9954
            24  C8x C    18.6950  -13.2968
            25  C8x C    17.4851  -13.9954
            26  C8y C    17.4851  -15.3924
            27  C8x C    18.6950  -16.0909
            28  C8x C    19.9049  -15.3924
            29  N1a N    21.1358  -11.8809
            30  S2a S    31.0380  -15.3909
            31  C8y C    32.2491  -16.0904
            32  N4x N    32.6862  -17.4170
            33  N5x N    34.0860  -17.4149
            34  N5x N    34.5165  -16.0831
            35  C8x C    33.3829  -15.2621
            36  O1a O    16.2814  -16.0874
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20    8  20 1
            21   20  21 2
            22   20  22 1
            23   18  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   18  29 1 #Up
            31   19  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   31  35 2
            38   26  36 1


entry: D02712
name: --- - Tibezonium iodide
formula: C28H32N3S2. I
kcf:
ATOM        34
            1   C8y C     5.2140  -26.1100
            2   N2x N     6.4611  -25.4829
            3   C2y C     7.7369  -26.0609
            4   C1x C     8.0762  -27.4090
            5   C8y C     4.9325  -27.4906
            6   C2y C     7.2341  -28.5306
            7   N2x N     5.8331  -28.5630
            8   C8x C     4.1659  -25.1819
            9   C8x C     2.8380  -25.6255
            10  C8x C     2.5565  -27.0061
            11  C8x C     3.6047  -27.9342
            12  C8y C     8.7151  -24.9036
            13  C8x C     9.8958  -25.6130
            14  C8x C    11.1203  -24.9342
            15  C8y C    11.1446  -23.5344
            16  C8x C     9.9638  -22.8251
            17  C8x C     8.7394  -23.5039
            18  S2a S    12.3424  -22.8200
            19  C8y C    13.5549  -23.5200
            20  C8x C    13.5549  -24.9198
            21  C8x C    14.7673  -25.6198
            22  C8x C    15.9797  -24.9198
            23  C8x C    15.9797  -23.5200
            24  C8x C    14.7673  -22.8200
            25  S2a S     7.8813  -29.7885
            26  C1b C     9.2813  -29.7885
            27  C1b C    10.0019  -31.0371
            28  N1d N    11.4019  -31.0371 #+
            29  C1a C    12.8019  -31.0371
            30  C1b C    11.4019  -29.6371
            31  C1b C    11.4019  -32.4371
            32  C1a C    12.6322  -28.9271
            33  C1a C    10.2072  -33.1265
            34  X   I    16.4500  -29.1900 #-
BOND        36
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    3  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28    6  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35   30  32 1
            36   31  33 1


entry: D02713
name: --- - Carpipramine hydrochloride (JAN) - Carpipramine dihydrochloride (USAN) - Defekton (TN)
formula: C28H38N4O. 2HCl. H2O
remark: Therapeutic category: 1179
kcf:
ATOM        36
            1   C1x C     8.8900  -22.8200
            2   C8y C     8.0500  -21.7000
            3   C8y C     8.4000  -20.3700
            4   N1y N     9.6600  -19.7400
            5   C1x C    10.2900  -22.8200
            6   C8y C    10.8500  -20.3700
            7   C8y C    11.1300  -21.7700
            8   C8x C     7.3500  -19.3900
            9   C8x C     6.0200  -19.7400
            10  C8x C     5.6700  -21.1400
            11  C8x C     6.7200  -22.1200
            12  C8x C    12.4600  -22.1900
            13  C8x C    13.5100  -21.2800
            14  C8x C    13.2300  -19.8800
            15  C8x C    11.9000  -19.4600
            16  C1b C     9.6600  -18.3400
            17  C1b C    10.8500  -17.6400
            18  C1b C    12.0653  -18.3351
            19  N1y N    13.2537  -17.6423
            20  C1x C    14.4501  -18.3265
            21  C1x C    15.6597  -17.6216
            22  C1z C    15.6540  -16.2216
            23  C1x C    14.4577  -15.5374
            24  C1x C    13.2481  -16.2423
            25  N1y N    16.8746  -15.5100
            26  C1x C    18.0993  -16.2099
            27  C1x C    19.3087  -15.5046
            28  C1x C    19.3025  -14.1046
            29  C1x C    18.0778  -13.4047
            30  C1x C    16.8684  -14.1100
            31  C5a C    16.8540  -17.4916
            32  O5a O    16.9013  -18.8996
            33  N1a N    18.1695  -16.9791
            34  X   Cl   16.5200  -20.9300
            35  O0  O    20.5100  -20.9300
            36  X   Cl   16.5200  -20.9300
BOND        37
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 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    4  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   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   22  31 1
            36   31  32 2
            37   31  33 1


entry: D02714
name: --- - Everolimus (JAN/USAN)
formula: C53H83NO14
activity: Immunosuppressant
remark: Therapeutic category: 3999
kcf:
ATOM        68
            1   N1y N    25.3299  -11.1251
            2   C1y C    26.5195  -10.4254
            3   C5x C    25.3299  -12.5244
            4   C1x C    24.0705  -10.4254
            5   C7x C    27.7089  -11.1251
            6   C1x C    26.5195   -9.0261
            7   C5x C    24.0705  -13.2241
            8   O5x O    26.5195  -13.2241
            9   C1x C    24.0705   -9.0261
            10  O7x O    28.8983  -10.4254
            11  O7x O    27.7089  -12.2447
            12  C1x C    25.3299   -8.2564
            13  C1z C    24.0705  -14.6235
            14  O5x O    22.8811  -12.4545
            15  C1y C    30.1578  -11.1251
            16  O2x O    25.2599  -15.3232
            17  C1y C    22.8110  -15.3232
            18  O1a O    24.0705  -16.0229
            19  C1c C    31.3473  -10.4254
            20  C1x C    30.1578  -12.5244
            21  C1y C    25.2599  -16.7226
            22  C1x C    22.8110  -16.6526
            23  C1a C    21.6216  -14.5535
            24  C1b C    32.6067  -11.1251
            25  C1a C    31.3473   -9.0261
            26  C5x C    31.3473  -13.2241
            27  C1x C    26.4495  -17.4223
            28  C1x C    24.0705  -17.4223
            29  C1y C    33.7962  -10.4254
            30  C1y C    31.3473  -14.6235
            31  O5x O    32.6067  -12.4545
            32  C1y C    26.4495  -18.8217
            33  C1x C    34.9857  -11.1251
            34  C1x C    33.7962   -9.0261
            35  C2x C    32.6067  -15.3232
            36  C1a C    30.1578  -15.3232
            37  C2y C    27.6389  -19.5214
            38  O2a O    25.2599  -19.5214
            39  C1y C    36.1752  -10.4254
            40  C1x C    34.9857   -8.3264
            41  C2y C    32.6067  -16.6526
            42  C2x C    27.6389  -20.9208
            43  C1a C    28.8983  -18.8217
            44  C1a C    25.2599  -20.9208
            45  C1y C    36.1752   -9.0261
            46  O2a O    37.4346  -11.1251
            47  C1y C    33.7962  -17.3523
            48  C1a C    31.3473  -17.3523
            49  C2x C    28.8284  -21.6205
            50  O2a O    37.4346   -8.2564
            51  C1b C    38.6241  -10.4254
            52  C1y C    33.7962  -18.7517
            53  O1a O    34.9857  -16.6526
            54  C2x C    28.8284  -23.0198
            55  C5x C    34.9857  -19.4514
            56  O2a O    32.5368  -19.4514
            57  C2x C    30.0879  -23.7195
            58  C1y C    34.9857  -20.8508
            59  O5x O    36.1752  -18.7517
            60  C1a C    32.5368  -20.8508
            61  C2x C    31.2773  -23.0198
            62  C1x C    33.7962  -21.5505
            63  C1a C    36.1752  -21.5505
            64  C1y C    32.6767  -23.0198
            65  C1a C    33.0265  -24.3493
            66  C1b C    39.8136  -11.1251
            67  O1a O    41.0031  -10.4254
            68  C1a C    38.6689   -8.9486
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            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    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1
            69   51  66 1
            70   66  67 1
            71   50  68 1


