# drugs

entry: D02715
name: --- - Balsalazide disodium (USAN) - Colazide (TN)
formula: C17H13N3O6. 2H2O. 2Na
activity: Anti-inflammatory [gastrointestinal]
remark: Therapeutic category: 2399
kcf:
ATOM        30
            1   C8y C    45.8756  -16.8673
            2   C8x C    45.8406  -18.2774
            3   N2b N    44.6584  -16.1651
            4   C8x C    47.1101  -16.2003
            5   C8y C    47.0458  -19.0091
            6   N2b N    43.4471  -16.8673
            7   C8x C    48.3157  -16.9259
            8   C8y C    48.2806  -18.3303
            9   C6a C    47.0108  -20.4193
            10  C8y C    42.2240  -16.1711
            11  O1a O    49.4860  -19.0677
            12  O6a O    45.7760  -21.0864
            13  O0  O    48.2163  -21.1449 #-
            14  C8x C    42.2240  -14.7607
            15  C8x C    41.0127  -16.8673
            16  C8x C    41.0127  -14.0527
            17  C8x C    39.7897  -16.1711
            18  C8y C    39.7897  -14.7607
            19  C5a C    38.5779  -14.0620
            20  N1b N    37.3736  -14.7585
            21  O5a O    38.5771  -12.6593
            22  C1b C    36.1812  -14.0709
            23  C1b C    34.9845  -14.7630
            24  C6a C    33.7881  -14.0732
            25  O0  O    32.5935  -14.7641 #-
            26  O6a O    33.7870  -12.6594
            27  Z   Na   30.2732  -14.7907 #+
            28  Z   Na   50.1654  -21.1101 #+
            29  O0  O    37.5897  -18.8552
            30  O0  O    37.5897  -18.8552
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            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    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    7   8 2
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2


entry: D02716
name: --- - Pregabalin (USAN) - Lyrica (TN)
formula: C8H17NO2
activity: Anticonvulsant
remark: Therapeutic category: 1129
kcf:
ATOM        11
            1   C1c C    22.4413  -19.6552
            2   C1b C    22.4472  -18.2475
            3   C1b C    21.2605  -20.3882
            4   C6a C    21.1381  -17.6077
            5   N1a N    20.0330  -19.7308
            6   O6a O    21.1442  -16.2174
            7   O6a O    19.9690  -18.3581
            8   C1b C    23.6879  -20.3119
            9   C1c C    24.8890  -19.5551
            10  C1a C    26.1125  -20.1995
            11  C1a C    24.9038  -18.1345
BOND        10
            1     1   2 1
            2     1   3 1 #Down
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1


entry: D02717
name: --- - Valnoctamide (USAN) - Axiquel (TN)
formula: C8H17NO
activity: Tranquilizer
kcf:
ATOM        10
            1   C1c C    20.0673  -15.7384
            2   C1b C    20.0673  -14.3602
            3   C1c C    18.8585  -16.4567
            4   C5a C    21.2704  -16.4567
            5   C1a C    18.8527  -13.6535
            6   C1b C    17.6496  -15.7384
            7   N1a N    21.2704  -17.8525
            8   O5a O    22.4792  -15.7384
            9   C1a C    16.4467  -16.4567
            10  C1a C    18.8583  -17.8497
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     3  10 1


entry: D02718
name: --- - Valrocemide (USAN)
formula: C10H20N2O2
activity: Antiepileptic; Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        14
            1   C1a C    15.2600  -11.2700
            2   C1b C    15.2600  -12.6700
            3   C1b C    16.4724  -13.3700
            4   C1c C    17.6849  -12.6700
            5   C1b C    17.6849  -11.2700
            6   C1b C    16.4724  -10.5700
            7   C1a C    14.0476  -13.3700
            8   C5a C    18.9160  -13.3810
            9   O5a O    20.1212  -12.6853
            10  N1b N    18.9157  -14.7699
            11  C1b C    20.1162  -15.4634
            12  C5a C    21.3062  -14.7765
            13  N1a N    22.4960  -15.4638
            14  O5a O    21.3066  -13.3703
BOND        13
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     2   7 1
            7     4   8 1
            8     8   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: D02719
name: --- - Rosaprostol
formula: C18H34O3
remark: Therapeutic category: 2329
kcf:
ATOM        21
            1   C1y C    25.0666  -17.7162
            2   C1y C    25.0666  -16.3157
            3   C1y C    23.7346  -15.8829
            4   C1x C    22.9114  -17.0159
            5   C1x C    23.7346  -18.1490
            6   O1a O    23.3057  -14.5628
            7   C1b C    26.2795  -15.6154
            8   C1b C    27.4925  -16.3157
            9   C1b C    28.7054  -15.6154
            10  C1b C    29.9182  -16.3157
            11  C1b C    31.1312  -15.6154
            12  C1b C    32.3441  -16.3157
            13  C6a C    33.5570  -15.6154
            14  O6a O    34.7699  -16.3157
            15  C1b C    26.2795  -18.4165
            16  C1b C    27.4925  -17.7162
            17  C1b C    28.7054  -18.4165
            18  C1b C    29.9182  -17.7162
            19  C1b C    31.1312  -18.4165
            20  C1a C    32.3441  -17.7162
            21  O6a O    33.5570  -14.2149
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Either
            7     2   7 1 #Down
            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    1  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  21 2


entry: D02720
name: --- - Beraprost (USAN)
formula: C24H30O5
activity: Platelet aggregation inhibitor
remark: Therapeutic category: 3399
kcf:
ATOM        29
            1   C8y C    18.5461  -16.8278
            2   C8y C    19.2442  -18.0844
            3   C8x C    20.7103  -18.0844
            4   C8x C    21.4084  -16.8278
            5   C8x C    20.6405  -15.5712
            6   C8y C    19.2442  -15.5712
            7   C1y C    18.5461  -19.2712
            8   C1y C    17.2197  -18.8524
            9   C1y C    18.5461  -20.6675
            10  O2x O    17.2197  -17.4561
            11  C1x C    16.4517  -19.9694
            12  C1y C    17.2895  -21.0864
            13  C2b C    19.7329  -21.3656
            14  O1a O    16.8008  -22.4826
            15  C2b C    20.9197  -20.6675
            16  C1c C    22.1065  -21.3656
            17  C1c C    23.2934  -20.6675
            18  O1a O    22.1065  -22.7619
            19  C1b C    24.4802  -21.3656
            20  C3b C    25.7369  -20.6675
            21  C1a C    23.2934  -19.2712
            22  C1b C    18.5461  -14.3844
            23  C3b C    26.9237  -19.9694
            24  C1a C    28.1105  -19.2712
            25  C1b C    17.1499  -14.3844
            26  C1b C    16.4517  -13.1976
            27  C6a C    15.0555  -13.1976
            28  O6a O    14.3574  -12.0107
            29  O6a O    14.3574  -14.3844
BOND        31
            1     7   9 1
            2     7   2 1 #Down
            3     8  10 1 #Down
            4     8  11 1
            5     9  12 1
            6     9  13 1 #Up
            7    12  14 1 #Down
            8    13  15 2
            9    15  16 1
            10   16  17 1
            11   16  18 1 #Down
            12   17  19 1
            13   19  20 1
            14   10   1 1
            15   11  12 1
            16    5   6 2
            17   17  21 1
            18    6   1 1
            19    6  22 1
            20    1   2 2
            21    2   3 1
            22    3   4 2
            23    4   5 1
            24   20  23 3
            25    7   8 1
            26   23  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: D02721
name: --- - Iloprost - Ventavis (TN)
formula: C22H32O4
kcf:
ATOM        26
            1   C1y C    26.5419  -19.0470
            2   C1y C    26.5419  -17.6464
            3   C1y C    25.2098  -17.2136
            4   C1x C    24.3866  -18.3467
            5   C1y C    25.2098  -19.4798
            6   C1x C    27.3652  -16.5133
            7   C2y C    26.5419  -15.3801
            8   C1x C    25.2098  -15.8130
            9   O1a O    24.7808  -20.8000
            10  C2b C    26.9674  -14.0710
            11  C2b C    27.7549  -19.7473
            12  C2b C    28.9679  -19.0470
            13  C1c C    30.1809  -19.7473
            14  C1c C    31.3938  -19.0470
            15  C1b C    32.6068  -19.7473
            16  C3b C    33.8198  -19.0470
            17  O1a O    30.1809  -21.1479
            18  C1a C    31.3938  -17.6465
            19  C3b C    35.0327  -18.3467
            20  C1a C    36.2458  -17.6464
            21  C1b C    26.0299  -13.0295
            22  C1b C    24.6818  -13.3158
            23  C1b C    23.7255  -12.2532
            24  C6a C    22.3697  -12.5409
            25  O6a O    21.4163  -11.4811
            26  O6a O    21.9356  -13.8751
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     3   8 1 #Down
            10    5   9 1 #Down
            11    7  10 2
            12    1  11 1 #Up
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 1 #Down
            19   14  18 1
            20   16  19 3
            21   19  20 1
            22   10  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2


entry: D02722
name: --- - Limaprost
formula: C22H36O5
kcf:
ATOM        27
            1   C1y C    15.8900  -14.8400
            2   C1y C    15.8900  -13.4400
            3   C5x C    14.5585  -13.0074
            4   C1x C    13.7356  -14.1400
            5   C1y C    14.5585  -15.2726
            6   O5x O    14.1297  -11.6878
            7   O1a O    14.1297  -16.5922
            8   C1b C    17.1024  -12.7400
            9   C1b C    18.3149  -13.4400
            10  C1b C    19.5273  -12.7400
            11  C1b C    20.7397  -13.4400
            12  C2b C    21.9522  -12.7400
            13  C2b C    23.1646  -13.4400
            14  C6a C    24.3770  -12.7400
            15  O6a O    25.5895  -13.4400
            16  C2b C    17.1024  -15.5400
            17  C2b C    18.3149  -14.8400
            18  C1c C    19.5273  -15.5400
            19  C1b C    20.7397  -14.8400
            20  C1c C    21.9522  -15.5400
            21  C1b C    23.1646  -14.8400
            22  C1b C    24.3770  -15.5400
            23  C1b C    25.5895  -14.8400
            24  C1a C    26.8019  -15.5400
            25  O6a O    24.3770  -11.3401
            26  O1a O    19.5273  -16.9400
            27  C1a C    21.9522  -16.9397
BOND        27
            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 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Up
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   14  25 2
            26   18  26 1 #Down
            27   20  27 1 #Down


entry: D02723
name: --- - Ecraprost (USAN)
formula: C28H48O6
activity: Treatment of peripheral arterial occlusive disease
kcf:
ATOM        34
            1   C1y C    25.5568  -17.5765
            2   C2y C    25.5568  -16.1760
            3   C2y C    24.2248  -15.7432
            4   C1x C    23.4017  -16.8763
            5   C1y C    24.2248  -18.0093
            6   C2b C    26.7697  -18.2768
            7   C2b C    27.9827  -17.5765
            8   C1c C    29.1956  -18.2768
            9   C1b C    30.4085  -17.5765
            10  C1b C    31.6215  -18.2768
            11  C1b C    32.8344  -17.5765
            12  C1b C    34.0473  -18.2768
            13  C1a C    35.2603  -17.5765
            14  C1b C    26.7697  -15.4757
            15  C1b C    27.9827  -16.1760
            16  C7a C    29.1956  -15.4757
            17  O7a O    30.4085  -16.1760
            18  C1b C    31.6215  -15.4757
            19  C1b C    32.8344  -16.1760
            20  C1b C    34.0473  -15.4757
            21  C1a C    35.2603  -16.1760
            22  O1a O    23.7958  -19.3295
            23  O1a O    29.1956  -19.6774
            24  O7a O    24.2248  -14.3432
            25  C7a C    23.0118  -13.6428
            26  C1b C    21.8100  -14.3367
            27  C1b C    20.6258  -13.6531
            28  O7a O    23.0118  -12.2501
            29  C1a C    19.4330  -14.3420
            30  O7a O    29.1957  -14.0700
            31  C1b C    26.7697  -15.4757
            32  C1b C    27.9827  -16.1760
            33  C1b C    26.7697  -15.4757
            34  C1b C    27.9827  -16.1760
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            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   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19    5  22 1 #Down
            20    8  23 1 #Down
            21    3  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   25  28 2
            26   27  29 1
            27   16  30 2
            28    2  14 1
            29   14  15 1
            30   15  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  16 1


entry: D02724
name: --- - Bimatoprost (USAN) - Lumigan (TN)
formula: C25H37NO4
remark: Therapeutic category: 1319
activity:
Lowers intraocular pressure (IOP) in patients with open angle glaucoma or ocular hypertension [syntheic prostamide analog]

kcf:
ATOM        30
            1   C1y C    11.4800  -17.9900
            2   C1y C    11.4800  -16.5900
            3   C1y C    10.1485  -16.1574
            4   C1x C     9.3256  -17.2900
            5   C1y C    10.1485  -18.4226
            6   O1a O     9.7197  -14.8378
            7   O1a O     9.7197  -19.7422
            8   C1b C    12.6924  -15.8900
            9   C2b C    13.9049  -16.5900
            10  C2b C    12.6924  -18.6900
            11  C2b C    13.9049  -17.9900
            12  C1c C    15.1173  -18.6900
            13  C1b C    16.3297  -17.9900
            14  C1b C    17.5422  -18.6900
            15  C2b C    15.3049  -16.5900
            16  C1b C    16.5424  -15.8900
            17  C1b C    17.7549  -16.5900
            18  C1b C    18.9673  -15.8900
            19  C5a C    20.1797  -16.5900
            20  N1b N    21.3922  -15.8900
            21  C1b C    22.6046  -16.5900
            22  O1a O    15.1173  -20.0900
            23  C8y C    17.5422  -20.0900
            24  C8x C    16.3508  -20.7781
            25  C8x C    16.3510  -22.1781
            26  C8x C    17.5636  -22.8779
            27  C8x C    18.7550  -22.1898
            28  C8x C    18.7547  -20.7898
            29  O5a O    20.1797  -17.9899
            30  C1a C    23.8211  -15.8877
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    1  10 1 #Up
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            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   12  22 1 #Down
            23   14  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   19  29 2
            31   21  30 1


entry: D02725
name: --- - Sulprostone (USAN)
formula: C23H31NO7S
activity: Prostaglandin
remark: Therapeutic category: 2499
kcf:
ATOM        32
            1   C1y C    15.1200  -12.1100
            2   C1y C    15.1200  -10.7100
            3   C5x C    13.7885  -10.2774
            4   C1x C    12.9656  -11.4100
            5   C1y C    13.7885  -12.5426
            6   C1b C    16.3324  -10.0100
            7   C2b C    17.5449  -10.7100
            8   C2b C    16.3324  -12.8100
            9   C2b C    17.5449  -12.1100
            10  C1c C    18.7573  -12.8100
            11  C1b C    19.9697  -12.1100
            12  O2a O    21.1822  -12.8100
            13  C8y C    21.1822  -14.2100
            14  C8x C    19.9908  -14.8981
            15  C8x C    19.9910  -16.2981
            16  C8x C    21.2036  -16.9979
            17  C8x C    22.3950  -16.3098
            18  C8x C    22.3947  -14.9098
            19  O1a O    18.7573  -14.2100
            20  C2b C    18.9449  -10.7100
            21  C1b C    20.1824  -10.0100
            22  C1b C    21.3949  -10.7100
            23  C1b C    22.6073  -10.0100
            24  C5a C    23.8197  -10.7100
            25  N1b N    25.0322  -10.0100
            26  S4a S    26.2446  -10.7100
            27  C1a C    27.4570  -10.0100
            28  O5a O    23.8197  -12.1099
            29  O3c O    25.2547  -11.6999
            30  O3c O    27.2346  -11.6999
            31  O5x O    13.3597   -8.9578
            32  O1a O    13.3597  -13.8622
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     6   7 1
            8     1   8 1 #Up
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   10  19 1 #Down
            21    7  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   24  28 2
            30   26  29 2
            31   26  30 2
            32    3  31 2
            33    5  32 1 #Down


entry: D02726
name: --- - Meteneprost (USAN)
formula: C23H38O4
activity: Oxytocic; Prostaglandin
remark: Therapeutic category: 2499
kcf:
ATOM        27
            1   C1y C    21.7692  -19.5520
            2   C1y C    21.7692  -18.1421
            3   C2y C    20.4283  -17.7065
            4   C1x C    19.5997  -18.8471
            5   C1y C    20.4283  -19.9876
            6   C2b C    22.9901  -20.8869
            7   C2b C    24.2111  -20.1820
            8   C1c C    25.4321  -20.8869
            9   C1d C    26.6530  -20.1820
            10  C1b C    27.8740  -20.8869
            11  C1b C    29.0949  -20.1820
            12  C1b C    30.3158  -20.8869
            13  C1a C    31.5369  -20.1820
            14  C1b C    22.9901  -16.4572
            15  C2b C    24.2111  -17.1621
            16  C2a C    19.9965  -16.3776
            17  C2b C    25.6210  -17.1621
            18  C1b C    26.8672  -16.4572
            19  C1b C    28.0882  -17.1621
            20  C1b C    29.3091  -16.4572
            21  C6a C    30.5300  -17.1621
            22  O6a O    31.7510  -16.4572
            23  O6a O    30.5300  -18.5014
            24  O1a O    25.4321  -22.2967
            25  O1a O    19.9965  -21.3165
            26  C1a C    27.6429  -19.1920
            27  C1a C    25.6630  -19.1920
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            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    2  14 1 #Down
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24    8  24 1 #Down
            25    5  25 1 #Down
            26    9  26 1
            27    9  27 1


entry: D02727
name: --- - Cloprostenol sodium (USAN) - Estrumate (TN)
formula: C22H28ClO6. Na
activity: Prostaglandin
kcf:
ATOM        30
            1   C1y C    23.6161  -15.4870
            2   C1y C    23.6161  -14.0854
            3   C1y C    22.2831  -13.6523
            4   C1x C    21.4593  -14.7862
            5   C1y C    22.2831  -15.9201
            6   O1a O    21.8538  -17.2411
            7   O1a O    21.8538  -12.3312
            8   C1b C    24.8299  -13.3846
            9   C2b C    26.0437  -14.0854
            10  C2b C    27.4453  -14.0854
            11  C1b C    28.6842  -13.3846
            12  C1b C    29.8980  -14.0854
            13  C1b C    31.1118  -13.3846
            14  C6a C    32.3256  -14.0854
            15  O0  O    33.5394  -13.3846 #-
            16  C2b C    24.8299  -16.1878
            17  C2b C    26.0437  -15.4870
            18  C1c C    27.2575  -16.1878
            19  C1b C    28.4712  -15.4870
            20  O2a O    29.6851  -16.1878
            21  O1a O    27.2575  -17.5893
            22  C8y C    29.6851  -17.5893
            23  C8x C    28.4924  -18.2782
            24  C8x C    28.4926  -19.6798
            25  C8x C    29.7065  -20.3804
            26  C8y C    30.8993  -19.6915
            27  C8x C    30.8990  -18.2899
            28  X   Cl   32.1170  -20.3943
            29  O6a O    32.3256  -15.4869
            30  Z   Na   36.1602  -13.3846 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     3   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Up
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Down
            22   20  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   26  28 1
            30   14  29 2


entry: D02728
name: --- - Fluprostenol sodium (USAN) - Equimate (TN)
formula: C23H28F3O6. Na
activity: Prostaglandin
kcf:
ATOM        33
            1   C1y C    25.0138  -14.8540
            2   C1y C    25.0138  -13.4527
            3   C1y C    23.6825  -13.0323
            4   C1x C    22.8417  -14.1534
            5   C1y C    23.6825  -15.2744
            6   O1a O    23.2621  -11.7010
            7   O1a O    23.2621  -16.6057
            8   C1b C    26.2049  -12.7520
            9   C2b C    27.4661  -13.4527
            10  C2b C    26.2049  -15.5547
            11  C2b C    27.4661  -14.8540
            12  C1c C    28.6573  -15.5547
            13  C1b C    29.8484  -14.8540
            14  O2a O    31.1096  -15.5547
            15  C2b C    28.8675  -13.4527
            16  C1b C    30.0586  -12.7520
            17  C1b C    31.3198  -13.4527
            18  C1b C    32.5110  -12.7520
            19  C6a C    33.7021  -13.4527
            20  O0  O    34.9633  -12.7520 #-
            21  O6a O    33.7021  -14.8540
            22  O1a O    28.6573  -16.9560
            23  C8y C    31.1096  -16.9560
            24  C8x C    29.9185  -17.6567
            25  C8x C    29.9185  -19.0581
            26  C8x C    31.1096  -19.7587
            27  C8y C    32.3008  -19.0581
            28  C8x C    32.3008  -17.6567
            29  C1d C    33.4919  -19.7587
            30  X   F    34.7531  -20.4594
            31  X   F    34.1926  -18.5676
            32  X   F    32.7912  -20.9499
            33  Z   Na   37.4500  -12.7400 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    1  10 1 #Up
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   12  22 1 #Down
            23   14  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   27  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1


entry: D02729
name: --- - Itopride hydrochloride (JAN) - Ganaton (TN)
formula: C20H26N2O4. HCl
remark: Therapeutic category: 2399
kcf:
ATOM        27
            1   C8y C    20.9300  -14.9800
            2   C8x C    20.9300  -16.3800
            3   C8x C    19.6700  -14.2800
            4   C5a C    22.1900  -14.2800
            5   C8x C    19.6700  -17.0800
            6   C8y C    18.4800  -14.9800
            7   N1b N    23.3800  -14.9800
            8   O5a O    22.1900  -12.8800
            9   C8y C    18.4800  -16.3800
            10  O2a O    17.2900  -14.2800
            11  C1b C    24.6400  -14.2800
            12  O2a O    17.2900  -17.0800
            13  C8y C    25.8300  -14.9800
            14  C1a C    16.1000  -16.3800
            15  C1a C    16.1000  -14.9100
            16  C8x C    27.0200  -14.2800
            17  C8x C    28.2100  -14.9800
            18  C8y C    28.2100  -16.3800
            19  C8x C    27.0200  -17.0800
            20  C8x C    25.8300  -16.3800
            21  O2a O    29.4700  -17.0800
            22  C1b C    30.6600  -16.3800
            23  C1b C    31.8500  -17.0800
            24  N1c N    33.1100  -16.3800
            25  C1a C    34.3000  -17.0800
            26  C1a C    33.1100  -14.9800
            27  X   Cl   33.1100  -12.8100
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    6   9 2
            14   12  14 1
            15   10  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1


entry: D02730
name: --- - Tegaserod maleate (USAN) - Zelnorm(TN)
formula: C16H23N5O. C4H4O4
activity: Treatment of gastrointestinal moility disorders [selective 5-HT4 antagonist]
remark: Therapeutic category: 2399
kcf:
ATOM        30
            1   C8y C    26.2670  -13.3791
            2   C8y C    23.9920  -13.3791
            3   C8x C    26.2670  -14.6931
            4   C8y C    23.9920  -14.6931
            5   C8x C    22.8516  -12.7250
            6   N4x N    25.1265  -15.3472
            7   C8x C    22.8516  -15.3530
            8   C8y C    21.7286  -13.3791
            9   C8x C    21.7286  -14.6931
            10  C2b C    27.4990  -12.6964
            11  N2b N    28.7017  -13.3908
            12  N1b N    29.9043  -12.6964
            13  C2c C    31.1068  -13.3908
            14  N1b N    32.3095  -12.6964
            15  C1b C    33.5121  -13.3908
            16  C1b C    34.7146  -12.6964
            17  C1b C    35.9173  -13.3908
            18  C1b C    37.1198  -12.6964
            19  N2a N    31.1068  -14.7794
            20  C1a C    38.3285  -13.3942
            21  O2a O    20.5189  -12.6835
            22  C1a C    19.3231  -13.3770
            23  C2b C    34.4628  -17.6579
            24  C2b C    36.1100  -17.6579
            25  C6a C    33.7765  -18.8466
            26  C6a C    36.7964  -18.8466
            27  O6a O    38.1689  -18.8466
            28  O6a O    32.4040  -18.8466
            29  O6a O    34.4535  -20.0187
            30  O6a O    36.1194  -20.0187
BOND        30
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     4   6 1
            10    8   9 1
            11    1  10 1
            12   10  11 2
            13   11  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   13  19 2
            21   18  20 1
            22    8  21 1
            23   21  22 1
            24   23  24 2
            25   23  25 1
            26   24  26 1
            27   26  27 2
            28   25  28 1
            29   25  29 2
            30   26  30 1


entry: D02731
name: --- - Vardenafil dihydrochoride (USAN) - Levitra (TN)
formula: C23H32N6O4S. 2HCl
activity: Treatment of erectile dysfunction [PDE 5 inhibitor]
remark: Therapeutic category: 2590
kcf:
ATOM        36
            1   C8y C    27.7005  -16.6631
            2   C8y C    28.9142  -15.9570
            3   C8y C    27.7005  -18.0696
            4   C8x C    26.4865  -15.9686
            5   N4x N    30.1223  -16.6573
            6   N5x N    28.9026  -14.5564
            7   C8x C    26.4865  -18.7697
            8   O2a O    28.9026  -18.7640
            9   C8y C    25.2785  -16.6631
            10  N4y N    31.3420  -15.9627
            11  C8y C    30.1223  -13.8561
            12  C8x C    25.2728  -18.0637
            13  C1b C    30.1106  -18.0637
            14  S4a S    24.0705  -15.9627
            15  C8y C    31.3360  -14.5622
            16  C8y C    32.6725  -16.3888
            17  O5x O    30.1223  -12.4498
            18  C1a C    31.3127  -18.7640
            19  N1y N    22.8626  -16.6573
            20  O3c O    25.0626  -14.9649
            21  O3c O    23.0668  -14.9649
            22  C8y C    32.6667  -14.1188
            23  N5x N    33.5013  -15.2508
            24  C1b C    33.0984  -17.7136
            25  C1x C    22.8626  -18.0580
            26  C1x C    21.6488  -15.9511
            27  C1a C    33.1045  -12.7823
            28  C1b C    34.4583  -17.9995
            29  C1x C    21.6488  -18.7582
            30  C1x C    20.4350  -16.6573
            31  C1a C    34.8900  -19.3301
            32  N1y N    20.4350  -18.0580
            33  C1b C    19.2270  -18.7640
            34  C1a C    18.0342  -18.0837
            35  X   Cl   37.6039  -16.1087
            36  X   Cl   37.6039  -14.8481
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   33  34 1


entry: D02732
name: --- - Pranlukast hydrate (JAN) - Onon (TN)
formula: (C27H23N5O4)2. H2O
remark: Therapeutic category: 4490
kcf:
ATOM        73
            1   C8y C    25.0523  -18.0931
            2   C8x C    26.2682  -18.7951
            3   C8x C    27.4842  -18.0931
            4   C8y C    27.4842  -16.6890
            5   C8x C    26.2682  -15.9870
            6   C8x C    25.0523  -16.6890
            7   C5a C    23.8364  -18.7951
            8   N1b N    22.6375  -18.1027
            9   O5a O    23.8363  -20.1989
            10  C8y C    21.4467  -18.7902
            11  C8y C    20.2520  -18.1002
            12  C8y C    19.0360  -18.8020
            13  C8x C    19.0358  -20.2060
            14  C8x C    20.2305  -20.8960
            15  C8x C    21.4465  -20.1942
            16  O2a O    28.7253  -15.9870
            17  C1b C    29.9413  -16.6890
            18  C1b C    31.1572  -15.9870
            19  C1b C    32.3731  -16.6890
            20  C1b C    33.5890  -15.9870
            21  C8y C    34.8049  -16.6890
            22  C8x C    34.8049  -18.0931
            23  C8x C    36.0208  -18.7951
            24  C8x C    37.2368  -18.0931
            25  C8x C    37.2368  -16.6890
            26  C8x C    36.0208  -15.9870
            27  O2x O    20.2522  -16.6962
            28  C8y C    19.0364  -15.9939
            29  C8x C    17.8204  -16.6958
            30  C8y C    17.8202  -18.0998
            31  C8y C    19.0367  -14.5832
            32  N4x N    20.1585  -13.7684
            33  N5x N    19.7302  -12.4497
            34  N5x N    18.3436  -12.4496
            35  N5x N    17.9151  -13.7682
            36  O5x O    16.6081  -18.7994
            37  O0  O    42.1113  -21.1117
            38  C8y C    25.0523  -18.0931
            39  C8x C    26.2682  -18.7951
            40  C8x C    27.4842  -18.0931
            41  C8y C    27.4842  -16.6890
            42  C8x C    26.2682  -15.9870
            43  C8x C    25.0523  -16.6890
            44  O2a O    28.7253  -15.9870
            45  C1b C    29.9413  -16.6890
            46  C1b C    31.1572  -15.9870
            47  C1b C    32.3731  -16.6890
            48  C1b C    33.5890  -15.9870
            49  C8y C    34.8049  -16.6890
            50  C8x C    34.8049  -18.0931
            51  C8x C    36.0208  -18.7951
            52  C8x C    37.2368  -18.0931
            53  C8x C    37.2368  -16.6890
            54  C8x C    36.0208  -15.9870
            55  C5a C    23.8364  -18.7951
            56  N1b N    22.6375  -18.1027
            57  C8y C    21.4467  -18.7902
            58  C8y C    20.2520  -18.1002
            59  C8y C    19.0360  -18.8020
            60  C8x C    19.0358  -20.2060
            61  C8x C    20.2305  -20.8960
            62  C8x C    21.4465  -20.1942
            63  C8y C    17.8202  -18.0998
            64  C8x C    17.8204  -16.6958
            65  C8y C    19.0364  -15.9939
            66  O2x O    20.2522  -16.6962
            67  C8y C    19.0367  -14.5832
            68  N4x N    20.1585  -13.7684
            69  N5x N    19.7302  -12.4497
            70  N5x N    18.3436  -12.4496
            71  N5x N    17.9151  -13.7682
            72  O5x O    16.6081  -18.7994
            73  O5a O    23.8363  -20.1989
BOND        80
            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     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    4  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 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   11  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   12  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   31  35 2
            40   30  36 2
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   38  55 1
            48   55  56 1
            49   55  73 2
            50   56  57 1
            51   57  58 2
            52   58  59 1
            53   59  60 2
            54   60  61 1
            55   61  62 2
            56   57  62 1
            57   41  44 1
            58   44  45 1
            59   45  46 1
            60   46  47 1
            61   47  48 1
            62   48  49 1
            63   49  50 2
            64   50  51 1
            65   51  52 2
            66   52  53 1
            67   53  54 2
            68   49  54 1
            69   58  66 1
            70   66  65 1
            71   65  64 2
            72   64  63 1
            73   59  63 1
            74   65  67 1
            75   67  68 1
            76   68  69 1
            77   69  70 2
            78   70  71 1
            79   67  71 2
            80   63  72 2


entry: D02733
name: --- - Trimethobenzamide hydrochloride (USP) - Tigan (TN)
formula: C21H28N2O5. HCl
activity: Anti-emetic
remark: Therapeutic category: 2399
kcf:
ATOM        29
            1   C8y C    16.9400  -17.2200
            2   C8x C    16.9400  -15.8200
            3   C8x C    15.7500  -17.9200
            4   C5a C    18.1300  -17.9200
            5   C8y C    15.6800  -15.1200
            6   C8y C    14.4900  -17.2900
            7   N1b N    19.3200  -17.2200
            8   O5a O    18.1300  -19.3200
            9   C8y C    14.4900  -15.8200
            10  O2a O    15.6800  -13.7200
            11  O2a O    13.3000  -17.9900
            12  C1b C    20.5800  -17.9200
            13  O2a O    13.3000  -15.1200
            14  C1a C    14.4900  -13.0200
            15  C8y C    21.7700  -17.2200
            16  C1a C    12.0400  -15.8200
            17  C8x C    22.9600  -17.9200
            18  C8x C    21.7700  -15.7500
            19  C8x C    24.1500  -17.2200
            20  C8x C    22.9600  -15.0500
            21  C8y C    24.1500  -15.7500
            22  O2a O    25.4100  -15.0500
            23  C1b C    26.6700  -15.7500
            24  C1b C    27.9300  -15.0500
            25  N1c N    29.1200  -15.7500
            26  C1a C    29.1200  -17.2200
            27  C1a C    30.3800  -15.0500
            28  C1a C    12.1100  -17.2900
            29  X   Cl   29.2600  -19.3200
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    6   9 1
            28   20  21 1
            29   11  28 1


entry: D02734
name: --- - Abacavir succinate (USAN)
formula: C14H18N6O. C4H6O4
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        29
            1   C8y C    29.6595  -19.7185
            2   C8y C    28.4715  -20.6270
            3   C8y C    30.9175  -20.2776
            4   N5x N    29.3101  -18.4605
            5   N4y N    27.4232  -19.8583
            6   N5x N    28.6112  -22.0247
            7   N1b N    32.0356  -19.4389
            8   N5x N    31.1271  -21.7452
            9   C8x C    27.8425  -18.4605
            10  C1y C    26.0953  -20.2776
            11  C8y C    29.9391  -22.5838
            12  C1y C    33.2936  -19.9980
            13  C1x C    24.9771  -19.4389
            14  C2x C    25.6760  -21.5355
            15  N1a N    30.0788  -23.9816
            16  C1x C    34.1322  -21.1162
            17  C1x C    34.6913  -19.7884
            18  C1y C    23.8590  -20.2077
            19  C2x C    24.2783  -21.5355
            20  C1b C    22.5311  -19.7884
            21  O1a O    21.4828  -20.6270
            22  C6a C    40.3046  -21.8151
            23  C1b C    41.5151  -21.1162
            24  C1b C    42.7255  -21.8151
            25  C6a C    43.9360  -21.1162
            26  O6a O    45.1465  -21.8151
            27  O6a O    40.3046  -23.2128
            28  O6a O    43.9360  -19.7185
            29  O6a O    39.3163  -20.8268
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 2
            8     4   9 2
            9    10   5 1 #Up
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1 #Up
            20   20  21 1
            21    5   9 1
            22    8  11 1
            23   16  17 1
            24   18  19 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  27 2
            30   25  28 2
            31   22  29 1


entry: D02738
name: --- - Abarelix (USAN) - Plenaxis (TN)
formula: C72H95ClN14O14
activity: Gonad-stimulating principle; Antagonist [LHRH]
remark: Therapeutic category: 2499
kcf:
ATOM        101
            1   C8x C    25.5370  -18.8199
            2   C8x C    24.3524  -20.9801
            3   C8x C    25.5370  -21.6770
            4   C8x C    26.7914  -20.9801
            5   N5x N    26.7914  -19.5167
            6   C8y C    11.3211  -18.8199
            7   C8y C    11.3211  -17.4261
            8   C8x C    10.1365  -16.7293
            9   C8x C     8.8821  -17.4261
            10  C8x C     8.8821  -18.8199
            11  C8x C    10.1365  -19.5167
            12  C8x C    12.5058  -19.5167
            13  C8x C    13.7601  -18.8199
            14  C8y C    13.7601  -17.4261
            15  C8x C    12.5058  -16.7293
            16  C1b C    14.7357  -16.7293
            17  C1c C    15.9901  -17.4261
            18  N1b N    18.3594  -17.4261
            19  C5a C    17.1747  -16.7293
            20  O5a O    17.1747  -15.3356
            21  C1c C    19.5441  -16.7293
            22  C5a C    20.7984  -17.4261
            23  N1b N    21.9831  -16.7293
            24  C1c C    23.1677  -17.4261
            25  C5a C    24.4221  -16.7293
            26  N1b N    25.6067  -17.4261
            27  C1c C    26.7217  -16.7293
            28  C5a C    27.9760  -17.4261
            29  N1c N    29.1607  -16.7293
            30  C1c C    30.3453  -17.4261
            31  C5a C    31.5997  -16.7293
            32  C1b C    19.5441  -15.3356
            33  O5a O    20.7984  -18.8199
            34  C1b C    23.1677  -18.8199
            35  C1b C    26.7217  -15.3356
            36  O5a O    24.4221  -15.3356
            37  O5a O    27.9760  -18.8199
            38  C1a C    29.1607  -15.3356
            39  O5a O    31.5997  -15.3356
            40  N1b N    32.7843  -17.4261
            41  N1b N    36.4081  -16.7293
            42  C1c C    33.9690  -16.7293
            43  C5a C    35.1537  -17.4261
            44  N1a N    36.4081  -15.3356
            45  C5a C    35.1537  -14.6387
            46  C1b C    33.9690  -15.3356
            47  O5a O    35.1537  -13.2450
            48  O5a O    35.1537  -18.8199
            49  C1c C    37.6624  -17.4261
            50  C5a C    38.8471  -16.7293
            51  N1b N    40.0318  -17.4261
            52  C1c C    41.2861  -16.7293
            53  C5a C    42.4708  -17.4261
            54  C1b C    37.7321  -18.8199
            55  O5a O    38.8471  -15.3356
            56  C1b C    30.3453  -18.8199
            57  C1b C    41.2861  -14.7084
            58  O5a O    42.4708  -18.8199
            59  C1b C    42.4708  -14.0115
            60  C1b C    43.7251  -14.7084
            61  C1b C    44.9098  -14.0115
            62  N1b N    44.9098  -12.6178
            63  C1c C    44.9098  -11.2241
            64  C1a C    46.0944  -10.5273
            65  C1a C    43.7251  -10.5273
            66  N1b N    15.9901  -18.8199
            67  C5a C    17.1747  -19.5167
            68  C1a C    18.3594  -18.8199
            69  O5a O    17.1747  -20.9104
            70  C1y C    44.8401  -17.4261
            71  C1x C    45.5369  -15.2659
            72  C1x C    44.1432  -15.2659
            73  N1y N    43.7251  -16.5899
            74  C1x C    45.9550  -16.5899
            75  C5a C    44.8401  -18.7502
            76  O5a O    43.8645  -19.7258
            77  C8y C    20.7287  -14.6387
            78  C8x C    21.9831  -15.2659
            79  C8x C    23.1677  -14.4993
            80  C8y C    23.1680  -13.1753
            81  C8x C    21.9137  -12.4785
            82  C8x C    20.7290  -13.2450
            83  X   Cl   24.3527  -12.4088
            84  C8y C    24.3524  -19.5167
            85  O1a O    27.9063  -14.6387
            86  C8y C    31.5300  -19.5167
            87  C8x C    32.7843  -18.8199
            88  C8x C    31.4682  -20.9165
            89  C8x C    32.7363  -21.6286
            90  C8y C    33.9405  -20.9663
            91  C8x C    33.9824  -19.5319
            92  O1a O    35.1329  -21.6880
            93  C1c C    38.9724  -19.4556
            94  C1a C    40.1431  -18.6993
            95  C1a C    38.9724  -20.8493
            96  C1a C    45.5714  -21.4327
            97  C1c C    46.5470  -20.4571
            98  N1b N    46.1863  -19.1108
            99  N1a N    48.2540  -22.1641
            100 C5a C    47.8932  -20.8178
            101 O5a O    48.8787  -19.8323
BOND        106
            1     2   3 2
            2     3   4 1
            3     4   5 2
            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    6  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    7  15 1
            16   14  16 1
            17   16  17 1
            18   18  19 1
            19   17  19 1
            20   19  20 2
            21   18  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   21  32 1 #Down
            33   22  33 2
            34   24  34 1 #Up
            35   27  35 1 #Up
            36   25  36 2
            37   28  37 2
            38   29  38 1
            39   31  39 2
            40   31  40 1
            41   42  43 1
            42   43  41 1
            43   44  45 1
            44   45  46 1
            45   45  47 2
            46   43  48 2
            47   42  46 1 #Down
            48   40  42 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   41  49 1
            54   49  54 1 #Down
            55   50  55 2
            56   30  56 1 #Down
            57   52  57 1 #Up
            58   53  58 2
            59   57  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   63  65 1
            66   66  67 1
            67   67  68 1
            68   67  69 2
            69   17  66 1 #Down
            70   71  72 1
            71   72  73 1
            72   73  70 1
            73   70  74 1
            74   71  74 1
            75   53  73 1
            76   75  76 2
            77   70  75 1 #Up
            78   77  32 1
            79   78  79 2
            80   79  80 1
            81   80  81 2
            82   81  82 1
            83   82  77 2
            84   80  83 1
            85   77  78 1
            86   34  84 1
            87    2  84 1
            88   84   1 2
            89   35  85 1
            90   56  86 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   91  87 1
            95   86  88 1
            96   86  87 2
            97   90  92 1
            98   54  93 1
            99   93  94 1
            100  93  95 1
            101  97  98 1
            102  75  98 1
            103  99 100 1
            104  97 100 1
            105  97  96 1 #Up
            106 100 101 2


entry: D02739
name: --- - Ablukast (USAN)
formula: C28H34O8
activity: Anti-asthmatic [leukotriene antagonist]
kcf:
ATOM        36
            1   C8x C    24.8447  -20.8528
            2   C8y C    24.8447  -22.2522
            3   C8y C    26.0566  -22.9520
            4   C8y C    27.2686  -22.2522
            5   C8y C    27.2686  -20.8528
            6   C8x C    26.0566  -20.1531
            7   C1a C    22.4208  -22.2522
            8   C5a C    23.6328  -22.9520
            9   O5a O    23.6328  -24.3514
            10  O2a O    28.5056  -20.1531
            11  C1b C    29.7176  -20.8528
            12  C1b C    30.9295  -20.1531
            13  C1b C    32.1414  -20.8528
            14  C1b C    33.3535  -20.1531
            15  C1b C    34.5654  -20.8528
            16  O2a O    35.7773  -20.1531
            17  C1a C    34.5654  -22.2522
            18  C5a C    35.7773  -22.9520
            19  C8y C    36.9893  -22.2522
            20  C8y C    36.9893  -20.8528
            21  C8x C    38.2012  -22.9520
            22  C8y C    39.4132  -22.2522
            23  C8y C    39.4132  -20.8528
            24  C8x C    38.2012  -20.1531
            25  C1x C    40.6251  -22.9520
            26  C1x C    41.8370  -22.2522
            27  C1y C    41.8370  -20.8528
            28  O2x O    40.6251  -20.1531
            29  O6a O    44.2609  -20.8528
            30  C6a C    43.0490  -20.1531
            31  O5a O    35.7773  -24.3514
            32  O6a O    43.0490  -18.7537
            33  O1a O    26.0566  -24.3520
            34  C1b C    28.5124  -22.9600
            35  C1b C    29.7249  -22.2600
            36  C1a C    30.9373  -22.9600
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  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   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   29  30 1
            32   27  30 1
            33   18  31 2
            34   30  32 2
            35    3  33 1
            36    4  34 1
            37   34  35 1
            38   35  36 1


entry: D02741
name: --- - Ablukast sodium (USAN) - Ulpax (TN)
formula: C28H33O8. Na
activity: Anti-asthmatic [leukotriene antagonist]
kcf:
ATOM        37
            1   C8x C    15.4487  -15.7324
            2   C8y C    15.4487  -17.1312
            3   C8y C    16.6377  -17.8306
            4   C8y C    17.8267  -17.1312
            5   C8y C    17.8267  -15.7324
            6   C8x C    16.6377  -15.0330
            7   C1a C    13.0008  -17.1312
            8   C5a C    14.1898  -17.8306
            9   O5a O    14.1898  -19.2294
            10  O2a O    19.0856  -15.0330
            11  C1b C    20.2746  -15.7324
            12  C1b C    21.5335  -15.0330
            13  C1b C    22.7225  -15.7324
            14  C1b C    23.9115  -15.0330
            15  C1b C    25.1005  -15.7324
            16  O2a O    26.3594  -15.0330
            17  C1a C    25.1005  -17.1312
            18  C5a C    26.3594  -17.8306
            19  C8y C    27.5484  -17.1312
            20  C8y C    27.5484  -15.7324
            21  C8x C    28.7373  -17.8306
            22  C8y C    29.9963  -17.1312
            23  C8y C    29.9963  -15.7324
            24  C8x C    28.7373  -15.0330
            25  C1x C    31.1852  -17.8306
            26  C1x C    32.3742  -17.1312
            27  C1y C    32.3742  -15.7324
            28  O2x O    31.1852  -15.0330
            29  O0  O    34.8221  -15.7324 #-
            30  C6a C    33.6331  -15.0330
            31  O5a O    26.3594  -19.2294
            32  O6a O    33.6331  -13.6342
            33  O1a O    16.6377  -19.2294
            34  C1b C    19.0856  -17.8306
            35  C1b C    20.2746  -17.1312
            36  C1a C    21.5335  -17.8306
            37  Z   Na   36.6131  -18.4274 #+
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  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   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   19  21 2
            22   21  22 1
            23   23  24 1
            24   20  24 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   23  28 1
            29   29  30 1
            30   27  30 1
            31   18  31 2
            32   30  32 2
            33    3  33 1
            34    4  34 1
            35   34  35 1
            36   35  36 1
            37   23  22 2
            38   22  25 1


entry: D02742
name: --- - Acadesine (USAN)
formula: C9H14N4O5
activity: Platelet aggregation inhibitor
comment: platelet aggregation inhibitor
kcf:
ATOM        18
            1   C1y C    26.5608  -19.4922
            2   C1y C    26.9833  -18.1544
            3   C1y C    25.1526  -19.4922
            4   O2x O    25.8567  -17.3095
            5   N4y N    28.1098  -17.4503
            6   C1y C    24.7301  -18.1544
            7   O1a O    27.2649  -20.6892
            8   O1a O    24.4485  -20.6892
            9   C1b C    23.4627  -17.4503
            10  O1a O    22.2658  -18.1544
            11  C8y C    29.4283  -17.8959
            12  C8y C    30.2715  -16.7783
            13  N5x N    29.4692  -15.6310
            14  C8x C    28.1301  -16.0396
            15  C5a C    31.6400  -16.8035
            16  N1a N    29.8456  -19.2472
            17  O5a O    32.3637  -15.6016
            18  N1a N    32.3161  -18.0259
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   6 1
            7     1   7 1 #Down
            8     3   8 1 #Down
            9     9  10 1
            10    6   9 1 #Up
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    5  14 1
            16   12  15 1
            17   11  16 1
            18   15  17 2
            19   15  18 1


entry: D02746
name: --- - Acecainide hydrochloride (USAN)
formula: C15H23N3O2. HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2121
kcf:
ATOM        21
            1   N1b N    15.1900  -13.7200
            2   C5a C    14.0000  -14.4200
            3   C1a C    12.7400  -13.7200
            4   O5a O    14.0000  -15.8200
            5   C8y C    16.3800  -14.4200
            6   C8x C    17.5700  -13.7200
            7   C8x C    18.8300  -14.4200
            8   C8y C    18.8300  -15.8200
            9   C8x C    17.5700  -16.5200
            10  C8x C    16.3800  -15.8200
            11  C5a C    20.0200  -16.5200
            12  O5a O    20.0200  -17.9200
            13  N1b N    21.2100  -15.8200
            14  C1b C    22.4700  -16.5200
            15  C1b C    23.6600  -15.8200
            16  N1c N    24.8500  -16.5200
            17  C1b C    24.8500  -17.9200
            18  C1b C    26.1100  -15.8200
            19  C1a C    27.3000  -16.5200
            20  C1a C    26.1100  -18.6200
            21  X   Cl   31.5000  -17.2900
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    8  11 1
            12   11  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   17  20 1


entry: D02750
name: --- - Aceclidine (USAN) - Glaucostat (TN)
formula: C9H15NO2
activity: Cholinergic
remark: Therapeutic category: 1312
kcf:
ATOM        12
            1   O7a O    25.9646  -15.8341
            2   C7a C    27.1388  -16.5120
            3   C1a C    28.3129  -15.8341
            4   O7a O    27.1388  -17.8678
            5   C1y C    24.7522  -16.5341
            6   C1x C    24.7522  -17.9341
            7   C1y C    23.5397  -15.8341
            8   C1x C    22.3273  -16.5341
            9   C1x C    22.3273  -17.9341
            10  C1x C    23.0300  -17.1024
            11  C1x C    24.0800  -17.5449
            12  N1y N    23.5200  -18.6873
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     7  10 1
            10   10  11 1
            11   12   9 1
            12    6  12 1
            13   12  11 1


entry: D02751
name: --- - Acedapsone (USAN) - Hansolar (TN)
formula: C16H16N2O4S
activity: Antimalarial; Antibacterial [leprostatic]
remark: Therapeutic category: 6231
kcf:
ATOM        23
            1   S4a S    24.7100  -15.4700
            2   C8y C    28.5600  -17.4300
            3   C8x C    28.5600  -16.1000
            4   C8x C    27.2300  -18.2000
            5   N1b N    29.7500  -18.2000
            6   C8x C    27.2300  -15.4000
            7   C8x C    26.0400  -17.4300
            8   C5a C    30.9400  -17.4300
            9   C8y C    26.0400  -16.1000
            10  C1a C    32.1300  -18.2000
            11  O5a O    30.9400  -16.1000
            12  O3c O    23.4500  -14.7700
            13  O3c O    25.9000  -14.7700
            14  C8x C    23.5900  -17.4300
            15  C8y C    23.5900  -16.1000
            16  C8x C    22.3300  -18.2000
            17  C8y C    21.1400  -17.4300
            18  C8x C    21.1400  -16.1000
            19  C8x C    22.3300  -15.4000
            20  N1b N    19.8800  -18.2000
            21  C5a C    18.6200  -17.4300
            22  O5a O    18.6200  -16.1000
            23  C1a C    17.4300  -18.2000
BOND        24
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 2
            5     5   8 1
            6     6   9 1
            7     8  10 1
            8     8  11 2
            9     7   9 2
            10    1   9 1
            11    7   4 1
            12    1  12 2
            13    1  13 2
            14   14  15 2
            15   15   1 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   21  23 1


entry: D02752
name: --- - Acetosulfone sodium (USAN) - Promacetin (TN)
formula: C14H14N3O5S2. Na
activity: Antibacterial [leprostatic]
remark: Therapeutic category: 6231
kcf:
ATOM        25
            1   C8y C    20.8851  -18.2991
            2   C8x C    20.8851  -16.9665
            3   C8x C    22.1476  -19.0706
            4   N1a N    19.6928  -19.0706
            5   C8y C    22.1476  -16.2651
            6   C8y C    23.4101  -17.0366
            7   C8x C    23.4100  -18.4394
            8   S4a S    24.5323  -16.3353
            9   C8y C    28.3198  -18.2991
            10  C8x C    28.3198  -16.9665
            11  C8x C    27.0573  -19.0005
            12  N1a N    29.5121  -19.0005
            13  C8x C    27.0573  -16.2651
            14  C8x C    25.8649  -18.2991
            15  C8y C    25.8649  -16.9665
            16  O3c O    23.3400  -15.6339
            17  O3c O    25.7247  -15.6339
            18  S4a S    22.1476  -14.8624
            19  N0  N    23.3624  -14.1610 #-
            20  C1a C    24.5772  -12.0568
            21  C5a C    23.3624  -12.7582
            22  O5a O    22.3705  -11.7664
            23  O3c O    21.1558  -13.8705
            24  O3c O    20.9328  -15.5637
            25  Z   Na   25.4100  -14.1400 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     3   7 1
            8     6   8 1
            9     9  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 2
            13   13  15 1
            14   14  15 2
            15    8  15 1
            16    8  16 2
            17    8  17 2
            18   14  11 1
            19    5  18 1
            20   18  19 1
            21   20  21 1
            22   19  21 1
            23   21  22 2
            24   18  23 2
            25   18  24 2


entry: D02753
name: --- - Acifran (USAN) - Reductol (TN)
formula: C12H10O4
activity: Antihyperlipoproteinemic
kcf:
ATOM        16
            1   C1z C    27.0136  -18.2339
            2   C5x C    27.4086  -19.5770
            3   C2x C    28.8081  -19.6163
            4   C2y C    29.2780  -18.2975
            5   O2x O    28.1689  -17.4431
            6   C6a C    30.6780  -18.2975
            7   O6a O    31.3616  -19.4815
            8   O6a O    31.3856  -17.0727
            9   O5x O    26.5552  -20.6849
            10  C1a C    25.6901  -17.7625
            11  C8y C    25.4564  -19.3161
            12  C8x C    24.2440  -18.6161
            13  C8x C    23.0315  -19.3161
            14  C8x C    23.0315  -20.7161
            15  C8x C    24.2440  -21.4161
            16  C8x C    25.4564  -20.7161
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
            9     2   9 2
            10    1  10 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17    1  11 1


entry: D02754
name: --- - Acitretin (USAN) - Soriatane (TN)
formula: C21H26O3
activity: Antipsoriatic
remark: Therapeutic category: 2699
kcf:
ATOM        24
            1   C8y C    21.1622  -16.4882
            2   C8y C    21.1622  -17.8979
            3   C8y C    19.9639  -15.7834
            4   C2b C    22.4309  -15.7834
            5   C8x C    19.9639  -18.6028
            6   C8y C    18.7657  -16.4882
            7   C1a C    19.9639  -14.3736
            8   C2b C    23.6292  -16.4882
            9   C8y C    18.7657  -17.8979
            10  C2c C    24.8274  -15.7834
            11  C2b C    26.0257  -16.4882
            12  C1a C    24.8274  -14.3736
            13  C2b C    27.2239  -15.7834
            14  C2b C    28.4222  -16.4882
            15  C2c C    29.6204  -15.7834
            16  C2b C    30.8187  -16.4177
            17  C1a C    29.6204  -14.3736
            18  C6a C    32.0169  -15.7834
            19  O6a O    33.2857  -16.4177
            20  O6a O    32.0169  -14.3736
            21  C1a C    17.5392  -15.7933
            22  O2a O    17.5449  -18.6028
            23  C1a C    22.4057  -18.6028
            24  C1a C    16.3183  -17.9079
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     8  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    6   9 2
            21    6  21 1
            22    9  22 1
            23   23   2 1
            24   24  22 1


entry: D02755
name: --- - Acivicin (USAN)
formula: C5H7ClN2O3
activity: Antineoplastic
remark: Therapeutic category: 4299
kcf:
ATOM        11
            1   X   Cl   27.5161  -17.6462
            2   N2x N    26.8217  -15.4934
            3   C2y C    26.4050  -16.8129
            4   O2x O    25.6412  -14.6601
            5   C1x C    24.9467  -16.8129
            6   C1y C    24.5301  -15.4934
            7   C6a C    22.3773  -14.3818
            8   O6a O    21.7522  -15.6317
            9   C1c C    23.7662  -14.3823
            10  O6a O    21.6134  -13.2013
            11  N1a N    24.4089  -13.1286
BOND        11
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     2   3 2
            5     6   5 1
            6     6   4 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10    6   9 1
            11    9  11 1 #Up


entry: D02756
name: --- - Aclarubicin (USAN)
formula: C42H53NO15
activity: Antineoplastic
remark: Therapeutic category: 4235
kcf:
ATOM        58
            1   C1y C    20.5359  -21.8692
            2   C1x C    20.5358  -23.2709
            3   C1x C    19.2743  -23.9718
            4   C5x C    18.0127  -23.2009
            5   C1y C    18.0126  -21.8692
            6   O2x O    19.3443  -21.1683
            7   C1a C    16.8912  -21.0982
            8   C1y C    25.2318  -19.2759
            9   O2x O    24.0403  -18.5750
            10  C1y C    22.7787  -19.2759
            11  C1y C    22.7787  -20.6776
            12  C1y C    23.9702  -21.3785
            13  C1x C    25.2318  -20.6776
            14  O1a O    24.0403  -22.7803
            15  O2a O    21.5872  -21.3785
            16  C1a C    21.5872  -18.5750
            17  O2a O    30.0680  -14.6500
            18  C1y C    30.0680  -16.6826
            19  C1x C    30.0680  -18.0143
            20  O2x O    28.8765  -15.9817
            21  C1y C    28.8765  -18.7151
            22  C1y C    27.6850  -16.6826
            23  C1y C    27.6850  -18.0143
            24  N1c N    28.8765  -20.0468
            25  C1a C    26.5635  -15.9817
            26  O2a O    26.5635  -18.7151
            27  C1z C    31.2595  -11.0053
            28  O1a O    32.3809  -11.6361
            29  C1b C    32.3809  -10.3044
            30  C1a C    32.3809   -8.9728
            31  C8x C    27.6850  -10.3044
            32  C8x C    21.7274  -10.9352
            33  C8x C    22.9189  -10.2344
            34  C8y C    24.1104  -10.9352
            35  C5x C    25.3019  -10.2344
            36  C8y C    26.4934  -10.9352
            37  C8x C    21.7274  -12.5473
            38  C8y C    28.8765  -11.0053
            39  C1y C    30.0680  -10.3044
            40  C8y C    22.9189  -13.2482
            41  C8y C    24.1104  -12.5473
            42  C5x C    25.3019  -13.2482
            43  C8y C    26.4934  -12.5473
            44  C8y C    27.6850  -13.2482
            45  C8y C    28.8765  -12.5473
            46  C1y C    30.0680  -13.2482
            47  C1x C    31.2595  -12.5473
            48  O1a O    22.9189  -14.5799
            49  O5x O    25.3018  -14.5799
            50  O1a O    27.6850  -14.6500
            51  O5x O    25.3019   -8.9027
            52  C7a C    30.0680   -8.9027
            53  O7a O    28.8765   -8.2719
            54  O7a O    31.2595   -8.2719
            55  C1a C    31.2595   -6.9402
            56  O5x O    16.8211  -23.9017
            57  C1a C    27.6850  -20.7477
            58  C1a C    30.0680  -20.7477
BOND        64
            1    12  14 1 #Down
            2    11  15 1 #Down
            3     5   7 1 #Down
            4    10  16 1 #Down
            5     1  15 1 #Up
            6     1   2 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   18  19 1
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19   21  23 1
            20   21  24 1 #Down
            21   22  25 1 #Down
            22   23  26 1 #Down
            23   22  23 1
            24   18  17 1 #Up
            25   32  37 1
            26   31  38 2
            27   38  39 1
            28   39  27 1
            29   27  28 1 #Down
            30   37  40 2
            31   40  41 1
            32   27  29 1 #Up
            33   41  42 1
            34   42  43 1
            35   29  30 1
            36   43  44 1
            37   44  45 2
            38   45  46 1
            39   46  47 1
            40   32  33 2
            41   40  48 1
            42   42  49 2
            43   33  34 1
            44   44  50 1
            45   34  41 2
            46   36  43 2
            47   38  45 1
            48   35  51 2
            49   27  47 1
            50   34  35 1
            51   39  52 1 #Up
            52   52  53 2
            53   35  36 1
            54   52  54 1
            55   36  31 1
            56   54  55 1
            57   46  17 1 #Down
            58    8  26 1 #Up
            59    4  56 2
            60   12  13 1
            61   24  57 1
            62   13   8 1
            63   24  58 1
            64    6   1 1


entry: D02757
name: --- - Acodazole hydrochloride (USAN)
formula: C20H19N5O. HCl
activity: Antineoplastic
kcf:
ATOM        27
            1   C8x C    22.4000  -18.9700
            2   C8x C    23.6124  -18.2700
            3   C8y C    23.6124  -16.8700
            4   C8x C    22.4000  -16.1700
            5   C8x C    21.1876  -16.8700
            6   C8y C    21.1876  -18.2700
            7   C8x C    26.0373  -18.2700
            8   C8y C    26.0373  -16.8700
            9   N1b N    24.8249  -16.1700
            10  C8y C    27.2497  -18.9700
            11  N5x N    28.4622  -18.2700
            12  C8y C    28.4622  -16.8700
            13  C8y C    27.2497  -16.1700
            14  O5a O    18.7627  -16.8700
            15  C5a C    18.7627  -18.2700
            16  N1c N    19.9751  -18.9700
            17  C1a C    17.5503  -18.9700
            18  C8x C    29.6746  -16.1700
            19  C8x C    29.6746  -14.7700
            20  C8y C    28.4622  -14.0700
            21  C8y C    27.2497  -14.7700
            22  N5x N    28.1711  -12.7006
            23  C8x C    26.7788  -12.5542
            24  N4x N    26.2093  -13.8332
            25  C1a C    27.2497  -20.3700
            26  C1a C    19.9751  -20.3700
            27  X   Cl   32.1300  -16.4500
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     7   8 2
            8     8   9 1
            9     3   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14  15 2
            16   15  16 1
            17   16   6 1
            18   17  15 1
            19   12  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   13  21 2
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   21  24 1
            28   10  25 1
            29   16  26 1


entry: D02758
name: --- - Acolbifene hydrochloride (USAN)
formula: C29H31NO4. HCl
activity: Prevention or treatment of breast and uterine proliferation or cancer
remark: Therapeutic category: 4291
kcf:
ATOM        35
            1   C8y C    16.1000  -15.7500
            2   C8x C    16.1000  -17.1500
            3   C8x C    17.3124  -17.8500
            4   C8y C    18.5249  -17.1500
            5   C8y C    18.5249  -15.7500
            6   C8x C    17.3124  -15.0500
            7   O1a O    14.8876  -15.0500
            8   C2y C    19.7373  -17.8500
            9   C2y C    20.9497  -17.1500
            10  C1y C    20.9497  -15.7500
            11  O2x O    19.7373  -15.0500
            12  C1a C    19.7373  -19.2500
            13  C8x C    22.1622  -19.2500
            14  C8y C    22.1622  -17.8500
            15  C8x C    23.3746  -19.9500
            16  C8y C    24.5870  -19.2500
            17  C8x C    24.5870  -17.8500
            18  C8x C    23.3746  -17.1500
            19  O1a O    25.7995  -19.9500
            20  C8y C    22.1622  -15.0500
            21  C8x C    22.1622  -13.6500
            22  C8x C    23.3746  -15.7500
            23  C8x C    24.5870  -15.0500
            24  C8y C    24.5870  -13.6500
            25  C8x C    23.3746  -12.9500
            26  C1b C    27.0119  -13.6500
            27  O2a O    25.7995  -12.9500
            28  C1x C    29.4368  -15.0500
            29  N1y N    29.4368  -13.6500
            30  C1b C    28.2244  -12.9500
            31  C1x C    30.6492  -15.7500
            32  C1x C    31.8617  -15.0500
            33  C1x C    31.8617  -13.6500
            34  C1x C    30.6492  -12.9500
            35  X   Cl   34.6500  -16.3800
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13    8  12 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   16  19 1
            22   20  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   21  25 1
            28   26  27 1
            29   24  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   10  20 1 #Up


entry: D02759
name: --- - Acrisorcin (USAN) - Akrinol (TN)
formula: C13H10N2. C12H18O2
activity: Antifungal
kcf:
ATOM        29
            1   C8x C     6.1600  -12.5300
            2   C8x C     6.1600  -13.9300
            3   C8x C     7.3724  -14.6300
            4   C8y C     8.5849  -13.9300
            5   C8y C     8.5849  -12.5300
            6   C8x C     7.3724  -11.8300
            7   N5x N     9.7973  -14.6300
            8   C8y C    11.0097  -13.9300
            9   C8y C    11.0097  -12.5300
            10  C8y C     9.7973  -11.8300
            11  C8x C    12.2222  -14.6300
            12  C8x C    13.4346  -13.9300
            13  C8x C    13.4346  -12.5300
            14  C8x C    12.2222  -11.8300
            15  N1a N     9.7973  -10.4300
            16  C8x C    18.2844  -13.9300
            17  C8y C    18.2844  -12.5300
            18  C8x C    19.4968  -14.6300
            19  C8y C    20.7092  -13.9300
            20  C8y C    20.7092  -12.5300
            21  C8x C    19.4968  -11.8300
            22  O1a O    17.0719  -11.8300
            23  O1a O    21.9217  -11.8300
            24  C1b C    21.9217  -14.6300
            25  C1b C    23.1341  -13.9300
            26  C1b C    24.3465  -14.6300
            27  C1b C    25.5590  -13.9300
            28  C1b C    26.7714  -14.6300
            29  C1a C    27.9838  -13.9300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            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   16  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 2
            24   17  22 1
            25   20  23 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   19  24 1


entry: D02760
name: --- - Acrivastine (USAN)
formula: C22H24N2O2
activity: Antihistaminic
remark: Therapeutic category: 4412
comment: Component of Semprex-D (TN)
kcf:
ATOM        26
            1   C2b C    18.1776  -14.7000
            2   C8y C    19.3900  -16.8000
            3   C8x C    19.3900  -18.2000
            4   C8x C    20.5800  -18.9000
            5   C8x C    21.8400  -18.2000
            6   C8y C    21.8400  -16.8000
            7   N5x N    20.5800  -16.1000
            8   C2b C    23.0300  -16.1000
            9   C2b C    24.2200  -16.8000
            10  C6a C    25.4800  -16.1000
            11  O6a O    26.6700  -16.8000
            12  O6a O    25.4800  -14.7000
            13  C2c C    18.1776  -16.1000
            14  C8y C    16.9651  -16.8000
            15  C8x C    16.9651  -18.2000
            16  C8x C    15.7527  -16.1000
            17  C8x C    14.5403  -16.8000
            18  C8y C    14.5403  -18.2000
            19  C8x C    15.7527  -18.9000
            20  C1a C    13.3278  -18.9000
            21  C1b C    16.9651  -14.0000
            22  N1y N    16.9651  -12.6000
            23  C1x C    18.1070  -11.7879
            24  C1x C    17.6898  -10.4515
            25  C1x C    16.2898  -10.4353
            26  C1x C    15.8419  -11.7618
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    2  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  15 2
            20   18  20 1
            21    1  13 2
            22    1  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1


entry: D02761
name: --- - Actinoquinol sodium (USAN)
formula: C11H10NO4S. Na
activity: Ultraviolet screen
kcf:
ATOM        18
            1   C8y C    16.7300  -16.6600
            2   S4a S    16.7300  -18.0600
            3   O0  O    16.7300  -19.4600 #-
            4   O3c O    18.1300  -18.0600
            5   O3c O    15.3300  -18.0600
            6   C8y C    17.9424  -15.9600
            7   C8y C    17.9424  -14.5600
            8   C8y C    16.7300  -13.8600
            9   C8x C    15.5176  -14.5600
            10  C8x C    15.5176  -15.9600
            11  C8x C    19.1549  -16.6600
            12  C8x C    20.3673  -15.9600
            13  C8x C    20.3673  -14.5600
            14  N5x N    19.1549  -13.8600
            15  C1a C    19.1549  -12.4600
            16  C1b C    17.9424  -11.7600
            17  O2a O    16.7300  -12.4600
            18  Z   Na   18.7600  -19.4600 #+
BOND        18
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    1  10 2
            11    6  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14   7 2
            16   15  16 1
            17   16  17 1
            18    8  17 1


entry: D02762
name: --- - Actisomide (USAN)
formula: C23H35N3O
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        27
            1   C1x C    31.8264  -19.2608
            2   C1x C    30.6802  -18.5866
            3   C1y C    29.4665  -19.2608
            4   N1y N    29.4665  -20.6093
            5   C1x C    30.6802  -21.2836
            6   C1x C    31.8264  -20.6093
            7   C1z C    28.3204  -18.5866
            8   C5x C    27.1742  -19.2608
            9   N2x N    27.1742  -20.6093
            10  C2y C    28.3204  -21.2836
            11  C1a C    28.3204  -22.6321
            12  O5x O    26.0279  -18.5866
            13  C8y C    28.3210  -17.2203
            14  C8x C    29.5555  -16.5081
            15  C8x C    29.5560  -15.1081
            16  C8x C    28.3438  -14.4077
            17  C8x C    27.1093  -15.1199
            18  C8x C    27.1088  -16.5199
            19  C1b C    25.9879  -16.9766
            20  C1b C    24.7574  -17.7097
            21  N1c N    23.5529  -17.0360
            22  C1c C    22.3380  -17.7602
            23  C1a C    21.1184  -17.0785
            24  C1a C    22.3578  -19.1797
            25  C1c C    23.5339  -15.6101
            26  C1a C    22.3017  -14.9203
            27  C1a C    24.7266  -14.9001
BOND        29
            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     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12   10  11 1
            13    8  12 2
            14    7  13 1 #Down
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    7  19 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   21  25 1
            28   25  26 1
            29   25  27 1


entry: D02763
name: --- - Actodigin (USAN)
formula: C29H44O9
activity: Cardiotonic
remark: Therapeutic category: 2116
kcf:
ATOM        38
            1   C2y C    32.7416  -15.5400
            2   C7x C    34.1308  -15.5400
            3   O7x O    34.4780  -14.2898
            4   C1x C    33.4362  -13.4563
            5   C2x C    32.3249  -14.2898
            6   C1z C    31.5608  -18.8740
            7   C1y C    30.3801  -19.5686
            8   C1z C    31.5608  -17.5543
            9   C1x C    33.9224  -18.9434
            10  O1a O    31.5608  -20.4715
            11  C1y C    29.2687  -18.8740
            12  C1x C    30.3801  -20.8883
            13  C1y C    32.7416  -16.9292
            14  C1x C    30.4495  -16.8597
            15  C1a C    31.6303  -16.0957
            16  C1x C    33.9224  -17.6238
            17  C1z C    28.0880  -19.5686
            18  C1x C    29.2687  -17.5543
            19  C1x C    29.1993  -21.5828
            20  C1y C    28.0885  -20.8883
            21  C1a C    28.0880  -18.0405
            22  C1x C    26.9072  -21.5828
            23  C1x C    25.7264  -19.5686
            24  C1y C    25.7264  -20.8883
            25  O2a O    24.5456  -21.5828
            26  C1y C    23.1565  -20.8883
            27  C1y C    21.9757  -21.5828
            28  O2x O    23.1565  -19.5686
            29  C1y C    20.7949  -20.8883
            30  C1y C    21.9757  -18.8740
            31  C1y C    20.7949  -19.5686
            32  O1a O    19.6836  -21.5828
            33  C1b C    21.9757  -17.4848
            34  O1a O    19.6141  -18.8045
            35  C1x C    26.9072  -18.8740
            36  O7x O    35.1130  -16.5223
            37  O1a O    21.9757  -22.9720
            38  O1a O    20.7727  -16.7903
BOND        43
            1     5   1 2
            2     1   2 1
            3     2   3 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 1
            12    8  15 1 #Up
            13    9  16 1
            14   11  17 1
            15   11  18 1
            16   12  19 1
            17   17  21 1 #Up
            18   20  22 1
            19   22  24 1
            20   24  25 1 #Up
            21   26  25 1 #Up
            22   26  27 1
            23   26  28 1
            24   27  29 1
            25   28  30 1
            26   29  31 1
            27   30  33 1 #Up
            28   31  34 1 #Down
            29   13  16 1
            30   14  18 1
            31   19  20 1
            32   23  24 1
            33   30  31 1
            34    3   4 1
            35   13   1 1
            36    4   5 1
            37   20  17 1
            38   17  35 1
            39   23  35 1
            40    2  36 2
            41   27  37 1 #Down
            42   29  32 1 #Up
            43   33  38 1


entry: D02764
name: --- - Acyclovir sodium (USAN) - Zovirax (TN)
formula: C8H10N5O3. Na
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        17
            1   C8y C    26.0804  -16.9662
            2   C8y C    26.0804  -15.5641
            3   N4y N    24.7484  -17.3869
            4   N5x N    27.3424  -17.6673
            5   N5x N    24.7484  -15.1434
            6   C8y C    27.3424  -14.8630
            7   C8x C    23.9071  -16.2651
            8   C1b C    24.7484  -18.7891
            9   C8y C    28.5342  -16.9662
            10  N5x N    28.5342  -15.5641 #-
            11  O5x O    27.3424  -13.4608
            12  O2a O    23.5565  -19.4901
            13  N1a N    29.7261  -17.6673
            14  C1b C    22.2946  -18.7891
            15  C1b C    21.1027  -19.4200
            16  O1a O    19.9109  -18.7189
            17  Z   Na   29.7261  -14.0217 #+
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 2
            8     6  10 1
            9     6  11 2
            10    8  12 1
            11    9  13 1
            12   12  14 1
            13   14  15 1
            14   15  16 1
            15    5   7 2
            16    9  10 1
            17    1   4 1


entry: D02765
name: --- - Adaprolol maleate (USAN)
formula: C26H39NO4. C4H4O4
activity: Antihypertensive [beta-blocker; Ophthalmic]
remark: Therapeutic category: 1319
kcf:
ATOM        39
            1   C2b C    30.6423  -21.4126
            2   C2b C    28.8232  -21.4126
            3   C6a C    28.1935  -22.6020
            4   C6a C    31.3420  -22.6020
            5   O6a O    28.8232  -23.7915
            6   O6a O    30.6423  -23.7915
            7   O6a O    32.7413  -22.6020
            8   O6a O    26.8641  -22.6020
            9   O7a O    18.2628  -16.0930
            10  C1b C    17.1433  -16.7227
            11  C1b C    15.9539  -16.0230
            12  C1b C    20.6417  -16.0930
            13  C7a C    19.4522  -16.7927
            14  C8x C    22.9506  -16.0930
            15  C8y C    21.7611  -16.7927
            16  C8x C    24.1400  -16.7927
            17  O7a O    19.4522  -18.1920
            18  C8y C    24.1400  -18.1920
            19  C8x C    22.9506  -18.8217
            20  C8x C    21.7611  -18.1920
            21  C1b C    26.5189  -18.1920
            22  O2a O    25.3294  -18.8217
            23  C1b C    28.8977  -18.1920
            24  C1c C    27.7083  -18.8217
            25  C1a C    31.2766  -16.7927
            26  C1c C    31.2766  -18.1920
            27  N1b N    30.0872  -18.8217
            28  C1a C    32.3961  -18.8217
            29  O1a O    27.7083  -20.2210
            30  C1z C    14.6945  -16.7227
            31  C1x C    13.9948  -18.1220
            32  C1y C    13.9948  -19.3814
            33  C1y C    13.5051  -18.6818
            34  C1y C    15.8140  -18.6818
            35  C1x C    12.3856  -19.8012
            36  C1x C    15.1143  -20.4309
            37  C1x C    13.5051  -17.3524
            38  C1x C    14.6945  -19.3115
            39  C1x C    15.8140  -17.3524
BOND        41
            1     1   2 2
            2     2   3 1
            3     1   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   12  13 1
            11    9  13 1
            12   14  15 2
            13   12  15 1
            14   14  16 1
            15   13  17 2
            16   16  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   21  22 1
            21   18  22 1
            22   23  24 1
            23   21  24 1
            24   25  26 1
            25   26  27 1
            26   23  27 1
            27   26  28 1
            28   24  29 1
            29   11  30 1
            30   30  31 1
            31   31  32 1
            32   37  33 1
            33   33  38 1
            34   38  34 1
            35   34  39 1
            36   39  30 1
            37   30  37 1
            38   32  35 1
            39   32  36 1
            40   33  35 1
            41   34  36 1


entry: D02766
name: --- - Valpromide - Depamide (TN)
formula: C8H17NO
remark: Therapeutic category: 1139
kcf:
ATOM        10
            1   C1c C    20.0786  -15.7473
            2   C1b C    20.0786  -14.3683
            3   C1b C    18.8691  -16.4660
            4   C5a C    21.2824  -16.4660
            5   C1b C    18.8633  -13.6612
            6   C1b C    17.6595  -15.7473
            7   N1a N    21.2824  -17.8625
            8   O5a O    22.4918  -15.7473
            9   C1a C    16.4560  -16.4660
            10  C1a C    17.6287  -14.3690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     5  10 1


entry: D02767
name: --- - Adatanserin hydrochloride (USAN)
formula: C21H31N5O. HCl
activity: Anti-anxiety agent; Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C1z C    18.5331  -14.6639
            2   C1x C    17.8402  -16.0497
            3   C1y C    17.8402  -17.2969
            4   C1y C    17.3551  -16.6040
            5   C1y C    19.6417  -16.6040
            6   C1x C    16.2465  -17.7126
            7   C1x C    18.9488  -18.3363
            8   C1x C    17.3551  -15.2875
            9   C1x C    18.5331  -17.2276
            10  C1x C    19.6417  -15.2875
            11  C1b C    20.8203  -13.2088
            12  N1b N    19.7117  -12.5852
            13  C5a C    18.5338  -13.2781
            14  N1y N    23.1762  -13.2088
            15  C1b C    21.9983  -12.5159
            16  O5a O    17.3280  -12.5950
            17  C1x C    23.1762  -14.5946
            18  C1x C    24.3763  -15.2875
            19  N1y N    25.5765  -14.5946
            20  C1x C    25.5765  -13.2088
            21  C1x C    24.3763  -12.5159
            22  N5x N    26.7766  -16.6733
            23  C8y C    26.7766  -15.2875
            24  C8x C    27.9767  -17.3662
            25  C8x C    29.1769  -16.6733
            26  C8x C    29.1769  -15.2875
            27  N5x N    27.9767  -14.5946
            28  X   Cl   32.8075  -15.0103
BOND        31
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13   11  12 1
            14   12  13 1
            15    1  13 1
            16   14  15 1
            17   11  15 1
            18   13  16 2
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   14  21 1
            25   22  23 1
            26   19  23 1
            27   22  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   23  27 2


entry: D02768
name: --- - Adefovir (USAN)
formula: C8H12N5O4P
activity: Antiviral
remark: Same as: C11277 Therapeutic category: 6250
kcf:
ATOM        18
            1   C8y C    30.5268  -18.7216
            2   C8y C    30.5268  -17.2550
            3   N4y N    29.1998  -19.1407
            4   N5x N    31.7839  -19.3502
            5   N5x N    29.1998  -16.8359
            6   C8y C    31.7839  -16.6263
            7   C8x C    28.3617  -18.0232
            8   C8x C    32.9713  -18.7216
            9   N5x N    32.9713  -17.2550
            10  N1a N    31.7839  -15.2295
            11  C1b C    29.1998  -20.5407
            12  C1b C    27.9935  -21.2370
            13  O2a O    26.7745  -20.5331
            14  C1b C    25.5469  -21.2424
            15  P1b P    24.3227  -20.5365
            16  O1c O    23.1102  -19.8365
            17  O1c O    23.6264  -21.7427
            18  O3b O    25.0255  -19.3188
BOND        19
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2


entry: D02769
name: --- - Adenosine phosphate (USAN) - Adenyl (TN)
formula: C10H14N5O7P
activity: Nutrient
remark: Same as: C00020
kcf:
ATOM        23
            1   N4y N    27.1600  -15.6800
            2   C8y C    28.2100  -16.4500
            3   C1y C    25.8300  -16.1000
            4   C8x C    27.5800  -14.2800
            5   C8y C    29.4000  -15.5400
            6   N5x N    28.3500  -17.8500
            7   O2x O    24.7100  -15.2600
            8   C1y C    25.4100  -17.3600
            9   N5x N    29.0500  -14.2800
            10  C8y C    30.6600  -16.1000
            11  C8x C    29.6800  -18.4100
            12  C1y C    23.5900  -16.0300
            13  C1y C    24.0100  -17.3600
            14  O1a O    26.1800  -18.4800
            15  N5x N    30.8700  -17.5700
            16  N1a N    31.7800  -15.2600
            17  C1b C    22.2600  -15.6100
            18  O1a O    23.5900  -18.6900
            19  O2b O    21.2100  -16.5900
            20  P1b P    19.8100  -16.5900
            21  O1c O    18.4100  -16.5900
            22  O1c O    19.8100  -17.9900
            23  O3b O    19.8100  -15.1200
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1


entry: D02770
name: --- - Adinazolam (USAN)
formula: C19H18ClN5
activity: Antidepressant; Sedative-hypnotic
remark: Therapeutic category: 1179
kcf:
ATOM        25
            1   C2y C    11.1259  -11.1671
            2   C8y C    10.3000  -10.0417
            3   C8y C    10.6577   -8.6876
            4   N4y N    11.9306   -8.1287
            5   N2x N    12.5341  -11.2150
            6   C8y C    13.1767   -8.7724
            7   C1x C    13.4417  -10.1485
            8   C8x C     9.6642   -7.7011
            9   C8x C     8.3132   -8.0683
            10  C8y C     7.9555   -9.4224
            11  C8x C     8.9490  -10.4088
            12  C8y C    10.4592  -12.4288
            13  C8x C     9.0302  -12.4818
            14  C8x C     8.3755  -13.7193
            15  C8x C     9.1200  -14.9050
            16  C8x C    10.5490  -14.9220
            17  C8x C    11.2036  -13.6145
            18  N5x N    14.1740   -7.7862
            19  N5x N    13.5442   -6.5330
            20  C8y C    12.1577   -6.7446
            21  C1b C    11.1723   -5.7481
            22  N1c N     9.7723   -5.7481
            23  C1a C     9.0760   -4.5418
            24  C1a C     9.0830   -6.9425
            25  X   Cl    6.6208   -9.7855
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 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   10  25 1


entry: D02771
name: --- - Adinazolam mesylate (USAN)
formula: C19H18ClN5. CH4SO3
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   C1a C    27.3163  -19.5660
            2   S4a S    28.7210  -19.5660
            3   O1d O    30.1257  -19.5660
            4   O3c O    28.7210  -18.1613
            5   O3c O    28.7210  -20.9708
            6   C2y C    23.7277  -17.7708
            7   C8y C    22.8767  -16.6694
            8   C8y C    23.1999  -15.3109
            9   N4y N    24.4549  -14.7225
            10  N2x N    25.1325  -17.7839
            11  C8y C    25.7128  -15.3334
            12  C1x C    26.0108  -16.6985
            13  C8x C    22.1853  -14.3521
            14  C8x C    20.8477  -14.7514
            15  C8y C    20.5246  -16.1100
            16  C8x C    21.5392  -17.0687
            17  C8y C    23.0942  -19.0449
            18  C8x C    21.6712  -19.0629
            19  C8x C    21.0491  -20.3825
            20  C8x C    21.8204  -21.5460
            21  C8x C    23.2452  -21.5277
            22  C8x C    23.8655  -20.2084
            23  N5x N    26.6825  -14.3258
            24  N5x N    26.0239  -13.0922
            25  C8y C    24.6471  -13.3373
            26  C1b C    23.6403  -12.3683
            27  N1c N    22.2449  -12.4028
            28  C1a C    21.5211  -11.2176
            29  C1a C    21.5873  -13.6103
            30  X   Cl   19.2032  -16.5048
BOND        32
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     8   9 1
            6     6  10 2
            7     9  11 1
            8     7   8 1
            9    10  12 1
            10    6   7 1
            11   11  12 1
            12    8  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  16 2
            17    6  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   11  23 2
            25   23  24 1
            26   24  25 2
            27    9  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   15  30 1


entry: D02772
name: --- - Adiphenine hydrochloride (USAN)
formula: C20H25NO2. HCl
activity: Relaxant [smooth muscle]
kcf:
ATOM        24
            1   C1c C    11.6900  -15.3300
            2   C7a C    11.6900  -13.9300
            3   C8y C    10.5000  -16.0300
            4   C8y C    12.8800  -16.0300
            5   O7a O    12.8800  -13.2300
            6   O7a O    10.5000  -13.2300
            7   C8x C    10.5000  -17.4300
            8   C8x C     9.3100  -15.3300
            9   C8x C    12.8800  -17.4300
            10  C8x C    14.0700  -15.3300
            11  C1b C    12.8800  -11.8300
            12  C8x C     9.3100  -18.0600
            13  C8x C     8.1200  -16.0300
            14  C8x C    14.0700  -18.0600
            15  C8x C    15.2600  -16.0300
            16  C8x C     8.1200  -17.4300
            17  C8x C    15.2600  -17.4300
            18  C1b C    14.0924  -11.1300
            19  C1b C    15.3049   -9.0300
            20  N1c N    14.0924   -9.7300
            21  C1a C    15.3049   -7.6300
            22  C1a C    12.8800   -7.6300
            23  C1b C    12.8800   -9.0300
            24  X   Cl   18.0600  -13.9300
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   13  16 2
            18   15  17 1
            19   11  18 1
            20   19  20 1
            21   18  20 1
            22   19  21 1
            23   22  23 1
            24   20  23 1


entry: D02773
name: --- - Adozelesin (USAN)
formula: C30H22N4O4
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        38
            1   C1x C    19.2500  -10.9200
            2   N1y N    19.2500  -12.3200
            3   C5a C    20.5100  -12.9500
            4   C8y C    21.7000  -12.2500
            5   O5a O    20.5100  -14.3500
            6   C8x C    22.1200  -10.9200
            7   N4x N    22.8200  -13.0900
            8   C8y C    23.5200  -10.9200
            9   C8y C    23.9400  -12.2500
            10  C8x C    24.4300   -9.8700
            11  C8x C    25.3400  -12.5300
            12  C8y C    25.8300  -10.1500
            13  C8x C    26.2500  -11.4800
            14  N1b N    26.6700   -9.1000
            15  C8y C    28.5600  -10.6400
            16  C5a C    28.0700   -9.3800
            17  C8y C    29.8900  -10.9200
            18  O5a O    28.9800   -8.3300
            19  C8x C    27.8600  -11.9000
            20  O2x O    28.8400  -12.9500
            21  C8y C    30.1000  -12.3200
            22  C8x C    31.3600  -12.8800
            23  C8x C    31.0100  -10.0800
            24  C1y C    17.9200  -10.5000
            25  C1z C    17.1500  -11.6200
            26  C2y C    17.9900  -12.7400
            27  C8y C    15.7500  -11.8300
            28  C8y C    15.1900  -13.1600
            29  C5x C    16.0300  -14.2100
            30  C2x C    17.4300  -14.0700
            31  O5x O    15.3300  -15.4700
            32  C1x C    16.6600  -10.4300
            33  C8y C    14.6300  -10.9200
            34  C8x C    13.4400  -11.6200
            35  N4x N    13.7200  -13.0200
            36  C1a C    14.6300   -9.5200
            37  C8x C    32.4980  -11.9603
            38  C8x C    32.2880  -10.5603
BOND        45
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     4   6 2
            5     4   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 2
            9     9  11 2
            10   10  12 1
            11   11  13 1
            12   12  14 1
            13    1   2 1
            14    8   9 1
            15   12  13 2
            16   15  16 1
            17   16  14 1
            18   15  17 1
            19   16  18 2
            20   15  19 2
            21   19  20 1
            22   20  21 1
            23   17  21 2
            24   21  22 1
            25   17  23 1
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29    2  26 1
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 1
            34   26  30 2
            35   29  31 2
            36   32  25 1
            37   32  24 1
            38   27  33 1
            39   33  34 2
            40   34  35 1
            41   28  35 1
            42   33  36 1
            43   22  37 2
            44   37  38 1
            45   38  23 2


entry: D02774
name: --- - Adrenalone (USAN)
formula: C9H11NO3
activity: Adrenergic [ophthalmic]
kcf:
ATOM        13
            1   C8y C     8.8900  -26.3900
            2   C8y C     8.8900  -27.7900
            3   C8x C    10.1024  -28.4900
            4   C8x C    11.3149  -27.7900
            5   C8y C    11.3149  -26.3900
            6   C8x C    10.1024  -25.6900
            7   O1a O     7.6776  -25.6900
            8   O1a O     7.6776  -28.4900
            9   C1b C    13.7397  -26.3900
            10  C5a C    12.5273  -25.6900
            11  O5a O    12.5273  -24.2900
            12  C1a C    16.1646  -26.3900
            13  N1b N    14.9522  -25.6900
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     9  10 1
            10    5  10 1
            11   10  11 2
            12   12  13 1
            13    9  13 1


entry: D02775
name: --- - Adrogolide hydrochloride (USAN)
formula: C22H25NO4S. HCl
activity: Treatment of the symptoms of Parkinson's disease [dopamine D1 receptor agonist]
remark: Therapeutic category: 1169
kcf:
ATOM        29
            1   O7a O     8.1200  -13.3700
            2   C7a C     6.8600  -14.0700
            3   C1a C     6.8600  -15.4700
            4   C1x C     5.6700   -9.1700
            5   C1x C     5.6700   -7.7700
            6   C1y C     6.8600   -7.0700
            7   C1y C     8.1200   -7.7700
            8   C8y C     8.1200   -9.1700
            9   C8y C     6.8600   -9.8700
            10  N1x N     6.8600   -5.6700
            11  C1x C     8.1200   -4.9700
            12  C8y C     9.3100   -5.6700
            13  C8y C     9.3100   -7.0700
            14  C8x C     9.3100   -9.8700
            15  C8y C     9.3100  -11.2700
            16  C8y C     8.1200  -11.9700
            17  C8x C     6.8600  -11.2700
            18  O7a O    11.7600   -9.8700
            19  C7a C    11.7600  -11.2700
            20  O7a O    10.5000  -11.9700
            21  S2x S    10.6400   -5.2500
            22  C8y C    11.4800   -6.3700
            23  C8x C    10.6400   -7.4900
            24  C1a C    12.9500  -11.9700
            25  O7a O     5.6700  -13.3700
            26  C1b C    12.6700   -5.6700
            27  C1b C    13.9300   -6.3700
            28  C1a C    15.1200   -5.6700
            29  X   Cl   18.1300  -11.0600
BOND        31
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    8  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17   9 2
            19   18  19 2
            20   19  20 1
            21   15  20 1
            22   12  21 1
            23   21  22 1
            24   22  23 2
            25   13  23 1
            26   19  24 1
            27    1  16 1
            28   25   2 2
            29   22  26 1
            30   26  27 1
            31   27  28 1


entry: D02777
name: --- - Abamectin (USAN) - Endecto (TN)
activity: Antiparasitic
comment:
Mixture consisting of 80 percent or more of Abamectin component B1a (CAS 65195-55-3) and 20 percent or less of Abamectin component B1b (CAS 65195-56-4).


entry: D02780
name: --- - Acamprosate calcium (USAN) - Campral (TN)
formula: (C5H10NO4S)2. Ca
activity: Treatment of alcohol dependency
remark: Therapeutic category: 3939
kcf:
ATOM        23
            1   C1a C    21.6233  -20.9826
            2   C5a C    22.8217  -21.6744
            3   N1b N    24.0200  -20.9826
            4   C1b C    25.2183  -21.6744
            5   C1b C    26.4166  -20.9826
            6   C1b C    27.6150  -21.6744
            7   S4a S    28.8134  -20.9826
            8   O5a O    22.8217  -23.0582
            9   O0  O    30.0258  -21.6827 #-
            10  O3c O    30.0258  -20.2826
            11  O3c O    27.6009  -20.2826
            12  Z   Ca   34.4228  -22.0203 #2+
            13  C1a C    21.6233  -20.9826
            14  C5a C    22.8217  -21.6744
            15  N1b N    24.0200  -20.9826
            16  C1b C    25.2183  -21.6744
            17  C1b C    26.4166  -20.9826
            18  C1b C    27.6150  -21.6744
            19  S4a S    28.8134  -20.9826
            20  O0  O    30.0258  -21.6827 #-
            21  O3c O    30.0258  -20.2826
            22  O3c O    27.6009  -20.2826
            23  O5a O    22.8217  -23.0582
BOND        20
            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     2   8 2
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   14  23 2
            18   19  20 1
            19   19  21 2
            20   19  22 2


entry: D02785
name: --- - Aklomide (USAN)
formula: C7H5ClN2O3
activity: Coccidiostat [for poultry]
kcf:
ATOM        13
            1   C8x C    25.0828  -20.5963
            2   C8x C    25.0828  -21.9976
            3   C8y C    26.2740  -22.6983
            4   C8x C    27.5352  -21.9976
            5   C8y C    27.5352  -20.5963
            6   C8y C    26.2740  -19.9657
            7   C5a C    26.2740  -18.5643
            8   N1a N    27.5352  -17.8636
            9   O5a O    25.0828  -17.7936
            10  X   Cl   28.7264  -19.9657
            11  N2b N    26.2740  -24.0997 #+
            12  O0  O    27.4876  -24.8003 #-
            13  O3a O    25.0604  -24.8003
BOND        13
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     5  10 1
            10    4   5 1
            11    3  11 1
            12   11  12 1
            13   11  13 2


entry: D02787
name: --- - Alaproclate (USAN)
formula: C13H18ClNO2
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin reuptake inhibitor
kcf:
ATOM        17
            1   C1c C    27.4400   -7.6300
            2   N1a N    27.4400   -9.0300
            3   C1a C    28.6524   -6.9300
            4   C7a C    26.2276   -6.9300
            5   O7a O    25.0151   -7.6300
            6   C1d C    23.8027   -6.9300
            7   C1b C    22.5903   -7.6300
            8   C8y C    21.3778   -6.9300
            9   C8x C    20.1654   -7.6300
            10  O7a O    26.2276   -5.5300
            11  C1a C    25.0151   -6.2300
            12  C1a C    22.5903   -6.2300
            13  C8x C    21.3778   -5.5300
            14  C8x C    20.1654   -4.8300
            15  C8y C    18.9530   -5.5300
            16  C8x C    18.9530   -6.9300
            17  X   Cl   17.7405   -4.8300
BOND        17
            1     1   3 1
            2     1   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     1   2 1 #Down
            9     4  10 2
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    9  16 1
            17   15  17 1


entry: D02795
name: --- - Albumin iodinated I 131 (USP)
remark: Therapeutic category: 4300
activity:
Diagnostic aid [blood volume determination]; Diagnostic aid [intrathecal imaging]; Radioactive agent


entry: D02797
name: --- - Albutoin (USAN) - Euprax (TN)
formula: C10H16N2OS
activity: Anticonvulsant
remark: Therapeutic category: 1132
kcf:
ATOM        14
            1   C1y C    28.4664  -19.1500
            2   C5x C    27.0737  -19.1815
            3   N1x N    28.8573  -17.8074
            4   C1b C    29.4795  -20.1731
            5   N1y N    26.5807  -17.8729
            6   C2y C    27.6990  -17.0333
            7   S0  S    27.7206  -15.6379
            8   O5x O    26.1868  -20.2628
            9   C1b C    25.3867  -17.1493
            10  C2b C    24.1743  -17.8493
            11  C2a C    22.9619  -17.1493
            12  C1c C    30.8795  -20.1731
            13  C1a C    31.5714  -21.3716
            14  C1a C    31.5828  -18.9551
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 1
            11   10  11 2
            12    4  12 1
            13   12  13 1
            14   12  14 1


entry: D02801
name: --- - Alemcinal (USAN)
formula: C38H67NO10
activity: Gastrointestinal prokinetic [motilin agonist]
remark: Therapeutic category: 2399
kcf:
ATOM        49
            1   C1y C    18.7503  -14.4448
            2   C1z C    18.7503  -13.2072
            3   C1y C    17.6753  -15.0584
            4   O2a O    19.8568  -15.0950
            5   C1x C    17.6753  -12.5884
            6   C1a C    19.9144  -13.6004
            7   C1y C    17.6753  -16.2960
            8   C1a C    16.7311  -14.1308
            9   C1y C    20.9685  -14.4448
            10  C2y C    17.6753  -11.3456
            11  O2a O    18.3465  -17.5283
            12  C1y C    16.6107  -16.9148
            13  C1y C    21.5978  -15.5042
            14  O2x O    21.5716  -13.3646
            15  C2y C    16.6107  -10.7319
            16  C1a C    18.7503  -10.7319
            17  C1y C    19.2799  -18.5403
            18  C7x C    15.5357  -16.2960
            19  C1a C    16.6107  -18.1523
            20  C1y C    22.8302  -15.4937
            21  O1a O    20.9948  -16.5897
            22  C1y C    22.8092  -13.3541
            23  C1y C    15.5357  -11.3456
            24  O2x O    21.8440   -8.8376
            25  C1x C    19.2799  -19.7728
            26  O2x O    20.3550  -17.9216
            27  O7x O    15.5357  -15.0584
            28  O7x O    14.5760  -17.1560
            29  C1x C    23.4332  -14.4186
            30  N1c N    23.4647  -16.5529
            31  C1a C    23.4176  -12.2790
            32  C1y C    15.5357  -12.5884
            33  C1a C    14.4660  -10.7319
            34  C1z C    20.3550  -20.3967
            35  C1y C    21.4195  -18.5403
            36  C1y C    14.4660  -14.4448
            37  C1b C    24.3195  -17.8009
            38  C1a C    24.6971  -16.5372
            39  C1y C    14.4660  -13.2072
            40  O1a O    16.6107  -13.2072
            41  C1x C    21.4195  -19.7728
            42  O2a O    20.3550  -21.5978
            43  C1a C    22.4946  -17.9269
            44  C1b C    13.3961  -15.0584
            45  C1a C    21.3514  -22.4682
            46  C1a C    13.4276  -16.0757
            47  C1a C    13.3783  -12.5799
            48  C1a C    21.4426  -21.0247
            49  C1a C    25.5754  -17.8009
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     9   4 1 #Down
            9     5  10 1
            10    7  11 1 #Down
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1 #Down
            16   17  11 1 #Down
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1
            24   17  25 1
            25   17  26 1
            26   18  27 1
            27   18  28 2
            28   20  29 1
            29   20  30 1 #Down
            30   22  31 1 #Down
            31   23  32 1
            32   23  33 1 #Up
            33   25  34 1
            34   26  35 1
            35   27  36 1
            36   30  37 1
            37   30  38 1
            38   32  39 1
            39   32  40 1 #Up
            40   34  41 1
            41   34  42 1 #Down
            42   35  43 1 #Up
            43   36  44 1 #Down
            44   42  45 1
            45   44  46 1
            46   22  29 1
            47   35  41 1
            48   36  39 1
            49   39  47 1 #Down
            50   34  48 1 #Up
            51   37  49 1
            52    2  24 1 #Up


entry: D02803
name: --- - Aletamine hydrochloride (USAN)
formula: C11H15N. HCl
activity: Antidepressant
kcf:
ATOM        13
            1   X   Cl   31.3522   -9.4814
            2   C8x C    18.6119   -9.1069
            3   C8x C    18.6119  -10.5091
            4   C8x C    19.8292  -11.2102
            5   C8x C    21.0393  -10.5091
            6   C8y C    21.0393   -9.1069
            7   C8x C    19.8292   -8.4058
            8   C1b C    22.2448   -8.4058
            9   C1c C    23.4557   -9.0998
            10  C1b C    24.6667   -8.3987
            11  C2b C    25.8777   -9.0927
            12  C2a C    27.0887   -8.3916
            13  N1a N    23.4588  -10.5020
BOND        12
            1     8   9 1
            2     2   3 2
            3     9  10 1
            4     3   4 1
            5    10  11 1
            6     4   5 2
            7    11  12 2
            8     5   6 1
            9     6   7 2
            10    7   2 1
            11    6   8 1
            12    9  13 1


entry: D02804
name: --- - Alexidine (USAN)
formula: C26H56N10
activity: Antineoplastic
kcf:
ATOM        36
            1   C1a C    11.9700  -21.0700
            2   C1b C    13.1824  -20.3700
            3   C1b C    14.3949  -21.0700
            4   C1b C    15.6073  -20.3700
            5   C1c C    16.8197  -21.0700
            6   C1b C    18.0322  -20.3700
            7   N1b N    19.2446  -21.0700
            8   C2c C    20.4570  -20.3700
            9   N1b N    21.6695  -21.0700
            10  C2c C    22.8819  -20.3700
            11  N1b N    24.0944  -21.0700
            12  C1b C    25.4468  -20.3700
            13  C1b C    26.6592  -21.0700
            14  N1b N    28.0117  -20.3700
            15  C2c C    29.2241  -21.0700
            16  N1b N    30.4365  -20.3700
            17  C2c C    31.6490  -21.0700
            18  N1b N    32.8614  -20.3700
            19  C1b C    34.0738  -21.0700
            20  C1c C    35.2863  -20.3700
            21  C1b C    36.4988  -21.0700
            22  C1b C    37.7112  -20.3700
            23  C1b C    38.9237  -21.0700
            24  C1a C    40.1361  -20.3700
            25  C1a C    15.6073  -23.1700
            26  C1b C    16.8197  -22.4700
            27  N2a N    20.4570  -18.9700
            28  N2a N    22.8819  -18.9700
            29  N2a N    29.2241  -22.4696
            30  N2a N    31.6490  -22.4700
            31  C1b C    35.2863  -18.9700
            32  C1a C    36.4940  -18.2727
            33  C1b C    25.4468  -20.3700
            34  C1b C    26.6592  -21.0700
            35  C1b C    25.4468  -20.3700
            36  C1b C    26.6592  -21.0700
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     9  10 1
            10   10  11 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   25  26 1
            22   26   5 1
            23    8  27 2
            24   10  28 2
            25   15  29 2
            26   17  30 2
            27   20  31 1
            28   31  32 1
            29   11  12 1
            30   12  13 1
            31   13  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  14 1


entry: D02806
name: --- - Alfaprostol (USAN) - Gabbrostim (TN)
formula: C24H38O5
activity: Prostaglandin [veterinary]
kcf:
ATOM        29
            1   C3b C    25.4874  -17.6089
            2   C1c C    26.4811  -18.5098
            3   C1b C    27.7216  -17.5624
            4   C1b C    28.9407  -18.2554
            5   C1y C    30.1192  -17.5644
            6   C1x C    31.3241  -18.2495
            7   C1x C    32.5318  -17.5414
            8   C1x C    32.5226  -16.1415
            9   C1x C    31.3177  -15.4565
            10  C1x C    30.1099  -16.1645
            11  O1a O    26.4811  -19.9098
            12  C3b C    24.3575  -16.7590
            13  C1y C    22.9582  -14.2532
            14  C1y C    22.9590  -15.6357
            15  C1y C    21.6449  -13.7692
            16  C1b C    24.1332  -12.7946
            17  C1y C    21.5066  -15.9812
            18  C1x C    20.7462  -14.8060
            19  O1a O    21.3684  -12.3869
            20  O1a O    20.9536  -17.2946
            21  C2b C    25.4362  -13.3374
            22  C2b C    26.8255  -13.3374
            23  C1b C    28.0081  -12.6372
            24  C1b C    29.2113  -13.3319
            25  C1b C    30.4145  -12.6372
            26  C7a C    31.6176  -13.3319
            27  O7a O    32.8208  -12.6372
            28  O7a O    31.6176  -14.7211
            29  C1a C    34.0445  -13.3440
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    2  11 1 #Up
            12    1  12 3
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   17  20 1 #Down
            20   17  18 1
            21   16  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   14  12 1 #Up


entry: D02807
name: --- - Algeldrate (USAN)
formula: AlH3O3. xH2O
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        5
            1   O1a O    18.2220  -16.4284
            2   Z   Al   19.4057  -15.7320
            3   O1a O    20.6592  -16.4284
            4   O1a O    19.4057  -14.3393
            5   O0  O    24.9075  -15.1720
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1


entry: D02808
name: --- - Algestone acetonide (USAN)
formula: C24H34O4
activity: Anti-inflammatory
kcf:
ATOM        28
            1   C1x C    17.1519  -26.4916
            2   C5x C    17.1519  -27.8491
            3   C2x C    18.3275  -28.5276
            4   C2y C    19.5029  -27.8491
            5   C1z C    19.5029  -26.4916
            6   C1x C    18.3275  -25.8128
            7   C1x C    20.6786  -28.5276
            8   C1x C    21.8540  -27.8491
            9   C1y C    21.8540  -26.4916
            10  C1y C    20.6786  -25.8128
            11  C1y C    23.0297  -25.8128
            12  C1z C    23.0297  -24.4556
            13  C1x C    21.8540  -23.7770
            14  C1x C    20.6786  -24.4556
            15  C1x C    25.3807  -25.8128
            16  C1y C    25.3807  -24.4556
            17  C1z C    24.2052  -23.7770
            18  C1a C    23.0566  -23.0982
            19  C1a C    19.4999  -25.0951
            20  O5x O    15.9516  -28.5423
            21  C5a C    24.2048  -22.3535
            22  O5a O    23.0086  -21.6634
            23  C1a C    25.4263  -21.6479
            24  O2x O    25.4084  -23.0514
            25  O2x O    26.8041  -24.4472
            26  C1z C    26.8041  -23.0514
            27  C1a C    28.0937  -23.5855
            28  C1a C    27.5055  -21.8366
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   25  26 1
            31   26  27 1
            32   26  28 1


entry: D02809
name: --- - Algestone acetophenide (USAN) - Deladroxone (TN)
formula: C29H36O4
activity: Progestin
kcf:
ATOM        33
            1   C1x C     6.2319  -11.7916
            2   C5x C     6.2319  -13.1491
            3   C2x C     7.4075  -13.8276
            4   C2y C     8.5829  -13.1491
            5   C1z C     8.5829  -11.7916
            6   C1x C     7.4075  -11.1128
            7   C1x C     9.7586  -13.8276
            8   C1x C    10.9340  -13.1491
            9   C1y C    10.9340  -11.7916
            10  C1y C     9.7586  -11.1128
            11  C1y C    12.1097  -11.1128
            12  C1z C    12.1097   -9.7556
            13  C1x C    10.9340   -9.0770
            14  C1x C     9.7586   -9.7556
            15  C1x C    14.4607  -11.1128
            16  C1y C    14.4607   -9.7556
            17  C1z C    13.2852   -9.0770
            18  C1a C    12.1366   -8.3982
            19  C1a C     8.5799  -10.3951
            20  O5x O     5.0316  -13.8423
            21  C5a C    13.2848   -7.6535
            22  O5a O    12.0886   -6.9634
            23  C1a C    14.5063   -6.9479
            24  O2x O    14.4884   -8.3514
            25  O2x O    15.8841   -9.7472
            26  C1z C    15.8841   -8.3514
            27  C8y C    17.1737   -8.8855
            28  C1a C    16.5855   -7.1366
            29  C8x C    17.1737  -10.2855
            30  C8x C    18.3861  -10.9855
            31  C8x C    19.5985  -10.2855
            32  C8x C    19.5985   -8.8855
            33  C8x C    18.3861   -8.1855
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   25  26 1
            31   26  27 1
            32   26  28 1
            33   27  29 2
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   27  33 1


entry: D02811
name: --- - Alicaforsen sodium (USAN)
formula: C192H225N75O98P19S19. 19Na
comment: anti-ICAM-1 antisense
activity:
Anti-inflammatory used in the treatment of steroid dependent Crohn's disease, ulcerative colitis, psoriasis, rheumatoid arthritis, and renal transplant [anti-ICAM-1 antisense]


entry: D02812
name: --- - Aliflurane (USAN)
formula: C4H3ClF4O
activity: Anesthetic [inhalation]
kcf:
ATOM        10
            1   C1z C    24.0971  -17.0889
            2   C1z C    25.5021  -17.0889
            3   C1z C    24.7960  -15.8808
            4   X   F    24.0971  -14.6678
            5   X   F    22.6971  -17.0877
            6   O2a O    26.9021  -17.0815
            7   X   Cl   25.4896  -14.6647
            8   X   F    23.3971  -18.3013
            9   X   F    26.1971  -18.3013
            10  C1a C    27.6021  -15.8691
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     3   4 1
            5     1   5 1
            6     2   6 1
            7     3   7 1
            8     1   8 1
            9     9   2 1
            10    6  10 1


entry: D02813
name: --- - Alipamide (USAN)
formula: C9H12ClN3O3S
activity: Diuretic; Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        17
            1   N1c N    26.7400  -16.3100
            2   N1b N    25.5500  -16.9400
            3   C5a C    24.3600  -16.2400
            4   C8y C    23.1000  -16.9400
            5   O5a O    24.3600  -14.9100
            6   C8x C    21.9100  -16.2400
            7   C8x C    23.1000  -18.3400
            8   C8y C    20.7200  -16.9400
            9   C8x C    21.9800  -19.0400
            10  C8y C    20.7200  -18.3400
            11  S4a S    19.5300  -16.3100
            12  X   Cl   19.6000  -19.0400
            13  N1a N    20.3700  -15.1900
            14  O3c O    18.6200  -17.5700
            15  O3c O    18.2700  -15.6100
            16  C1a C    27.9524  -17.0100
            17  C1a C    26.7400  -14.9100
BOND        17
            1     4   7 2
            2     6   8 2
            3     7   9 1
            4     8  10 1
            5     8  11 1
            6    10  12 1
            7    11  13 1
            8    11  14 2
            9    11  15 2
            10    9  10 2
            11    1   2 1
            12    2   3 1
            13    3   4 1
            14    3   5 2
            15    4   6 1
            16    1  16 1
            17    1  17 1


entry: D02814
name: --- - Alitame (USAN) - Aclame (TN)
formula: (C14H25N3O4S)2. 5H2O
activity: Sweetener
remark: Therapeutic category: 7149
kcf:
ATOM        49
            1   S2x S    19.6700  -17.8500
            2   C1z C    19.6700  -19.2500
            3   C1y C    21.0700  -19.2500
            4   C1z C    21.0700  -17.8500
            5   C1a C    19.6700  -20.6500
            6   C1a C    22.4700  -17.8500
            7   C1a C    18.2700  -19.2500
            8   C1a C    21.0700  -16.4500
            9   N1b N    22.7024  -19.9500
            10  C5a C    23.9149  -19.2500
            11  C1c C    25.1273  -19.9500
            12  N1b N    26.3397  -19.2500
            13  O5a O    23.9149  -17.8500
            14  C5a C    27.5324  -19.9500
            15  C1c C    28.7449  -19.2500
            16  C1b C    29.9573  -19.9500
            17  C6a C    31.1697  -19.2500
            18  O6a O    32.3822  -19.9500
            19  C1a C    25.1273  -21.3500
            20  O5a O    27.5324  -21.3500
            21  N1a N    28.7449  -17.8502
            22  O6a O    31.1697  -17.8500
            23  O0  O    38.8499  -21.2100
            24  S2x S    19.6700  -17.8500
            25  C1z C    19.6700  -19.2500
            26  C1y C    21.0700  -19.2500
            27  C1z C    21.0700  -17.8500
            28  C1a C    22.4700  -17.8500
            29  C1a C    21.0700  -16.4500
            30  N1b N    22.7024  -19.9500
            31  C5a C    23.9149  -19.2500
            32  C1c C    25.1273  -19.9500
            33  N1b N    26.3397  -19.2500
            34  C5a C    27.5324  -19.9500
            35  C1c C    28.7449  -19.2500
            36  C1b C    29.9573  -19.9500
            37  C6a C    31.1697  -19.2500
            38  O6a O    32.3822  -19.9500
            39  O6a O    31.1697  -17.8500
            40  N1a N    28.7449  -17.8502
            41  O5a O    27.5324  -21.3500
            42  C1a C    25.1273  -21.3500
            43  O5a O    23.9149  -17.8500
            44  C1a C    19.6700  -20.6500
            45  C1a C    18.2700  -19.2500
            46  O0  O    38.8499  -21.2100
            47  O0  O    38.8499  -21.2100
            48  O0  O    38.8499  -21.2100
            49  O0  O    38.8499  -21.2100
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1
            6     4   6 1
            7     2   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   11  19 1 #Up
            20   14  20 2
            21   15  21 1 #Up
            22   17  22 2
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   24  27 1
            27   25  44 1
            28   27  28 1
            29   25  45 1
            30   27  29 1
            31   26  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   31  43 2
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  42 1 #Up
            42   34  41 2
            43   35  40 1 #Up
            44   37  39 2


entry: D02815
name: --- - Alitretinoin (USAN) - Panretin (TN)
formula: C20H28O2
remark: Therapeutic category: 4291
activity:
Antineoplastic used in the treatment of AIDS-related Kaposi's sarcoma and in the treatment of acute promyelocytic leukemia

kcf:
ATOM        22
            1   C1z C     8.1200  -15.1200
            2   C1x C     6.9300  -15.8200
            3   C1x C     6.9300  -17.2200
            4   C1x C     8.1200  -17.9200
            5   C2y C     9.3100  -17.2200
            6   C2y C     9.3100  -15.8200
            7   C1a C    10.5700  -17.9200
            8   C2b C    11.7600  -15.8200
            9   C2b C    10.5700  -15.1200
            10  C2b C    14.2100  -15.8200
            11  C2c C    12.9500  -15.1200
            12  C2b C    16.5900  -15.8200
            13  C2b C    15.4000  -15.1200
            14  C2b C    19.0400  -15.8200
            15  C2c C    17.8500  -15.1200
            16  O6a O    21.4900  -15.8200
            17  C6a C    20.2300  -15.1200
            18  C1a C    12.9500  -13.7200
            19  C1a C    17.8500  -13.7200
            20  O6a O    20.2300  -13.7200
            21  C1a C     8.8075  -13.8904
            22  C1a C     7.4058  -13.8957
BOND        22
            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     5   7 1
            8     8   9 2
            9     6   9 1
            10   10  11 2
            11    8  11 1
            12   12  13 2
            13   10  13 1
            14   14  15 2
            15   12  15 1
            16   16  17 1
            17   14  17 1
            18   11  18 1
            19   15  19 1
            20   17  20 2
            21    1  22 1
            22    1  21 1


entry: D02816
name: --- - Alkyl (C12-15) benzoate (NF)
formula: C7H5O
activity: Pharmaceutic aid [vehicle, oleaginous]; Pharmaceutic aid [emolient]
comment: R= C12 to C15 primary or branched alkyl group
kcf:
ATOM        9
            1   C8x C    15.5400  -15.1200
            2   C8x C    14.3276  -15.8200
            3   C8x C    14.3276  -17.2200
            4   C8x C    15.5400  -17.9200
            5   C8x C    16.7524  -17.2200
            6   C8y C    16.7524  -15.8200
            7   Z   OR   19.1773  -15.8200
            8   C5a C    17.9649  -15.1200
            9   O5a O    17.9649  -13.7200
BOND        9
            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     6   8 1
            9     8   9 2


entry: D02817
name: --- - Allobarbital (USAN)
formula: C10H12N2O3
activity: Sedative-hypnotic
remark: Therapeutic category: 1125
comment: Component of Salsocain (TN)
kcf:
ATOM        15
            1   C1z C    25.6956  -11.8010
            2   C5x C    25.6956  -13.2018
            3   C5x C    24.4817  -11.1006
            4   C1b C    27.0847  -11.8010
            5   C1b C    25.6899  -10.4060
            6   N1x N    24.4817  -13.9079
            7   O5x O    26.9097  -13.9079
            8   N1x N    23.2619  -11.8010
            9   O5x O    24.4817   -9.6998
            10  C2b C    27.7734  -10.5928
            11  C2b C    26.9038   -9.7056
            12  C5x C    23.2619  -13.2018
            13  C2a C    29.1742  -10.5928
            14  C2a C    26.9038   -8.3108
            15  O5x O    22.0480  -13.9079
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 2
            13   11  14 2
            14   12  15 2
            15    8  12 1


entry: D02818
name: --- - Allyl isothiocyanate (USP)
formula: C4H5NS
kcf:
ATOM        6
            1   C2b C    17.6875  -15.0499
            2   C1b C    18.8998  -15.7499
            3   N2b N    20.1122  -15.0499
            4   C2a C    16.4750  -15.7499
            5   C0  C    21.3247  -15.7499
            6   S0  S    22.5372  -16.4499
BOND        5
            1     1   2 1
            2     2   3 1
            3     4   1 2
            4     3   5 2
            5     5   6 2


entry: D02819
name: --- - Almadrate sulfate (USAN)
formula: Mg2Al4H6SO14. xH2O
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        22
            1   O1a O     9.8485  -15.8436
            2   Z   Al   11.0026  -15.2024
            3   O2a O    12.3491  -15.8436
            4   O1a O    11.0026  -13.9200
            5   Z   Al   13.5879  -15.2024
            6   O1a O    13.5879  -13.9200
            7   O2a O    14.8910  -15.8436
            8   Z   Mg   16.2580  -15.2024
            9   O2a O    17.8174  -15.8436
            10  S4a S    19.0563  -15.2024
            11  O3c O    19.0563  -13.9200
            12  O2a O    20.2951  -15.8436
            13  Z   Mg   21.5339  -15.2024
            14  O2a O    23.0934  -15.8436
            15  Z   Al   24.3322  -15.2024
            16  O1a O    24.3322  -13.9200
            17  O2a O    25.5711  -15.8436
            18  Z   Al   26.8099  -15.2024
            19  O1a O    26.8099  -13.9200
            20  O1a O    28.0487  -15.8436
            21  O3c O    19.0563  -16.4848
            22  O0  O    25.7388  -18.7841
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   10  21 2


entry: D02821
name: --- - Almagate (USAN) - Almax (TN)
formula: 2H2O. 7OH. 3Mg. CO3. Al
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        17
            1   Z   Al   10.4300   -7.2800 #3+
            2   Z   Mg   10.4300   -9.4500 #2+
            3   O0  O    15.3300   -9.2400 #-
            4   C6a C    16.5424   -8.5400
            5   O0  O    17.7549   -9.2400 #-
            6   O6a O    16.5424   -7.1402
            7   O0  O    22.2600   -7.2800 #-
            8   O0  O    22.6800   -9.5200
            9   Z   Mg   10.4300   -9.4500 #2+
            10  Z   Mg   10.4300   -9.4500 #2+
            11  O0  O    22.2600   -7.2800 #-
            12  O0  O    22.2600   -7.2800 #-
            13  O0  O    22.2600   -7.2800 #-
            14  O0  O    22.2600   -7.2800 #-
            15  O0  O    22.2600   -7.2800 #-
            16  O0  O    22.2600   -7.2800 #-
            17  O0  O    22.6800   -9.5200
BOND        3
            1     3   4 1
            2     4   5 1
            3     4   6 2


entry: D02822
name: --- - Almitrine mesylate (USAN) - Vectarion (TN)
formula: C26H29F2N7. (CH4SO3)2
activity: Respiratory stimulant
kcf:
ATOM        45
            1   S4a S    29.8066  -15.7113
            2   C1a C    28.3966  -15.7113
            3   O1d O    31.2166  -15.7113
            4   O3c O    29.8066  -14.3014
            5   O3c O    29.8066  -17.1213
            6   C8x C    19.1772  -19.4523
            7   C8y C    19.1772  -20.8562
            8   C8x C    20.3930  -21.5582
            9   C8x C    21.6090  -20.8562
            10  C8y C    21.6090  -19.4523
            11  C8x C    20.3930  -18.7503
            12  C8x C    24.0406  -20.8562
            13  C8y C    24.0406  -19.4523
            14  C1c C    22.8248  -18.7503
            15  C8x C    25.2566  -21.5582
            16  C8y C    26.4724  -20.8562
            17  C8x C    26.4724  -19.4523
            18  C8x C    25.2566  -18.7503
            19  N1y N    22.8248  -17.3463
            20  C1x C    24.0428  -16.6431
            21  C1x C    24.0428  -15.2392
            22  N1y N    22.8268  -14.5372
            23  C1x C    21.6090  -15.2404
            24  C1x C    21.6090  -16.6443
            25  C8y C    22.8268  -13.1344
            26  N5x N    24.0433  -12.4321
            27  C8y C    24.0433  -11.0282
            28  N5x N    22.8273  -10.3262
            29  C8y C    21.6110  -11.0285
            30  N5x N    21.6110  -12.4324
            31  X   F    17.9614  -21.5582
            32  X   F    27.6924  -21.5605
            33  N1b N    20.4126  -10.3364
            34  N1b N    25.2421  -10.3358
            35  C1b C    19.2221  -11.0236
            36  C2b C    18.0275  -10.3337
            37  C2a C    16.8346  -11.0222
            38  C1b C    26.4331  -11.0233
            39  C2b C    27.6276  -10.3335
            40  C2a C    28.8204  -11.0222
            41  S4a S    29.8066  -15.7113
            42  C1a C    28.3966  -15.7113
            43  O1d O    31.2166  -15.7113
            44  O3c O    29.8066  -14.3014
            45  O3c O    29.8066  -17.1213
BOND        46
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6     6  11 1
            7    12  13 1
            8    13  14 1
            9    10  14 1
            10   12  15 2
            11   15  16 1
            12   16  17 2
            13   17  18 1
            14   13  18 2
            15   14  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   19  24 1
            22   22  25 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   25  30 1
            29    7  31 1
            30   16  32 1
            31   29  33 1
            32   27  34 1
            33   33  35 1
            34   35  36 1
            35   36  37 2
            36   34  38 1
            37   38  39 1
            38   39  40 2
            39    1   2 1
            40    1   3 1
            41    1   4 2
            42    1   5 2
            43   41  42 1
            44   41  43 1
            45   41  44 2
            46   41  45 2


entry: D02824
name: --- - Almotriptan (USAN)
formula: C17H25N3O2S
activity: Antimigraine
kcf:
ATOM        23
            1   C8y C    28.7441  -18.7760
            2   C8y C    28.7441  -20.1826
            3   C8y C    30.0803  -18.3540
            4   C8x C    27.5484  -18.0726
            5   N4x N    30.0803  -20.6046
            6   C8x C    27.5484  -20.8859
            7   C8x C    30.9243  -19.4792
            8   C8y C    26.3528  -18.7760
            9   C8x C    26.3528  -20.1826
            10  C1b C    25.0869  -18.0726
            11  S4a S    23.8912  -18.7760
            12  O3c O    24.8759  -19.7606
            13  O3c O    22.9066  -19.7606
            14  N1y N    22.8980  -17.7801
            15  C1x C    23.3329  -16.4424
            16  C1x C    22.1950  -15.6153
            17  C1x C    21.0569  -16.4419
            18  C1x C    21.4913  -17.7797
            19  C1b C    30.0803  -16.9521
            20  C1b C    31.2827  -16.2579
            21  N1c N    31.2827  -14.8400
            22  C1a C    32.5006  -14.1368
            23  C1a C    30.0757  -14.1432
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 2
            13    5   7 1
            14    8   9 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21    3  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1


entry: D02825
name: --- - Almotriptan malate (USAN) - Axert (TN)
formula: C17H25N3O2S. C4H6O5
activity: Antimigraine [5HT1D agonist]
remark: Therapeutic category: 2160
kcf:
ATOM        32
            1   O6a O    32.3870  -18.3686
            2   C6a C    33.5912  -19.0639
            3   C1c C    34.7956  -18.3686
            4   C1b C    35.9998  -19.0639
            5   C6a C    37.2041  -18.3686
            6   O6a O    38.4085  -19.0639
            7   O6a O    33.5912  -20.4544
            8   O6a O    37.2041  -16.9782
            9   O1a O    34.7956  -16.9783
            10  C8y C    27.2363  -19.5213
            11  C8y C    27.2363  -20.9261
            12  C8y C    28.5707  -19.0999
            13  C8x C    26.0422  -18.8188
            14  N4x N    28.5707  -21.3475
            15  C8x C    26.0422  -21.6284
            16  C8x C    29.4136  -20.2236
            17  C8y C    24.8481  -19.5213
            18  C8x C    24.8481  -20.9261
            19  C1b C    23.5839  -18.8188
            20  S4a S    22.3898  -19.5213
            21  O3c O    23.3732  -20.5046
            22  O3c O    21.4065  -20.5046
            23  N1y N    21.3979  -18.5267
            24  C1x C    21.8322  -17.1908
            25  C1x C    20.6958  -16.3648
            26  C1x C    19.5592  -17.1903
            27  C1x C    19.9930  -18.5263
            28  C1b C    28.5707  -17.6998
            29  C1b C    29.7716  -17.0065
            30  N1c N    29.7716  -15.5905
            31  C1a C    30.9879  -14.8882
            32  C1a C    28.5662  -14.8946
BOND        33
            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     3   9 1
            9    10  11 1
            10   10  12 1
            11   10  13 2
            12   11  14 1
            13   11  15 2
            14   12  16 2
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   19  20 1
            19   20  21 2
            20   20  22 2
            21   14  16 1
            22   17  18 2
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   12  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1


entry: D02826
name: --- - Alniditan dihydrochloride (USAN)
formula: C17H26N4O. 2HCl
activity: Antimigraine
kcf:
ATOM        24
            1   C8x C    10.5000  -15.5400
            2   C8x C     9.2876  -16.2400
            3   C8x C     9.2876  -17.6400
            4   C8x C    10.5000  -18.3400
            5   C8y C    11.7124  -17.6400
            6   C8y C    11.7124  -16.2400
            7   C1x C    12.9249  -18.3400
            8   C1x C    14.1373  -17.6400
            9   C1y C    14.1373  -16.2400
            10  O2x O    12.9249  -15.5400
            11  N1b N    16.5622  -16.2400
            12  C1b C    15.3497  -15.5400
            13  C1b C    18.9870  -16.2400
            14  C1b C    17.7746  -15.5400
            15  N1b N    21.4119  -16.2400
            16  C1b C    20.1995  -15.5400
            17  N1x N    23.8368  -16.2400
            18  C2y C    22.6244  -15.5400
            19  C1x C    25.0492  -15.5400
            20  C1x C    25.0492  -14.1400
            21  C1x C    23.8368  -13.4400
            22  N2x N    22.6244  -14.1400
            23  X   Cl   30.1000  -15.9600
            24  X   Cl   30.1000  -15.9600
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    6  10 1
            12   11  12 1
            13   13  14 1
            14   11  14 1
            15   15  16 1
            16   13  16 1
            17   17  18 1
            18   15  18 1
            19    9  12 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  18 2


entry: D02828
name: --- - Alonimid (USAN)
formula: C14H13NO3
activity: Sedative-hypnotic
remark: Therapeutic category: 1129
kcf:
ATOM        18
            1   N1x N    25.8300  -16.0300
            2   C5x C    25.8300  -17.4300
            3   C1z C    27.0424  -18.1300
            4   C1x C    28.2549  -17.4300
            5   C1x C    28.2549  -16.0300
            6   C5x C    27.0424  -15.3300
            7   C1x C    25.8300  -18.8300
            8   C8y C    28.2549  -18.8300
            9   C8y C    28.2549  -20.2300
            10  C1x C    25.8300  -20.2300
            11  C5x C    27.0424  -20.9300
            12  C8x C    29.4673  -20.9300
            13  C8x C    30.6797  -20.2300
            14  C8x C    30.6797  -18.8300
            15  C8x C    29.4673  -18.1300
            16  O5x O    27.0424  -13.9302
            17  O5x O    24.6176  -18.1300
            18  O5x O    27.0424  -22.3298
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     3   7 1
            8     3   8 1
            9     8   9 2
            10    7  10 1
            11   10  11 1
            12    9  11 1
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    8  15 1
            18    6  16 2
            19    2  17 2
            20   11  18 2


entry: D02829
name: --- - Alosetron hydrochloride (USAN) - Lotrpnex (TN)
formula: C17H18N4O. HCl
activity: Anti-emetic
remark: Therapeutic category: 2391
kcf:
ATOM        23
            1   X   Cl   32.7879  -18.6713
            2   C1x C    24.0510  -17.3425
            3   N1y N    24.0510  -18.7409
            4   C5x C    25.2620  -19.4401
            5   C8y C    26.4731  -18.7409
            6   C8y C    26.4731  -17.3425
            7   C1x C    25.2620  -16.6433
            8   O5x O    25.2620  -20.8383
            9   C8y C    27.8031  -19.1730
            10  C8y C    28.6250  -18.0417
            11  N4y N    27.8031  -16.9104
            12  C8x C    28.3718  -20.4505
            13  C8x C    29.7625  -20.5966
            14  C8x C    30.5845  -19.4653
            15  C8x C    30.0157  -18.1878
            16  C1b C    22.8400  -19.4401
            17  C8y C    21.6459  -18.7505
            18  C1a C    28.2337  -15.5851
            19  C8y C    21.6459  -17.3601
            20  C1a C    22.8464  -16.6669
            21  N4x N    20.3236  -16.9304
            22  C8x C    19.5063  -18.0552
            23  N5x N    20.3235  -19.1801
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    3  16 1
            18   16  17 1
            19   11  18 1
            20   17  19 2
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   17  23 1


entry: D02830
name: --- - Alovudine (USAN)
formula: C10H13FN2O4
activity: Antiviral
remark: Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        17
            1   C1y C    24.4051  -16.6231
            2   N4y N    25.7376  -16.2023
            3   O2x O    23.2831  -15.7114
            4   C1x C    23.9843  -17.8854
            5   C8x C    26.7895  -17.1140
            6   C8y C    26.0882  -14.7997
            7   C1y C    22.1610  -16.5530
            8   C1y C    22.5818  -17.8854
            9   C8y C    28.1220  -16.6932
            10  N4x N    27.4207  -14.3790
            11  C1b C    20.8285  -16.1322
            12  C8y C    28.4025  -15.3608
            13  O1a O    19.7766  -17.1140
            14  O5x O    29.7349  -14.9400
            15  X   F    21.7402  -19.0075
            16  O5x O    25.0537  -13.8526
            17  C1a C    29.1137  -17.6850
BOND        18
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 2
            6     6  10 1
            7     7  11 1 #Up
            8     9  12 1
            9    11  13 1
            10   12  14 2
            11    7   8 1
            12   10  12 1
            13    1   2 1 #Up
            14    1   3 1
            15    1   4 1
            16    8  15 1 #Down
            17    6  16 2
            18    9  17 1


entry: D02833
name: --- - Alpidem (USAN)
formula: C21H23Cl2N3O
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        27
            1   N4y N    12.7400   -9.5200
            2   C8y C    14.0700   -9.9400
            3   C8y C    12.7400   -8.1200
            4   C8x C    11.5500  -10.2200
            5   C8y C    14.9100   -8.8200
            6   C1b C    14.0700  -11.3400
            7   N5x N    14.0700   -7.7000
            8   C8x C    11.5500   -7.4200
            9   C8y C    10.3600   -9.5200
            10  C5a C    15.2600  -12.0400
            11  C8x C    10.3600   -8.1200
            12  N1c N    15.2600  -13.4400
            13  C1b C    14.0700  -14.1400
            14  C1b C    16.5200  -14.1400
            15  C1b C    14.0700  -15.5400
            16  C1b C    16.5200  -15.5400
            17  C1a C    17.7100  -16.3100
            18  X   Cl    9.1476  -10.2200
            19  C8y C    16.3100   -8.8200
            20  C8x C    17.0100  -10.0324
            21  C8x C    18.4100  -10.0324
            22  C8y C    19.1100   -8.8200
            23  C8x C    18.4100   -7.6076
            24  C8x C    17.0100   -7.6076
            25  X   Cl   20.5100   -8.8200
            26  O5a O    16.4724  -11.3400
            27  C1a C    12.8800  -16.3100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17    5   7 1
            18    9  11 1
            19   18   9 1
            20    5  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   10  26 2
            29   15  27 1


entry: D02834
name: --- - Alprenoxime hydrochloride (USAN)
formula: C15H22N2O2. HCl
activity: Antiglaucoma agent
remark: Therapeutic category: 1319
kcf:
ATOM        20
            1   C8x C    14.9100  -14.8400
            2   C8x C    13.6976  -15.5400
            3   C8x C    13.6976  -16.9400
            4   C8x C    14.9100  -17.6400
            5   C8y C    16.1224  -16.9400
            6   C8y C    16.1224  -15.5400
            7   C1b C    17.3349  -17.6400
            8   C2b C    18.5473  -16.9400
            9   C1b C    18.5473  -15.5400
            10  O2a O    17.3349  -14.8400
            11  C2a C    19.7597  -17.6400
            12  C1b C    20.9722  -15.5400
            13  C2c C    19.7597  -14.8400
            14  N1b N    22.1846  -14.8400
            15  O1b O    20.9721  -12.7400
            16  N2b N    19.7597  -13.4400
            17  C1a C    23.3971  -16.9399
            18  C1c C    23.3971  -15.5399
            19  C1a C    24.6095  -14.8399
            20  X   Cl   28.4900  -16.0300
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     5   7 1
            8     7   8 1
            9     9  10 1
            10    6  10 1
            11    8  11 2
            12   12  13 1
            13    9  13 1
            14   12  14 1
            15   15  16 1
            16   13  16 2
            17   17  18 1
            18   14  18 1
            19   18  19 1


entry: D02835
name: --- - Alrestatin sodium (USAN)
formula: C14H8NO4. Na
activity: Enzyme inhibitor [aldose reductase]
kcf:
ATOM        20
            1   Z   Na   27.3569  -16.3450 #+
            2   C8y C    20.7200  -18.7600
            3   C8x C    19.5076  -19.4600
            4   C8x C    19.5076  -20.8600
            5   C8x C    20.7200  -21.5600
            6   C8y C    21.9324  -20.8600
            7   C8y C    21.9324  -19.4600
            8   C8x C    23.1449  -21.5600
            9   C8x C    24.3573  -20.8600
            10  C8x C    24.3573  -19.4600
            11  C8y C    23.1449  -18.7600
            12  C5x C    23.1449  -17.3600
            13  N1y N    21.9324  -16.6600
            14  C5x C    20.7200  -17.3600
            15  O5x O    24.3573  -16.6600
            16  O0  O    24.3573  -15.2600 #-
            17  C6a C    23.1449  -14.5600
            18  C1b C    21.9324  -15.2600
            19  O5x O    19.5076  -16.6600
            20  O6a O    23.1449  -13.1600
BOND        21
            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 2
            9     9  10 1
            10   10  11 2
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  14 1
            16   12  15 2
            17   16  17 1
            18   17  18 1
            19   18  13 1
            20   14  19 2
            21   17  20 2


entry: D02836
name: --- - Altanserin tartrate (USAN)
formula: C22H22FN3O2S. C4H6O6
activity: Serotonin antagonist
kcf:
ATOM        39
            1   C8y C    24.0800  -23.3100
            2   C8y C    24.0800  -21.9100
            3   N4x N    22.9600  -24.0100
            4   C8x C    25.3400  -24.0100
            5   C8y C    22.9600  -21.2100
            6   C8x C    25.3400  -21.2100
            7   C8y C    21.7700  -23.3100
            8   C8x C    26.5300  -23.3100
            9   N4y N    21.7700  -21.9100
            10  O5x O    22.9600  -19.8100
            11  C8x C    26.5300  -21.9100
            12  S0  S    20.5100  -24.0100
            13  C1b C    20.5100  -21.2100
            14  C1b C    19.3200  -21.9100
            15  N1y N    18.1300  -21.2100
            16  C1x C    16.8700  -21.9100
            17  C1x C    18.1300  -19.8100
            18  C1x C    15.6800  -21.2100
            19  C1x C    16.8700  -19.1100
            20  C1y C    15.6800  -19.8100
            21  C5a C    14.4900  -19.1100
            22  O5a O    14.4900  -17.7100
            23  C8y C    13.3000  -19.8100
            24  C8x C    13.3000  -21.2100
            25  C8x C    12.0400  -21.9100
            26  C8y C    10.8500  -21.2100
            27  C8x C    10.8500  -19.8100
            28  C8x C    12.0400  -19.1100
            29  X   F     9.6600  -21.9100
            30  O6a O    26.3900  -19.6700
            31  C6a C    27.5800  -18.9700
            32  C1c C    28.8400  -19.6700
            33  C1c C    30.0300  -18.9700
            34  C6a C    31.2200  -19.6700
            35  O6a O    32.4800  -18.9700
            36  O6a O    27.5800  -17.5700
            37  O6a O    31.2200  -21.0000
            38  O1a O    28.8400  -21.0000
            39  O1a O    30.0300  -17.5700
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  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   26  29 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  36 2
            39   34  37 2
            40   32  38 1 #Up
            41   33  39 1 #Up


entry: D02838
name: --- - Althiazide (USAN)
formula: C11H14ClN3O4S3
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        22
            1   C8y C    28.7493  -22.4559
            2   C8y C    28.7493  -21.0570
            3   C8x C    29.9383  -23.1553
            4   N1x N    27.4903  -23.1553
            5   C8x C    29.9383  -20.3576
            6   S2x S    27.4903  -20.3576
            7   C8y C    31.1973  -22.4559
            8   C1y C    26.3012  -22.4559
            9   C8y C    31.1973  -21.0570
            10  N1x N    26.3012  -21.1270
            11  O3c O    26.3012  -19.6581
            12  O3c O    28.6793  -19.6581
            13  C1b C    25.1122  -23.1553
            14  S4a S    32.3864  -20.3576
            15  S2a S    23.8532  -22.4559
            16  O3c O    33.5754  -19.6581
            17  N1a N    33.4355  -21.2668
            18  O3c O    31.3372  -19.3784
            19  X   Cl   32.3864  -23.1553
            20  C2b C    21.4306  -22.4959
            21  C1b C    22.6535  -23.1752
            22  C2a C    20.1960  -23.1955
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   14  18 2
            18    7   9 1
            19    8  10 1
            20    7  19 1
            21   20  21 1
            22   15  21 1
            23   22  20 2


entry: D02839
name: --- - Altinicline maleate (USAN)
formula: C12H14N2. C4H4O4
activity: Antiparkinsonian [nicotinic acetylcholine receptor subtype selective agonist]
remark: Therapeutic category: 1169
kcf:
ATOM        22
            1   C2b C    31.9440  -16.3978
            2   C2b C    30.2758  -16.3978
            3   C6a C    32.5695  -17.5794
            4   C6a C    29.6503  -17.5794
            5   O6a O    31.9440  -18.6914
            6   O6a O    33.9594  -17.5794
            7   O6a O    28.2603  -17.5794
            8   O6a O    30.2758  -18.6914
            9   C1x C    22.3972  -18.9694
            10  C1y C    22.3972  -17.5794
            11  C1x C    23.7192  -19.3990
            12  C1x C    24.5363  -18.2744
            13  N1y N    23.7192  -17.1498
            14  C1a C    23.7404  -15.4943
            15  N5x N    19.9895  -14.7992
            16  C8x C    18.7857  -15.4943
            17  C8y C    18.7857  -16.8843
            18  C8x C    19.9895  -17.5794
            19  C8y C    21.1933  -16.8843
            20  C8x C    21.1933  -15.4943
            21  C3b C    17.5818  -17.5794
            22  C3a C    16.3701  -18.2790
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9     9  11 1
            10   11  12 1
            11   12  13 1
            12   10  13 1
            13   13  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   17  21 1
            21   10  19 1 #Up
            22   21  22 3


entry: D02840
name: --- - Altrenogest (USAN)
formula: C21H26O2
activity: Progestin [veterinary]
kcf:
ATOM        23
            1   C1z C    31.2268  -14.6887
            2   O1a O    31.2268  -13.2963
            3   C1b C    32.4104  -13.9925
            4   C2b C    33.5940  -14.6887
            5   C2a C    34.7776  -13.9925
            6   C1z C    30.0432  -15.3154
            7   C1y C    30.0432  -16.7078
            8   C1x C    32.4104  -16.7078
            9   C1x C    32.4104  -15.3154
            10  C1x C    24.1252  -17.3345
            11  C5x C    24.1252  -18.7269
            12  C2x C    25.3088  -19.4232
            13  C1x C    25.3088  -16.7078
            14  C2y C    26.4924  -17.3345
            15  C2y C    26.4924  -18.7269
            16  C1x C    27.6760  -19.4232
            17  C1x C    28.8596  -18.7269
            18  C2y C    27.6760  -16.7078
            19  C1y C    28.8596  -17.4041
            20  C2x C    28.9292  -14.6887
            21  C2x C    27.6756  -15.3154
            22  C1a C    30.0432  -13.9925
            23  O5x O    22.9416  -19.4232
BOND        26
            1     1   3 1 #Down
            2    10  11 1
            3    11  12 1
            4    12  15 2
            5    14  13 1
            6    13  10 1
            7     3   4 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  19 1
            12   18  14 2
            13    1   2 1 #Up
            14    4   5 2
            15   18  19 1
            16   19   7 1
            17    6  20 1
            18   20  21 2
            19    6   7 1
            20    6  22 1 #Up
            21    8   9 1
            22    9   1 1
            23    1   6 1
            24    7   8 1
            25   11  23 2
            26   21  18 1


entry: D02841
name: --- - Altretamine (USP) - Hexalen (TN)
formula: C9H18N6
activity: Antineoplastic
remark: Therapeutic category: 4219
kcf:
ATOM        15
            1   C8y C    23.5900  -15.4000
            2   N5x N    23.5900  -16.8000
            3   C8y C    24.7800  -17.5000
            4   N5x N    26.0400  -16.8000
            5   C8y C    26.0400  -15.4000
            6   N5x N    24.7800  -14.7000
            7   N1c N    27.2300  -14.7000
            8   C1a C    27.2300  -13.3000
            9   C1a C    28.4200  -15.4000
            10  N1c N    24.7800  -18.9000
            11  C1a C    26.0400  -19.6000
            12  C1a C    23.5900  -19.6000
            13  N1c N    22.4000  -14.7000
            14  C1a C    21.1400  -15.4000
            15  C1a C    22.4000  -13.3000
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     5   7 1
            8     7   8 1
            9     7   9 1
            10    3  10 1
            11   10  11 1
            12   10  12 1
            13    1  13 1
            14   13  14 1
            15   13  15 1


entry: D02842
name: --- - Alum, ammonium (USP)
formula: 12H2O. 2SO4. NH4. Al
activity: Astringent [topical]
remark: Therapeutic category: 2649
kcf:
ATOM        24
            1   S4a S    22.3300  -16.7300
            2   O3c O    22.3300  -15.3300
            3   O3c O    22.3300  -18.1300
            4   O0  O    23.7300  -16.7300 #-
            5   O0  O    20.9300  -16.7300 #-
            6   N0  N    27.3785  -15.7415 #+
            7   Z   Al   27.3000  -13.7900 #3+
            8   O0  O    28.9100  -18.2700
            9   S4a S    22.3300  -16.7300
            10  O3c O    22.3300  -18.1300
            11  O0  O    23.7300  -16.7300 #-
            12  O0  O    20.9300  -16.7300 #-
            13  O3c O    22.3300  -15.3300
            14  O0  O    28.9100  -18.2700
            15  O0  O    28.9100  -18.2700
            16  O0  O    28.9100  -18.2700
            17  O0  O    28.9100  -18.2700
            18  O0  O    28.9100  -18.2700
            19  O0  O    28.9100  -18.2700
            20  O0  O    28.9100  -18.2700
            21  O0  O    28.9100  -18.2700
            22  O0  O    28.9100  -18.2700
            23  O0  O    28.9100  -18.2700
            24  O0  O    28.9100  -18.2700
BOND        8
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     9  10 2
            6     9  11 1
            7     9  12 1
            8     9  13 2


entry: D02843
name: --- - Aluminum acetate (USP)
formula: C6H9AlO6
activity: Astringent
remark: Therapeutic category: 2649
comment: Component of Borofair (TN)
kcf:
ATOM        13
            1   C1a C    14.9100  -15.7500
            2   C7a C    16.1224  -15.0500
            3   O7a O    17.3349  -15.7500
            4   Z   Al   18.8973  -14.7000
            5   O7a O    20.5297  -15.7500
            6   O7a O    16.1224  -13.6500
            7   O7a O    18.8973  -12.9500
            8   C7a C    20.5297  -17.1500
            9   C1a C    21.7422  -17.8500
            10  O7a O    19.3173  -17.8500
            11  O7a O    21.3222  -13.0200
            12  C7a C    20.1097  -12.2500
            13  C1a C    20.1097  -10.8500
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10   11  12 2
            11   12   7 1
            12   12  13 1


entry: D02844
name: --- - Aluminum carbonate, basic (USAN) - Basaljel (TN)
formula: (CO3)3. 2Al
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        14
            1   Z   Al    7.1400  -11.4100 #3+
            2   O0  O    11.5724  -12.4600 #-
            3   C6a C    12.7849  -11.7600
            4   O0  O    13.9973  -12.4600 #-
            5   O6a O    12.7849  -10.3602
            6   Z   Al    7.1400  -11.4100 #3+
            7   O0  O    11.5724  -12.4600 #-
            8   C6a C    12.7849  -11.7600
            9   O0  O    13.9973  -12.4600 #-
            10  O6a O    12.7849  -10.3602
            11  O0  O    11.5724  -12.4600 #-
            12  C6a C    12.7849  -11.7600
            13  O0  O    13.9973  -12.4600 #-
            14  O6a O    12.7849  -10.3602
BOND        9
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     7   8 1
            5     8   9 1
            6     8  10 2
            7    11  12 1
            8    12  13 1
            9    12  14 2


entry: D02845
name: --- - Aluminum chloride (USP)
formula: 6H2O. AlCl3
activity: Astringent [topical]
remark: Therapeutic category: 2790
comment: Component of Dental TDZ (TN), Drysol (TN)
kcf:
ATOM        10
            1   Z   Al   20.1600  -16.8000
            2   X   Cl   20.1600  -15.4000
            3   X   Cl   18.9700  -17.5000
            4   X   Cl   21.4200  -17.5000
            5   O0  O    26.1100  -16.2400
            6   O0  O    26.1100  -16.2400
            7   O0  O    26.1100  -16.2400
            8   O0  O    26.1100  -16.2400
            9   O0  O    26.1100  -16.2400
            10  O0  O    26.1100  -16.2400
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: D02846
name: --- - Cinalukast (USAN)
formula: C23H28N2O3S
activity: Anti-asthmatic [leukotriene antagonist]
remark: Therapeutic category: 4490
kcf:
ATOM        29
            1   C8x C    24.7100  -15.0500
            2   C8y C    24.7100  -16.4500
            3   C8x C    25.9000  -17.1500
            4   C8y C    27.1600  -16.4500
            5   C8x C    27.1600  -15.0500
            6   C8x C    25.9000  -14.3500
            7   N1b N    28.3500  -17.1500
            8   C5a C    29.6100  -16.4500
            9   C1b C    30.8000  -17.1500
            10  C1d C    31.9900  -16.4500
            11  C6a C    33.2500  -17.1500
            12  O6a O    34.4400  -16.4500
            13  C2b C    23.5200  -17.1500
            14  C2b C    22.2600  -16.4500
            15  C8y C    21.0700  -17.1500
            16  O5a O    29.6100  -15.0500
            17  O6a O    33.2500  -18.5500
            18  C1b C    33.2500  -15.7500
            19  C1a C    33.2500  -14.3500
            20  C1b C    30.8000  -15.7500
            21  C1a C    30.8000  -14.3500
            22  C8x C    19.2500  -18.4800
            23  S2x S    20.6500  -18.4800
            24  N5x N    19.9500  -16.3100
            25  C8y C    18.8300  -17.1500
            26  C1y C    17.4970  -16.7220
            27  C1x C    16.8610  -15.4843
            28  C1x C    15.6234  -16.1203
            29  C1x C    16.2594  -17.3580
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 2
            15   14  15 1
            16    8  16 2
            17   11  17 2
            18   10  18 1
            19   18  19 1
            20   10  20 1
            21   20  21 1
            22   22  23 1
            23   23  15 1
            24   15  24 2
            25   24  25 1
            26   22  25 2
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  29 1


entry: D02847
name: --- - Ontazolast (USAN)
formula: C21H25N3O
activity: Anti-asthmatic [leukotriene antagonist]
kcf:
ATOM        25
            1   C8y C    15.5400  -16.8700
            2   C8x C    15.5400  -15.4700
            3   C8x C    16.7300  -14.7700
            4   C8y C    17.9900  -15.4700
            5   C8y C    17.9900  -16.8700
            6   C8x C    16.7300  -17.5700
            7   O2x O    19.3200  -15.0500
            8   C8y C    20.0900  -16.1700
            9   N5x N    19.3200  -17.2900
            10  N1b N    21.4900  -16.1700
            11  C1a C    14.3247  -17.5651
            12  C1c C    22.1900  -14.9576
            13  C1b C    23.5898  -14.9576
            14  C1y C    24.2803  -13.7620
            15  C8y C    21.4996  -13.7621
            16  N5x N    22.1851  -12.5747
            17  C8x C    21.4850  -11.3623
            18  C8x C    20.0850  -11.3624
            19  C8x C    19.3996  -12.5497
            20  C8x C    20.0996  -13.7621
            21  C1x C    25.6897  -13.7620
            22  C1x C    26.3897  -12.5495
            23  C1x C    25.6897  -11.3371
            24  C1x C    24.2802  -11.3371
            25  C1x C    23.5802  -12.5496
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    5   9 1
            11    8  10 1
            12    1  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 1 #Down
            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   14  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   14  25 1


entry: D02848
name: --- - Pobilukast edamine (USAN)
formula: C26H34O5S. C2H8N2. H2O
activity: Anti-asthmatic [leukotriene antagonist]
remark: Therapeutic category: 4490
kcf:
ATOM        37
            1   C8x C     7.3285  -24.5585
            2   C8x C     7.3285  -25.9624
            3   C8x C     8.5444  -26.6645
            4   C8x C     9.7604  -25.9624
            5   C8y C     9.7604  -24.5585
            6   C8y C     8.5444  -23.8565
            7   C1b C    11.0014  -23.8565
            8   C1b C    12.2175  -24.5585
            9   C1b C    13.4334  -23.8565
            10  C1b C    14.6492  -24.5585
            11  C1b C    15.8652  -23.8565
            12  C1b C    17.0812  -24.5585
            13  C1b C    18.2971  -23.8565
            14  C1b C    19.5002  -24.5512
            15  C8y C    20.6929  -23.8625
            16  C8x C    21.8867  -24.5519
            17  C8x C    23.1028  -23.8499
            18  C8x C    23.1029  -22.4459
            19  C8x C    21.9090  -21.7565
            20  C8x C    20.6930  -22.4584
            21  C1c C     8.5444  -22.4524
            22  C1c C     7.3116  -21.7407
            23  O1a O     6.1042  -22.4377
            24  C6a C     7.3118  -20.3464
            25  S2a S     9.7433  -21.7600
            26  C1b C     9.7433  -20.3559
            27  C1b C    10.9422  -19.6635
            28  C6a C    10.9422  -18.2594
            29  O6a O    12.1408  -17.5668
            30  O6a O     9.6928  -17.5383
            31  O6a O     6.1084  -19.6513
            32  O6a O     8.4932  -19.6650
            33  N1a N    24.3294  -19.2377
            34  C1b C    25.5454  -18.5356
            35  C1b C    26.7614  -19.2377
            36  N1a N    27.9773  -18.5356
            37  O0  O    27.2297  -23.2399
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     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 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    6  21 1
            23   21  22 1
            24   22  23 1 #Up
            25   22  24 1
            26   21  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   24  31 1
            33   24  32 2
            34   33  34 1
            35   34  35 1
            36   35  36 1


entry: D02849
name: --- - Ritolukast (USAN)
formula: C17H13F3N2O3S
activity: Anti-asthmatic [leukotriene antagonist]
kcf:
ATOM        26
            1   C8x C    22.3300  -15.4700
            2   C8x C    22.3300  -14.0700
            3   C8x C    23.5200  -13.3700
            4   C8y C    24.7800  -14.0700
            5   C8y C    24.7800  -15.4700
            6   C8x C    23.5200  -16.1700
            7   C8x C    25.9700  -13.3700
            8   C8x C    27.1600  -14.0700
            9   C8y C    27.1600  -15.4700
            10  N5x N    25.9700  -16.1700
            11  C1b C    28.3724  -16.1700
            12  O2a O    29.5849  -15.4700
            13  C8y C    30.7973  -16.1700
            14  C8x C    30.7973  -17.5700
            15  C8x C    32.0097  -18.2700
            16  C8x C    33.2222  -17.5700
            17  C8y C    33.2222  -16.1700
            18  C8x C    32.0097  -15.4700
            19  N1b N    34.4553  -15.4578
            20  S4a S    35.6615  -16.1540
            21  C1d C    36.8433  -15.4715
            22  O3c O    34.6716  -17.1440
            23  O3c O    36.6515  -17.1440
            24  X   F    35.8534  -14.4816
            25  X   F    37.8333  -16.4615
            26  X   F    37.8333  -14.4816
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 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  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   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   20  23 2
            26   21  24 1
            27   21  25 1
            28   21  26 1


entry: D02850
name: --- - Sulukast (USAN)
formula: C25H36N4O3S
activity: Anti-asthmatic [leukotriene antagonist]
kcf:
ATOM        33
            1   C8x C    17.5231  -15.8929
            2   C8y C    17.5231  -17.2989
            3   C8x C    18.7407  -18.0019
            4   C8y C    19.9584  -17.2989
            5   C8x C    19.9584  -15.8929
            6   C8x C    18.7407  -15.1899
            7   C8y C    16.3055  -18.0019
            8   C1c C    21.1948  -18.0130
            9   N5x N    15.0399  -17.4383
            10  N5x N    14.1128  -18.4678
            11  N5x N    14.8053  -19.6677
            12  N4x N    16.1605  -19.3798
            13  C1c C    22.3964  -17.2989
            14  C2b C    23.6141  -18.0019
            15  C2b C    24.8317  -17.2989
            16  C2b C    26.0493  -18.0019
            17  O1a O    21.2034  -19.4078
            18  S2a S    22.3875  -15.8930
            19  C1b C    23.5906  -15.1882
            20  C1b C    24.7970  -15.8747
            21  C6a C    25.9778  -15.1832
            22  O6a O    27.1886  -15.8723
            23  O6a O    25.9691  -13.7839
            24  C2b C    27.4554  -18.0019
            25  C1b C    28.8632  -17.2989
            26  C1b C    30.0809  -18.0019
            27  C1a C    31.7885  -17.2989
            28  C1b C    28.8632  -17.2989
            29  C1b C    30.0809  -18.0019
            30  C1b C    28.8632  -17.2989
            31  C1b C    30.0809  -18.0019
            32  C1b C    28.8632  -17.2989
            33  C1b C    30.0809  -18.0019
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     4   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    8  17 1 #Up
            19   13  18 1 #Down
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   16  24 2
            26   24  25 1
            27   25  26 1
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  27 1


entry: D02851
name: --- - Tomelukast (USAN)
formula: C16H22N4O3
activity: Anti-asthmatic [leukotriene antagonist]
remark: Therapeutic category: 4490
kcf:
ATOM        23
            1   C8y C    17.9200  -17.2200
            2   C8x C    17.9200  -18.6200
            3   C8x C    19.1324  -19.3200
            4   C8y C    20.3449  -18.6200
            5   C8y C    20.3449  -17.2200
            6   C8y C    19.1324  -16.5200
            7   O2a O    21.5824  -19.3200
            8   C1b C    22.7949  -18.6200
            9   C1b C    24.0073  -19.3200
            10  C1b C    25.2197  -18.6200
            11  C1b C    26.4322  -19.3200
            12  C8y C    27.6446  -18.6200
            13  N4x N    28.9281  -19.1914
            14  N5x N    29.8682  -18.1474
            15  N5x N    29.1657  -16.9307
            16  N5x N    27.7915  -17.2228
            17  C1b C    21.5824  -16.5200
            18  C1b C    22.7949  -17.2200
            19  C1a C    24.0073  -16.5200
            20  O1a O    19.1324  -15.1202
            21  C5a C    16.7076  -16.5200
            22  C1a C    15.5121  -17.2104
            23  O5a O    16.7075  -15.1202
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   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18    5  17 1
            19   17  18 1
            20   18  19 1
            21    6  20 1
            22    1  21 1
            23   21  22 1
            24   21  23 2


entry: D02859
name: --- - Aluminum hydroxide (USP) - Dialume (TN)
formula: AlH3O3
activity: Antacid
remark: Same as: C13391 Therapeutic category: 2343
comment: Component of Foamcoat (TN), Sakloft (TN)
kcf:
ATOM        4
            1   O1a O    21.1571  -15.9388
            2   Z   Al   22.3409  -15.2424
            3   O1a O    23.5943  -15.9388
            4   O1a O    22.3409  -13.8497
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1


entry: D02860
name: --- - Limaprost alfadex (JP15) - Opalmon (TN)
formula: C36H60O30. C22H36O5
remark: Therapeutic category: 3399
kcf:
ATOM        93
            1   C1y C    38.0100  -11.4100
            2   C1y C    38.0100  -12.8100
            3   C1y C    40.4600  -12.8100
            4   C1y C    40.4600  -11.4100
            5   C1y C    39.2000  -10.7100
            6   O1a O    41.6500  -10.7100
            7   O1a O    39.2000   -9.3100
            8   O2x O    36.8200  -10.7100
            9   C1b C    36.8200  -13.5100
            10  O1a O    36.8200  -14.7700
            11  O2x O    41.6500  -13.5100
            12  C1y C    41.6500  -14.9100
            13  C1y C    40.4600  -15.6100
            14  C1y C    41.6500  -17.7100
            15  C1y C    42.8400  -17.0100
            16  C1y C    42.8400  -15.6100
            17  O1a O    44.0300  -14.9800
            18  O1a O    44.0300  -17.7800
            19  O2x O    41.5800  -19.1100
            20  C1y C    40.3900  -19.8100
            21  C1b C    39.2000  -14.9100
            22  O2x O    39.2000  -13.5100
            23  O1a O    38.0100  -15.6100
            24  C1y C    39.2000  -19.1100
            25  C1y C    37.9400  -21.2100
            26  C1y C    39.2000  -21.9100
            27  C1y C    40.3900  -21.2100
            28  O1a O    41.5800  -21.9100
            29  O1a O    39.2000  -23.3100
            30  C1b C    39.2000  -17.7100
            31  O2x O    40.4600  -17.0100
            32  O1a O    38.0100  -17.0100
            33  O2x O    36.7500  -21.9100
            34  C1y C    35.5600  -21.2100
            35  C1y C    35.5600  -19.8100
            36  C1y C    33.1100  -19.7400
            37  C1y C    33.1100  -21.1400
            38  C1y C    34.3000  -21.9100
            39  C1b C    36.7500  -19.1100
            40  O2x O    38.0100  -19.8100
            41  O1a O    36.7500  -17.9200
            42  O1a O    34.3000  -23.3100
            43  O1a O    31.9200  -21.8400
            44  O2x O    31.9200  -19.0400
            45  C1y C    31.9200  -17.6400
            46  C1y C    33.1100  -16.9400
            47  C1y C    31.9200  -14.8400
            48  C1y C    30.6600  -15.5400
            49  C1y C    30.6600  -16.9400
            50  C1b C    34.3000  -17.6400
            51  O2x O    34.3700  -19.0400
            52  O1a O    35.5600  -16.9400
            53  O2x O    31.8500  -13.4400
            54  C1y C    33.1100  -12.7400
            55  O1a O    29.4700  -14.9100
            56  O1a O    29.4700  -17.7100
            57  C1y C    34.3000  -13.4400
            58  O2x O    35.4900  -12.7400
            59  C1y C    35.4900  -11.3400
            60  C1y C    34.3000  -10.6400
            61  C1y C    33.0400  -11.3400
            62  C1b C    34.3000  -14.8400
            63  O2x O    33.1100  -15.5400
            64  O1a O    35.5600  -15.5400
            65  O1a O    34.3000   -9.2400
            66  O1a O    31.8500  -10.6400
            67  C1y C    13.6500  -16.8700
            68  C1y C    13.6500  -15.4700
            69  C5x C    12.3200  -15.0500
            70  C1x C    11.4800  -16.1700
            71  C1y C    12.3200  -17.2900
            72  O5x O    11.9000  -13.7200
            73  O1a O    11.9000  -18.6200
            74  C1b C    14.8400  -14.7700
            75  C1b C    16.1000  -15.4700
            76  C1b C    17.2900  -14.7700
            77  C1b C    18.4800  -15.4700
            78  C2b C    19.7400  -14.7700
            79  C2b C    20.9300  -15.4700
            80  C6a C    22.1200  -14.7700
            81  O6a O    23.3800  -15.4700
            82  C2b C    14.8400  -17.5700
            83  C2b C    16.1000  -16.8700
            84  C1c C    17.2900  -17.5700
            85  C1b C    18.4800  -16.8700
            86  C1c C    19.7400  -17.5700
            87  C1b C    20.9300  -16.8700
            88  C1b C    22.1200  -17.5700
            89  C1b C    23.3800  -16.8700
            90  C1a C    24.5700  -17.5700
            91  O6a O    22.1200  -13.3700
            92  O1a O    17.2900  -18.9700
            93  C1a C    19.7400  -18.9700
BOND        99
            1    15  18 1 #Up
            2    14  19 1 #Up
            3    20  19 1 #Up
            4    13  21 1 #Down
            5    21  23 1
            6    20  24 1
            7    24  40 1
            8    40  25 1
            9    25  26 1
            10   26  27 1
            11   27  20 1
            12   27  28 1 #Down
            13   26  29 1 #Up
            14   24  30 1 #Down
            15   30  32 1
            16   25  33 1 #Up
            17    1   2 1
            18   34  33 1 #Up
            19    2  22 1
            20   22   3 1
            21    3   4 1
            22    4   5 1
            23   34  35 1
            24   35  51 1
            25   51  36 1
            26   36  37 1
            27   37  38 1
            28   38  34 1
            29    5   1 1
            30   35  39 1 #Down
            31    4   6 1 #Up
            32   39  41 1
            33   38  42 1 #Down
            34    5   7 1 #Down
            35   37  43 1 #Up
            36   36  44 1 #Up
            37    1   8 1 #Up
            38   45  44 1 #Up
            39   59   8 1 #Up
            40    2   9 1 #Down
            41   45  46 1
            42   46  63 1
            43   63  47 1
            44   47  48 1
            45   48  49 1
            46   49  45 1
            47    9  10 1
            48   46  50 1 #Down
            49    3  11 1 #Up
            50   50  52 1
            51   47  53 1 #Up
            52   11  12 1 #Up
            53   54  53 1 #Up
            54   48  55 1 #Up
            55   49  56 1 #Down
            56   12  13 1
            57   13  31 1
            58   31  14 1
            59   54  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  54 1
            65   14  15 1
            66   57  62 1 #Down
            67   15  16 1
            68   16  12 1
            69   62  64 1
            70   60  65 1 #Up
            71   16  17 1 #Down
            72   61  66 1 #Down
            73   67  68 1
            74   68  69 1
            75   69  70 1
            76   70  71 1
            77   67  71 1
            78   69  72 2
            79   71  73 1 #Down
            80   68  74 1 #Down
            81   74  75 1
            82   75  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 1
            88   67  82 1 #Up
            89   82  83 2
            90   83  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 1
            96   89  90 1
            97   80  91 2
            98   84  92 1 #Down
            99   86  93 1 #Down


entry: D02861
name: --- - Indinavir sulfate ethanolate (JAN) - Crixivan (TN)
formula: C36H47N5O4. H2SO4. C2H6O
remark: Therapeutic category: 6250
kcf:
ATOM        53
            1   C8y C    32.9000  -15.4700
            2   C1y C    31.8500  -14.4900
            3   C8y C    34.0900  -14.7700
            4   C8x C    32.9000  -16.8700
            5   C1y C    32.4100  -13.2300
            6   N1b N    30.6600  -15.2600
            7   C1x C    33.8100  -13.3700
            8   C8x C    35.2800  -15.4700
            9   C8x C    34.0900  -17.5700
            10  O1a O    31.7100  -12.0400
            11  C5a C    29.3300  -14.4900
            12  C8x C    35.2800  -16.8700
            13  C1c C    28.1400  -15.1900
            14  O5a O    29.3300  -13.0900
            15  C1b C    28.1400  -16.5900
            16  C1b C    26.8800  -14.4900
            17  C8y C    29.3300  -17.2900
            18  C1c C    25.6900  -15.1900
            19  C8x C    29.3300  -18.6900
            20  C8x C    30.5200  -16.5900
            21  C1b C    24.5000  -14.4900
            22  O1a O    25.6900  -16.5900
            23  C8x C    30.5200  -19.3900
            24  C8x C    31.7100  -17.2900
            25  N1y N    23.2400  -15.1900
            26  C8x C    31.7100  -18.6900
            27  C1y C    22.0500  -14.4900
            28  C1x C    23.2400  -16.5900
            29  C1x C    20.8600  -15.1900
            30  C5a C    22.0500  -13.0900
            31  C1x C    22.0500  -17.2900
            32  N1y N    20.8600  -16.5900
            33  N1b N    20.8600  -12.3900
            34  O5a O    23.2400  -12.3900
            35  C1b C    19.6000  -17.2900
            36  C1d C    19.6000  -13.0900
            37  C8y C    18.4100  -16.5900
            38  C1a C    18.3400  -13.8600
            39  C1a C    20.2300  -14.0700
            40  C1a C    18.9700  -11.9000
            41  C8x C    18.4100  -15.1900
            42  C8x C    17.2200  -17.2900
            43  C8x C    17.2200  -14.4900
            44  N5x N    15.9600  -16.5900
            45  C8x C    15.9600  -15.1900
            46  S4a S    24.7800  -19.8800
            47  O1d O    23.3800  -19.8800
            48  O1d O    26.1800  -19.8800
            49  O3c O    24.7800  -18.4800
            50  O3c O    24.7800  -21.2800
            51  C1a C    39.8300  -17.6400
            52  C1b C    41.0424  -16.9400
            53  O1a O    42.2549  -17.6400
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2
            54   51  52 1
            55   52  53 1


entry: D02862
name: --- - Aluminum phosphate (USP) - Phosphaljel (TN)
formula: PO4. Al
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        6
            1   P1b P     5.6000   -7.7700
            2   O3b O     5.6000   -6.3700
            3   O0  O     4.2000   -7.7700 #-
            4   O0  O     7.0000   -7.7700 #-
            5   O0  O     5.6000   -9.1700 #-
            6   Z   Al    9.7300   -7.7700 #3+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: D02866
name: --- - Aluminum subacetate (USP)
formula: C4H7AlO5
activity: Astringent
kcf:
ATOM        10
            1   O1a O    23.8000  -17.7800
            2   Z   Al   25.2700  -16.8000
            3   O7a O    26.8100  -17.7800
            4   O7a O    25.2700  -15.1900
            5   C7a C    26.8100  -19.0400
            6   C1a C    27.9300  -19.6700
            7   O7a O    25.6900  -19.6700
            8   O7a O    27.5100  -15.2600
            9   C7a C    26.3900  -14.4900
            10  C1a C    26.3900  -13.2300
BOND        9
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 2
            7     8   9 2
            8     9   4 1
            9     9  10 1


entry: D02867
name: --- - Fosamprenavir calcium hydrate (JAN) - Lexiva (TN)
formula: C25H34N3O9PS. Ca. xH2O
remark: Therapeutic category: 6250
kcf:
ATOM        41
            1   O0  O    44.4877  -16.3271
            2   N1c N    32.7600  -13.9300
            3   C1b C    33.9500  -13.2300
            4   S4a S    31.2900  -13.2300
            5   C1c C    35.1400  -13.9300
            6   C8y C    29.8200  -13.9300
            7   C1c C    36.3300  -13.2300
            8   C1b C    36.3300  -11.8300
            9   N1b N    37.4500  -13.9300
            10  C8y C    35.1400  -11.2000
            11  C7a C    38.6400  -13.2300
            12  C8x C    33.9500  -11.8300
            13  C8x C    35.1400   -9.8000
            14  O7a O    39.8300  -13.9300
            15  O7a O    38.6400  -11.8300
            16  C8x C    32.7600  -11.2000
            17  C8x C    33.9500   -9.1000
            18  C1y C    41.0200  -13.3000
            19  C8x C    32.7600   -9.8000
            20  C8x C    29.8200  -15.2600
            21  C8x C    28.7000  -15.9600
            22  C8y C    27.5100  -15.2600
            23  C8x C    27.5100  -13.9300
            24  C8x C    28.7000  -13.2300
            25  N1a N    26.3200  -16.0300
            26  C1b C    32.7600  -15.8900
            27  O2b O    35.0700  -15.9600
            28  P1b P    36.3300  -16.6600
            29  O0  O    37.3800  -17.2900 #-
            30  O3c O    32.2000  -12.2500
            31  O3c O    30.3100  -12.2500
            32  O0  O    35.6300  -17.8500 #-
            33  O3b O    36.9600  -15.5400
            34  C1c C    31.6400  -16.5200
            35  C1a C    31.6400  -17.9200
            36  C1a C    30.4500  -15.8900
            37  C1x C    41.0200  -11.9000
            38  C1x C    42.2800  -13.7200
            39  C1x C    43.1200  -12.6000
            40  O2x O    42.2800  -11.5500
            41  Z   Ca   39.2700  -17.3600 #2+
BOND        41
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   18  14 1 #Down
            17   16  19 2
            18   17  19 1
            19    6  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24    6  24 1
            25   22  25 1
            26    2  26 1
            27    5  27 1 #Down
            28   27  28 1
            29   28  29 1
            30    4  30 2
            31    4  31 2
            32   28  32 1
            33   28  33 2
            34   26  34 1
            35   34  35 1
            36   34  36 1
            37   18  37 1
            38   18  38 1
            39   38  39 1
            40   39  40 1
            41   37  40 1


entry: D02876
name: --- - Alvameline maleate (USAN)
formula: C9H15N5. C4H4O4
activity: A partial M1 agonist and M2/M3 antagonist
kcf:
ATOM        22
            1   C2b C    33.4809  -21.2901
            2   C2b C    31.7924  -21.2901
            3   C6a C    34.1141  -22.4862
            4   C6a C    31.1592  -22.4862
            5   O6a O    33.4809  -23.6119
            6   O6a O    35.4509  -22.4862
            7   O6a O    29.7521  -22.4862
            8   O6a O    31.7924  -23.6119
            9   N1y N    19.5504  -19.7423
            10  C1x C    18.3544  -20.4458
            11  C1x C    18.3544  -21.7826
            12  C2x C    19.5504  -22.4862
            13  C2y C    20.7465  -21.7826
            14  C1x C    20.7465  -20.4458
            15  N5x N    21.9425  -23.8933
            16  C8y C    21.9425  -22.4862
            17  N5x N    23.2793  -24.3154
            18  N4y N    24.1236  -23.1897
            19  N5x N    23.2793  -22.0640
            20  C1a C    19.5504  -18.3352
            21  C1b C    25.5307  -23.1897
            22  C1a C    26.2342  -21.9711
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13    9  14 1
            14   15  16 1
            15   13  16 1
            16   15  17 2
            17   17  18 1
            18   18  19 1
            19   16  19 2
            20    9  20 1
            21   18  21 1
            22   21  22 1


entry: D02877
name: --- - Alverine citrate (USAN)
formula: C20H27N. C6H8O7
activity: Anticholinergic
remark: Therapeutic category: 1229
kcf:
ATOM        34
            1   C8x C    18.8999  -17.7799
            2   C8y C    18.8999  -16.3799
            3   C8x C    17.6876  -15.6799
            4   C8x C    16.4751  -16.3799
            5   C8x C    16.4751  -17.7799
            6   C8x C    17.6876  -18.4799
            7   C1b C    20.1123  -15.6799
            8   C1b C    21.3248  -16.3799
            9   C1b C    22.5372  -15.6799
            10  N1c N    23.7496  -16.3799
            11  C1b C    24.9621  -15.6799
            12  C1b C    26.1745  -16.3799
            13  C1b C    27.3869  -15.6799
            14  C8y C    28.5994  -16.3799
            15  C1b C    23.7496  -17.7799
            16  C1a C    24.9621  -18.4799
            17  C8x C    28.5994  -17.7799
            18  C8x C    29.8118  -18.4799
            19  C8x C    31.0243  -17.7799
            20  C8x C    31.0243  -16.3799
            21  C8x C    29.8118  -15.6799
            22  C1d C    38.8564  -16.1344
            23  C1b C    37.6452  -16.8307
            24  C1b C    40.0677  -16.8247
            25  C6a C    39.5469  -14.9172
            26  O1a O    38.1483  -14.9172
            27  C6a C    36.4397  -16.1402
            28  C6a C    40.0560  -18.2234
            29  O6a O    38.8388  -13.7002
            30  O6a O    40.9513  -14.9172
            31  O6a O    35.2286  -16.8424
            32  O6a O    36.4980  -14.7418
            33  O6a O    41.2673  -18.9255
            34  O6a O    38.8388  -18.9196
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23   22  23 1
            24   22  24 1
            25   22  25 1
            26   22  26 1
            27   23  27 1
            28   24  28 1
            29   25  29 1
            30   25  30 2
            31   27  31 1
            32   27  32 2
            33   28  33 1
            34   28  34 2


entry: D02878
name: --- - Alvimopan (USAN) - Entereg (TN)
formula: C25H32N2O4. 2H2O
remark: Therapeutic category: 1149
activity:
Treatment of opioid-induced bowel dysfunction, opioid-induced nausea and vomiting, postoperative ileus, idiopathic constipation, and irritable bowel syndrome [peripherally restricted mu opioid receptor antagonist]

kcf:
ATOM        33
            1   O0  O    38.7802  -16.8251
            2   C1z C    23.1358  -16.4305
            3   C1y C    23.1358  -17.8140
            4   C1x C    24.3339  -18.5057
            5   N1y N    25.5321  -17.8140
            6   C1x C    25.5321  -16.4305
            7   C1x C    24.3339  -15.7387
            8   C1a C    21.9377  -18.5057
            9   C1b C    26.7302  -18.5057
            10  C1c C    27.9283  -17.8140
            11  C1b C    27.9283  -16.4305
            12  C5a C    29.1265  -18.5057
            13  N1b N    30.3246  -17.8140
            14  C1b C    31.5228  -18.5057
            15  C6a C    32.7210  -17.8140
            16  O5a O    29.1265  -19.8892
            17  O6a O    33.9191  -18.5057
            18  O6a O    32.7210  -16.4305
            19  C8x C    30.3246  -16.4305
            20  C8y C    29.1264  -15.7387
            21  C8x C    31.5228  -15.7387
            22  C8x C    31.5228  -14.3552
            23  C8x C    30.3245  -13.6635
            24  C8x C    29.1264  -14.3552
            25  C8y C    21.9574  -15.7502
            26  C8x C    21.9574  -14.3502
            27  C8x C    20.7450  -13.6502
            28  C8x C    19.5325  -14.3502
            29  C8y C    19.5326  -15.7503
            30  C8x C    20.7450  -16.4502
            31  O1a O    18.3183  -16.4513
            32  C1a C    23.1358  -15.0305
            33  O0  O    38.7802  -16.8251
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     9  10 1
            10   10  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  11 1 #Down
            15   12  16 2
            16   15  17 1
            17   15  18 2
            18   20  11 1
            19   20  19 2
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   20  24 1
            25    2  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   29  31 1
            33    2  32 1 #Up


entry: D02880
name: --- - Alvocidib (USAN)
formula: C21H20ClNO5. HCl
activity: Antineoplastic [cyclin-dependent kinase inhibitor]
remark: Therapeutic category: 4291
kcf:
ATOM        29
            1   C1y C    19.1053  -25.1000
            2   C1x C    20.3329  -24.3910
            3   C1x C    20.3327  -22.9927
            4   N1y N    19.1218  -22.2937
            5   C1x C    17.8941  -23.0027
            6   C1y C    17.8943  -24.4010
            7   C1a C    19.1217  -20.9050
            8   C8y C    20.3162  -27.1969
            9   C8y C    20.3162  -28.5952
            10  C8y C    21.5271  -29.2942
            11  C8x C    22.7380  -28.5952
            12  C8y C    22.7380  -27.1969
            13  O2x O    21.5271  -26.4978
            14  C8y C    23.9675  -26.4868
            15  C8x C    25.1712  -27.1815
            16  C8x C    26.3820  -26.4823
            17  C8x C    26.3820  -25.0841
            18  C8x C    25.1784  -24.3893
            19  C8y C    23.9674  -25.0885
            20  C8y C    19.1053  -26.4978
            21  C8y C    17.8943  -27.1969
            22  C8x C    17.8943  -28.5952
            23  C8y C    19.1053  -29.2942
            24  X   Cl   22.7495  -24.3853
            25  O1a O    16.6647  -26.4868
            26  O1a O    19.1053  -30.6923
            27  O5x O    21.5271  -30.6925
            28  O1a O    16.6892  -25.0972
            29  X   Cl   29.8941  -26.9872
BOND        31
            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     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    8  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    9  23 1
            26   19  24 1
            27   21  25 1
            28   23  26 1
            29   10  27 2
            30    1  20 1 #Down
            31    6  28 1 #Down


entry: D02881
name: --- - Amadinone acetate (USAN)
formula: C22H27ClO4
activity: Progestin
kcf:
ATOM        27
            1   C1z C    31.2393  -14.2918
            2   C5a C    31.2393  -12.8907
            3   O5a O    32.4302  -12.1901
            4   C1a C    30.0483  -12.1901
            5   O7a O    32.4302  -13.5912
            6   C7a C    33.6211  -14.2918
            7   C1a C    34.8120  -13.5912
            8   O7a O    33.6211  -15.6228
            9   C1z C    30.0483  -14.9222
            10  C1y C    30.0483  -16.3233
            11  C1x C    32.4302  -16.3233
            12  C1x C    32.4302  -14.9222
            13  C1x C    24.0937  -16.9538
            14  C5x C    24.0937  -18.3549
            15  C2x C    25.2846  -19.0555
            16  C1x C    25.2846  -16.3233
            17  C1y C    26.4756  -16.9538
            18  C2y C    26.4756  -18.3549
            19  C2y C    27.6665  -19.0555
            20  C2x C    28.8574  -18.3549
            21  C1y C    27.6665  -16.3233
            22  C1y C    28.8574  -17.0239
            23  C1x C    28.9275  -14.2918
            24  C1x C    27.6665  -14.9222
            25  C1a C    30.0483  -13.5912
            26  O5x O    22.9028  -19.0555
            27  X   Cl   27.6665  -20.4565
BOND        30
            1     1   5 1 #Down
            2    13  14 1
            3    14  15 1
            4    15  18 2
            5    17  16 1
            6    16  13 1
            7     2   3 2
            8     5   6 1
            9     6   8 2
            10   17  18 1
            11   18  19 1
            12   19  20 2
            13   20  22 1
            14   21  17 1
            15    1   2 1 #Up
            16    6   7 1
            17    2   4 1
            18   21  22 1
            19   22  10 1
            20    9  23 1
            21   23  24 1
            22   24  21 1
            23    9  10 1
            24    9  25 1 #Up
            25   11  12 1
            26   12   1 1
            27    1   9 1
            28   10  11 1
            29   14  26 2
            30   19  27 1


entry: D02883
name: --- - Ambruticin (USAN)
formula: C28H42O6
activity: Antifungal
kcf:
ATOM        34
            1   O2x O    32.1743  -16.3906
            2   C1y C    30.9606  -15.6898
            3   C1y C    33.3880  -15.6898
            4   C1y C    22.2771  -15.6898
            5   C1y C    16.1809  -16.3906
            6   C1x C    16.1809  -17.7920
            7   O2x O    17.4421  -15.6898
            8   C1b C    14.9896  -15.6898
            9   C1y C    17.4421  -18.4927
            10  C1y C    18.6334  -16.3906
            11  C6a C    13.7984  -16.3906
            12  C1y C    18.6334  -17.7920
            13  O1a O    17.4421  -19.8942
            14  C2b C    19.8246  -15.6898
            15  O1a O    19.8246  -18.4927
            16  C2b C    21.0859  -16.3906
            17  C1y C    23.6785  -15.6898
            18  C1y C    22.9778  -14.4986
            19  C1a C    22.9778  -13.0972
            20  C2b C    24.8922  -16.3906
            21  C1a C    27.3196  -17.7920
            22  C1c C    27.3196  -16.3906
            23  C2b C    26.1059  -15.6898
            24  C1a C    29.7470  -17.7920
            25  C2c C    29.7470  -16.3906
            26  C2b C    28.5332  -15.6898
            27  C2y C    33.3880  -14.2884
            28  C2x C    32.1743  -13.5877
            29  C1x C    30.9606  -14.2884
            30  C1a C    34.6016  -13.5877
            31  C1b C    34.6016  -16.3906
            32  C1a C    35.8154  -15.6898
            33  O6a O    13.7560  -17.7920
            34  O6a O    12.6077  -15.6542
BOND        36
            1     1   2 1
            2     1   3 1
            3     5   6 1
            4     5   7 1
            5     5   8 1 #Up
            6     6   9 1
            7     7  10 1
            8     8  11 1
            9     9  12 1
            10    9  13 1 #Up
            11   10  14 1 #Up
            12   12  15 1 #Down
            13   10  12 1
            14   16  14 2
            15    4  16 1 #Up
            16   17  18 1
            17    4  18 1
            18    4  17 1
            19   18  19 1 #Down
            20   17  20 1 #Down
            21   22  23 1
            22   20  23 2
            23   24  25 1
            24   25  26 2
            25   22  26 1
            26   22  21 1 #Down
            27    2  25 1 #Up
            28    3  27 1
            29   27  28 2
            30   28  29 1
            31   29   2 1
            32   27  30 1
            33   31  32 1
            34    3  31 1 #Up
            35   11  33 2
            36   11  34 1


entry: D02884
name: --- - Ambuphylline (USAN) - Butaphyllamine (TN)
formula: C7H8N4O2. C4H11NO
activity: Diuretic; Relaxant [smooth muscle]
remark: Therapeutic category: 2131
kcf:
ATOM        19
            1   C8y C    21.0777  -16.5971
            2   C8y C    21.0777  -17.9982
            3   N4y N    22.2687  -18.6988
            4   C8y C    23.4597  -17.9982
            5   N4y N    23.4597  -16.5971
            6   C8y C    22.2687  -15.8965
            7   N4x N    19.7466  -16.1767
            8   C8x C    18.9059  -17.2977
            9   N5x N    19.7466  -18.4186
            10  O5x O    22.2687  -14.4953
            11  O5x O    24.7207  -18.6988
            12  C1a C    24.7207  -15.8965
            13  C1a C    22.2687  -20.1000
            14  C1a C    28.5039  -18.2084
            15  C1d C    29.6949  -17.5078
            16  C1b C    30.8859  -18.2084
            17  O1a O    32.1469  -17.5078
            18  N1a N    29.6949  -16.1067
            19  C1a C    29.6949  -18.9078
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    4  11 2
            13    5  12 1
            14    3  13 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   15  18 1
            19   15  19 1


entry: D02885
name: --- - Ambuside (USAN)
formula: C13H16ClN3O5S2
activity: Diuretic
kcf:
ATOM        24
            1   S4a S     9.1000   -5.3200
            2   C8y C    10.3600   -6.0200
            3   O3c O     7.9100   -4.6200
            4   O3c O    10.2900   -4.4100
            5   C8y C    10.3600   -7.4200
            6   C8x C    11.5500   -5.3200
            7   C8x C    11.5500   -8.1200
            8   C8y C    12.7400   -6.0200
            9   C8y C    12.7400   -7.4200
            10  S4a S    14.0000   -5.3200
            11  X   Cl   14.0000   -8.1200
            12  N1a N    15.1900   -4.6200
            13  O3c O    13.3000   -4.1300
            14  O3c O    14.7000   -6.5100
            15  N2b N     9.1700   -8.1200
            16  N1b N     7.9351   -6.0200
            17  C1b C     6.7227   -5.3200
            18  C2b C     5.5103   -6.0200
            19  C2a C     4.3127   -5.3285
            20  C2b C     9.1700   -9.5200
            21  C2b C     7.9576  -10.2200
            22  C2c C     7.9576  -11.6200
            23  O1a O     9.1700  -12.3200
            24  C1a C     6.7451  -12.3200
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   10  14 2
            14    8   9 1
            15    5  15 1
            16    1  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   22  24 1


entry: D02886
name: --- - Amcinafal (USAN)
formula: C26H35FO6
activity: Anti-inflammatory
remark: Therapeutic category: 2646
kcf:
ATOM        33
            1   C2x C    15.0500  -18.5500
            2   C5x C    15.0500  -19.9500
            3   C2x C    16.2624  -20.6500
            4   C2y C    17.4749  -19.9500
            5   C1z C    17.4749  -18.5500
            6   C2x C    16.2624  -17.8500
            7   C1x C    18.6873  -20.6500
            8   C1x C    19.8997  -19.9500
            9   C1y C    19.8997  -18.5500
            10  C1z C    18.6873  -17.8500
            11  C1y C    21.1122  -17.8500
            12  C1z C    21.1122  -16.4500
            13  C1x C    19.8997  -15.7500
            14  C1y C    18.6873  -16.4500
            15  C1x C    23.5370  -17.8500
            16  C1y C    23.5370  -16.4500
            17  C1z C    22.3246  -15.7500
            18  C5a C    22.3246  -14.3500
            19  C1a C    21.1122  -15.0500
            20  O1a O    17.4769  -15.7512
            21  C1a C    17.4749  -17.1500
            22  O5x O    13.8376  -20.6500
            23  O5a O    23.5411  -13.6477
            24  C1b C    21.1162  -13.6523
            25  O1a O    21.1162  -12.2523
            26  O2x O    24.9370  -16.4500
            27  C1z C    24.9370  -15.0500
            28  C1b C    26.3370  -15.0500
            29  C1b C    24.9370  -13.6500
            30  O2x O    23.5370  -15.0500
            31  C1a C    26.1366  -12.9573
            32  C1a C    27.0327  -13.8450
            33  X   F    18.6873  -19.2500
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2
            26   18  23 2
            27   18  24 1
            28   24  25 1
            29   16  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   17  30 1 #Down
            35   29  31 1
            36   28  32 1
            37   10  33 1 #Down


entry: D02887
name: --- - Amcinafide (USAN)
formula: C29H33FO6
activity: Anti-inflammatory
remark: Therapeutic category: 2646
kcf:
ATOM        36
            1   C2x C    19.7400  -17.8500
            2   C5x C    19.7400  -19.2500
            3   C2x C    20.9524  -19.9500
            4   C2y C    22.1649  -19.2500
            5   C1z C    22.1649  -17.8500
            6   C2x C    20.9524  -17.1500
            7   C1x C    23.3773  -19.9500
            8   C1x C    24.5897  -19.2500
            9   C1y C    24.5897  -17.8500
            10  C1z C    23.3773  -17.1500
            11  C1y C    25.8022  -17.1500
            12  C1z C    25.8022  -15.7500
            13  C1x C    24.5897  -15.0500
            14  C1y C    23.3773  -15.7500
            15  C1x C    28.2270  -17.1500
            16  C1y C    28.2270  -15.7500
            17  C1z C    27.0146  -15.0500
            18  C5a C    27.0146  -13.6500
            19  O5a O    28.2311  -12.9477
            20  C1b C    25.8062  -12.9523
            21  O1a O    25.8062  -11.5523
            22  O2x O    29.6270  -15.7500
            23  C1z C    29.6270  -14.3500
            24  O2x O    28.2270  -14.3500
            25  C8y C    31.0270  -14.3500
            26  C1a C    29.6270  -12.9500
            27  C8x C    31.7227  -15.5550
            28  C8x C    33.1227  -15.5551
            29  C8x C    33.8227  -14.3427
            30  C8x C    33.1271  -13.1377
            31  C8x C    31.7271  -13.1376
            32  C1a C    25.8022  -14.3500
            33  O1a O    22.1669  -15.0512
            34  C1a C    22.1649  -16.4500
            35  X   F    23.3773  -18.5500
            36  O5x O    18.5276  -19.9500
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   16  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   17  24 1 #Down
            29   23  25 1 #Down
            30   23  26 1 #Up
            31   25  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   25  31 1
            37   12  32 1 #Up
            38   14  33 1 #Up
            39    5  34 1 #Up
            40   10  35 1 #Down
            41    2  36 2


entry: D02888
name: --- - Amdinocillin (USAN) - Coactin (TN)
formula: C15H23N3O3S
activity: Antibacterial
kcf:
ATOM        22
            1   C1y C    25.3355  -15.1827
            2   C5x C    25.3355  -16.5822
            3   N1y N    26.7350  -16.5822
            4   C1y C    26.7350  -15.1827
            5   C1y C    28.0645  -17.0020
            6   C1z C    28.9042  -15.8824
            7   S2x S    28.0645  -14.7628
            8   C1a C    29.8839  -16.8621
            9   C1a C    29.8839  -14.9028
            10  C6a C    28.5543  -18.3316
            11  O6a O    29.9539  -18.3316
            12  O6a O    27.7146  -19.5212
            13  N2b N    24.1459  -14.4829
            14  C2b C    22.9563  -15.1827
            15  O5x O    24.1459  -17.2819
            16  N1y N    21.6967  -14.4829
            17  C1x C    21.6967  -13.0834
            18  C1x C    20.5771  -12.1737
            19  C1x C    19.2476  -12.5236
            20  C1x C    18.6178  -13.7832
            21  C1x C    19.2476  -15.0427
            22  C1x C    20.5771  -15.3226
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 2
            16    2  15 2
            17   14  16 1
            18   19  20 1
            19   20  21 1
            20   18  19 1
            21   17  18 1
            22   21  22 1
            23   22  16 1
            24   17  16 1


entry: D02889
name: --- - Amdinocillin pivoxil (USAN) - Coactabs (TN)
formula: C21H33N3O5S
activity: Antibacterial
kcf:
ATOM        30
            1   C1y C    25.3355  -15.1827
            2   C5x C    25.3355  -16.5822
            3   N1y N    26.7350  -16.5822
            4   C1y C    26.7350  -15.1827
            5   C1y C    28.0645  -17.0020
            6   C1z C    28.9042  -15.8824
            7   S2x S    28.0645  -14.7628
            8   C1a C    29.8839  -16.8621
            9   C1a C    29.8839  -14.9028
            10  C7a C    28.5543  -18.3316
            11  O7a O    29.9539  -18.3316
            12  O7a O    27.7146  -19.5212
            13  N2b N    24.1459  -14.4829
            14  C2b C    22.9563  -15.1827
            15  O5x O    24.1459  -17.2819
            16  N1y N    21.6967  -14.4829
            17  C1b C    30.6536  -19.5911
            18  O7a O    32.0531  -19.5911
            19  C7a C    32.7529  -18.4016
            20  O7a O    32.0531  -17.2120
            21  C1d C    34.1524  -18.4016
            22  C1a C    35.5519  -18.4016
            23  C1a C    34.1524  -17.0020
            24  C1a C    34.1524  -19.8011
            25  C1x C    21.6967  -13.0834
            26  C1x C    20.5771  -12.1737
            27  C1x C    19.2476  -12.5236
            28  C1x C    18.6178  -13.7832
            29  C1x C    19.2476  -15.0427
            30  C1x C    20.5771  -15.3226
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 2
            16    2  15 2
            17   14  16 1
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   27  28 1
            27   28  29 1
            28   26  27 1
            29   25  26 1
            30   29  30 1
            31   30  16 1
            32   25  16 1


entry: D02890
name: --- - Amdoxovir (USAN)
formula: C9H12N6O3
remark: Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitors (NRTI)
activity:
Antiviral used in the treatment of HIV-1 and hepatitis B infections [reverse transcriptase inhibitor]

kcf:
ATOM        18
            1   C1y C    31.0100  -16.5900
            2   C8y C    26.6700  -14.9100
            3   N5x N    27.8600  -15.6100
            4   C8y C    29.1200  -14.9100
            5   C8y C    29.1200  -13.5100
            6   C8y C    27.8600  -12.8100
            7   N5x N    26.6700  -13.5100
            8   N4y N    30.4500  -15.3300
            9   C8x C    31.2200  -14.2100
            10  N5x N    30.4500  -13.0900
            11  N1a N    27.8600  -11.4100
            12  N1a N    25.4800  -15.6100
            13  C1x C    31.4300  -17.9200
            14  O2x O    32.8300  -17.9200
            15  C1y C    33.2500  -16.5900
            16  O2x O    32.1300  -15.7500
            17  C1b C    34.5830  -16.1620
            18  O1a O    35.6225  -17.1045
BOND        20
            1     2   3 2
            2     3   4 1
            3     5   6 1
            4     6   7 2
            5     2   7 1
            6     5   4 2
            7     4   8 1
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    6  11 1
            12    2  12 1
            13    1   8 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16   1 1
            18   13   1 1
            19   15  17 1 #Down
            20   17  18 1


entry: D02891
name: --- - Amedalin hydrochloride (USAN)
formula: C19H22N2O. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        23
            1   N1y N    24.2748  -17.9104
            2   C8y C    22.9455  -19.7294
            3   C8y C    22.9455  -18.3302
            4   C5x C    25.1143  -19.0298
            5   C1z C    24.2748  -20.1492
            6   C8x C    21.7562  -17.6306
            7   C8x C    20.4969  -18.2602
            8   C8x C    20.4969  -19.6594
            9   C8x C    21.7562  -20.4290
            10  O5x O    26.5135  -19.0298
            11  C1b C    25.6740  -20.1481
            12  C1b C    26.3746  -21.3592
            13  C1b C    27.7738  -21.3581
            14  N1b N    28.4744  -22.5693
            15  C1a C    29.8736  -22.5681
            16  C1a C    24.2748  -21.5484
            17  C8y C    24.2748  -16.5104
            18  C8x C    25.4944  -15.8062
            19  C8x C    25.4943  -14.4062
            20  C8x C    24.2818  -13.7063
            21  C8x C    23.0622  -14.4105
            22  C8x C    23.0623  -15.8105
            23  X   Cl   30.0791  -18.0497
BOND        24
            1     2   3 2
            2     3   1 1
            3     1   4 1
            4     4   5 1
            5     2   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    4  10 2
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    5  16 1
            18    1  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


entry: D02892
name: --- - Ameltolide (USAN)
formula: C15H16N2O
activity: Anticonvulsant
remark: Same as: C11485 Therapeutic category: 1139
kcf:
ATOM        18
            1   C8y C     9.2400  -11.9700
            2   C8y C     9.2400  -10.5700
            3   C8x C     8.0500   -9.8700
            4   C8x C     6.7900  -10.5700
            5   C8x C     6.7900  -11.9700
            6   C8y C     7.9800  -12.6700
            7   C8y C    15.2600  -14.0700
            8   C8x C    15.2600  -12.6700
            9   C8x C    14.0700  -11.9700
            10  C8y C    12.8100  -12.6700
            11  C8x C    12.8100  -14.0700
            12  C8x C    14.0700  -14.7700
            13  C5a C    11.6200  -11.9700
            14  N1b N    10.4300  -12.6700
            15  C1a C     7.9800  -14.0700
            16  C1a C    10.4300   -9.8700
            17  O5a O    11.6200  -10.5700
            18  N1a N    16.4500  -14.7700
BOND        19
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13    7   8 2
            14    8   9 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12   7 1
            19    6   1 1


entry: D02893
name: --- - Amesergide (USAN)
formula: C25H35N3O
activity: Serotonin antagonist
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   C8x C     3.8500  -16.1000
            2   C8x C     3.8500  -17.5000
            3   C8y C     5.0624  -18.2000
            4   C8y C     6.2749  -17.5000
            5   C8y C     6.2749  -16.1000
            6   C8x C     5.0624  -15.4000
            7   C8y C     7.4873  -18.2000
            8   C1x C     8.6997  -17.5000
            9   C1y C     8.6997  -16.1000
            10  C1y C     7.4873  -15.4000
            11  N1y N     9.9122  -15.4000
            12  C1x C     9.9122  -14.0000
            13  C1y C     8.6997  -13.3000
            14  C1x C     7.4873  -14.0000
            15  N4y N     5.0624  -19.5998
            16  C8x C     7.4873  -19.6000
            17  C1c C     4.0613  -20.6011
            18  C1a C     2.7026  -20.2372
            19  C1a C     4.4185  -21.9333
            20  C1a C    11.1453  -16.1122
            21  C5a C     8.6997  -11.9001
            22  O5a O     7.4725  -11.1915
            23  N1b N     9.8973  -11.2086
            24  C1y C    11.0855  -11.8946
            25  C1x C    11.0856  -13.2998
            26  C1x C    12.2981  -13.9997
            27  C1x C    13.5105  -13.2997
            28  C1x C    13.5104  -11.8945
            29  C1x C    12.2979  -11.1946
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    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    3  15 1
            18    7  16 2
            19   15  16 1
            20   15  17 1
            21   17  18 1
            22   17  19 1
            23   11  20 1
            24   13  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1


entry: D02894
name: --- - Ametantrone acetate (USAN)
formula: C22H28N4O4. (C2H4O2)2
activity: Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        38
            1   C8x C    17.0800  -15.6100
            2   C8x C    17.0800  -17.0100
            3   C8x C    18.2700  -17.7100
            4   C8y C    19.5300  -17.0100
            5   C8y C    19.5300  -15.6100
            6   C8x C    18.2700  -14.9100
            7   C5x C    20.7200  -17.7100
            8   C8y C    21.9100  -17.0100
            9   C8y C    21.9100  -15.6100
            10  C5x C    20.7200  -14.9100
            11  C8y C    23.1700  -17.7100
            12  C8x C    24.3600  -17.0100
            13  C8x C    24.3600  -15.6100
            14  C8y C    23.1700  -14.9100
            15  O5x O    20.7200  -13.5100
            16  O5x O    20.7200  -19.1100
            17  N1b N    23.1700  -13.5100
            18  N1b N    23.1700  -19.1100
            19  C1b C    24.4300  -19.8100
            20  C1b C    25.6200  -19.1100
            21  C1b C    25.6200  -13.5100
            22  C1b C    24.4300  -12.8100
            23  C1b C    28.0000  -13.5100
            24  N1b N    26.8100  -12.8100
            25  O1a O    30.4500  -13.5100
            26  C1b C    29.1900  -12.8100
            27  N1b N    26.8100  -19.8100
            28  C1b C    28.0000  -19.1100
            29  C1b C    29.2600  -19.8100
            30  O1a O    30.4500  -19.0400
            31  C1a C    35.7700  -17.5700
            32  C6a C    36.9600  -16.8700
            33  O6a O    38.1500  -17.5700
            34  O6a O    36.9600  -15.4700
            35  C1a C    35.7700  -17.5700
            36  C6a C    36.9600  -16.8700
            37  O6a O    38.1500  -17.5700
            38  O6a O    36.9600  -15.4700
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19   14  17 1
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   21  22 1
            24   22  17 1
            25   23  24 1
            26   24  21 1
            27   25  26 1
            28   26  23 1
            29   20  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   35  36 1
            37   36  37 1
            38   36  38 2


entry: D02895
formula: (C6H10O3)x. (C4H6O2)y. (C10H14O4)z
activity: Contact lens material [hydrophilic]
name:
--- 
- Amfilcon A (USAN)
- Ocufilcon A (USAN)
- Ocufilcon B (USAN)
- Ocufilcon C (USAN)
- Ocufilcon D (USAN)
- Ocufilcon E (USAN)
- Ocufilcon F (USAN)


entry: D02896
name: --- - Amflutizole (USAN)
formula: C11H9F3N2O2S
activity: Suppressant [gout]
remark: Therapeutic category: 3949
kcf:
ATOM        19
            1   C8x C    23.4558  -16.9443
            2   C8x C    23.4558  -18.3447
            3   C8y C    24.6685  -19.0449
            4   C8x C    25.8813  -18.3447
            5   C8y C    25.8813  -16.9443
            6   C8x C    24.6685  -16.2441
            7   C2y C    27.1127  -16.2331
            8   C1d C    24.6685  -20.4451
            9   X   F    24.6685  -21.8454
            10  X   F    26.0688  -20.4451
            11  X   F    23.2681  -20.4451
            12  N2x N    27.1127  -14.8331
            13  C1y C    28.4442  -16.6657
            14  C1y C    29.2671  -15.5331
            15  S2x S    28.4442  -14.4005
            16  N1a N    28.8726  -17.9848
            17  C6a C    30.6671  -15.5331
            18  O6a O    31.3683  -16.7476
            19  O6a O    31.3623  -14.3289
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     5   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 2
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   12  15 1
            17   13  16 1
            18   14  17 1
            19   17  18 1
            20   17  19 2


entry: D02897
name: --- - Amfonelic acid (USAN)
formula: C18H16N2O3
activity: Stimulant [central]
kcf:
ATOM        23
            1   C1b C    26.5009  -17.4035
            2   C8y C    27.6895  -16.7043
            3   C8x C    27.6895  -15.3060
            4   N5x N    28.8781  -17.4035
            5   C8x C    28.8781  -14.6068
            6   C8y C    30.0667  -16.7043
            7   C8y C    30.0667  -15.3060
            8   C8y C    31.2553  -14.5369
            9   C8y C    32.5138  -15.2361
            10  C6a C    33.7024  -14.5369
            11  O6a O    34.8910  -15.2361
            12  C8x C    32.5138  -16.7043
            13  N4y N    31.2553  -17.4035
            14  C1b C    31.2553  -18.8018
            15  O5x O    31.2553  -13.1385
            16  O6a O    33.7024  -13.1385
            17  C1a C    30.0501  -19.5110
            18  C8y C    25.3161  -16.7325
            19  C8x C    25.3745  -15.3305
            20  C8x C    24.0862  -14.6406
            21  C8x C    22.8797  -15.3506
            22  C8x C    22.8913  -16.7527
            23  C8x C    24.1096  -17.4426
BOND        25
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6   7 2
            12    9  12 2
            13   12  13 1
            14    6  13 1
            15   13  14 1
            16    8  15 2
            17   10  16 2
            18   14  17 1
            19    1  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: D02898
name: --- - Amicloral (USAN)
formula: (C8H11Cl3O6)x. (C6H10O5)y
activity: Food additive [veterinary]
kcf:
ATOM        32
            1   C1y C    35.0000  -14.0700
            2   C1y C    35.0000  -15.4700
            3   C1y C    36.1900  -16.1700
            4   C1y C    37.4500  -15.4700
            5   C1x C    37.4500  -14.0700
            6   O2x O    36.1900  -13.3700
            7   C1b C    33.8100  -13.3700
            8   O1a O    36.1900  -17.5700
            9   O1a O    33.8100  -16.1700
            10  O1a O    38.6400  -16.1700
            11  Z   *    41.2300  -14.0700
            12  O1a O    32.6200  -14.0700
            13  Z   *    30.1700  -16.1700
            14  C1y C    23.1000  -15.1200
            15  C1y C    23.1000  -16.5200
            16  C1y C    24.2900  -17.2200
            17  C1y C    25.5500  -16.5200
            18  C1x C    25.5500  -15.1200
            19  O2x O    24.2900  -14.4200
            20  C1b C    21.9100  -14.4200
            21  O1a O    24.2900  -18.6200
            22  O1a O    21.9100  -17.2200
            23  O1a O    26.7400  -17.2200
            24  Z   *    29.1900  -15.1200
            25  O2a O    20.7200  -15.1200
            26  C1c C    19.5300  -14.4200
            27  C1d C    18.3400  -15.1200
            28  O1a O    19.5300  -13.0200
            29  X   Cl   17.1500  -14.4200
            30  X   Cl   18.3400  -16.5200
            31  X   Cl   17.1500  -15.8200
            32  Z   *    15.4700  -17.2200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12    7  12 1
            13    9  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   14  20 1 #Up
            21   16  21 1 #Up
            22   15  22 1 #Down
            23   17  23 1 #Down
            24   18  24 1
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   27  31 1
            32   22  32 1


entry: D02899
name: --- - Amicycline (USAN)
formula: C21H23N3O7
activity: Antibacterial
remark: Therapeutic category: 6152
kcf:
ATOM        31
            1   C1y C    27.3044  -16.9430
            2   C1z C    27.3044  -18.3433
            3   C1x C    26.1142  -16.2429
            4   C1y C    28.4947  -16.3129
            5   C2y C    26.0442  -19.0434
            6   C5x C    28.4947  -19.0434
            7   O1a O    27.2344  -19.7436
            8   C1y C    24.8540  -16.9430
            9   C2y C    29.6849  -17.0131
            10  N1c N    28.5647  -14.9127
            11  C2y C    24.8540  -18.3433
            12  O1a O    26.0442  -20.4437
            13  C2y C    29.6849  -18.4133
            14  C1x C    23.6638  -16.2429
            15  O1a O    30.9451  -16.3129
            16  C1a C    29.7549  -14.2125
            17  C1a C    27.3044  -14.1425
            18  C5x C    23.6638  -19.0434
            19  C5a C    30.8751  -19.1134
            20  C8y C    22.4735  -16.9430
            21  C8y C    22.4735  -18.3433
            22  O5x O    23.6638  -20.4437
            23  N1a N    32.1353  -18.4133
            24  O5a O    30.8751  -20.5137
            25  C8x C    21.2133  -16.2429
            26  C8y C    21.2133  -19.0434
            27  C8x C    20.0231  -16.9430
            28  C8y C    20.0231  -18.3433
            29  O1a O    21.2133  -20.4437
            30  N1a N    18.8076  -19.0385
            31  O5x O    28.4634  -20.4397
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 2
            25   21  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29    8  11 1
            30    9  13 2
            31   20  21 1
            32   27  28 2
            33   28  30 1
            34    6  31 2


entry: D02900
name: --- - Amidapsone (USAN)
formula: C13H13N3O3S
activity: Antiviral [for poultry]
kcf:
ATOM        20
            1   C8x C    11.2700  -16.9400
            2   C8x C    10.0576  -17.6400
            3   C8y C    10.0576  -19.0400
            4   C8x C    11.2700  -19.7400
            5   C8x C    12.4824  -19.0400
            6   C8y C    12.4824  -17.6400
            7   C8x C    14.9073  -19.0400
            8   C8y C    14.9073  -17.6400
            9   S4a S    13.6949  -16.9400
            10  C8x C    16.1197  -19.7400
            11  C8y C    17.3322  -19.0400
            12  C8x C    17.3322  -17.6400
            13  C8x C    16.1197  -16.9400
            14  O3c O    14.9073  -16.2400
            15  O3c O    12.4824  -16.2400
            16  N1b N    18.5446  -19.7400
            17  C5a C    19.7570  -19.0400
            18  O5a O    19.7570  -17.6400
            19  N1a N    20.9695  -19.7400
            20  N1a N     8.8451  -19.7400
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     7   8 1
            8     8   9 1
            9     6   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    9  15 2
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   17  19 1
            21    3  20 1


entry: D02901
name: --- - Amidephrine mesylate (USAN)
formula: C10H16N2O3S. CH4SO3
activity: Adrenergic
kcf:
ATOM        21
            1   C1a C    30.7235  -17.0055
            2   S4a S    32.1231  -17.0055
            3   O1d O    33.5226  -17.0055
            4   O3c O    32.1231  -15.6060
            5   O3c O    32.1231  -18.4051
            6   C8y C    20.5768  -16.7256
            7   C1c C    21.7664  -17.4254
            8   C8x C    20.5768  -15.2561
            9   C8x C    19.3172  -17.4254
            10  C1b C    22.9560  -16.7256
            11  O1a O    21.7664  -18.8249
            12  C8x C    19.3172  -14.5563
            13  C8x C    18.1976  -16.7256
            14  N1b N    24.2156  -17.4254
            15  C8y C    18.1976  -15.2561
            16  C1a C    25.4052  -16.7256
            17  N1b N    17.0079  -14.5563
            18  S4a S    15.7484  -15.2561
            19  C1a C    14.5587  -14.5563
            20  O3c O    17.0079  -16.0258
            21  O3c O    14.6987  -16.0258
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 2
            8     7  10 1
            9     7  11 1
            10    8  12 2
            11    9  13 1
            12   10  14 1
            13   12  15 1
            14   14  16 1
            15   15  17 1
            16   17  18 1
            17   18  19 1
            18   18  20 2
            19   18  21 2
            20   13  15 2


entry: D02902
name: --- - Amifloxacin (USAN)
formula: C16H19FN4O3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        24
            1   C8y C    21.9100  -16.0300
            2   C8y C    21.9100  -14.6300
            3   N4y N    23.1700  -16.7300
            4   C8x C    20.7200  -16.7300
            5   C8y C    23.1700  -13.9300
            6   C8x C    20.7200  -13.9300
            7   C8x C    24.4300  -16.0300
            8   N1b N    23.1700  -18.1300
            9   C8y C    19.5300  -16.1000
            10  C8y C    24.4300  -14.6300
            11  O5x O    23.1700  -12.5300
            12  C8y C    19.5300  -14.7000
            13  N1y N    18.2700  -16.8000
            14  C6a C    25.6200  -13.9300
            15  X   F    18.2700  -14.0700
            16  C1x C    18.2700  -18.2000
            17  C1x C    17.0800  -16.1700
            18  O6a O    25.6200  -12.5300
            19  O6a O    26.8100  -14.6300
            20  C1x C    17.0800  -18.9700
            21  C1x C    15.8900  -16.8700
            22  N1y N    15.8900  -18.2700
            23  C1a C    21.9800  -18.8300
            24  C1a C    14.6719  -18.9601
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 1
            26   22  24 1


entry: D02903
name: --- - Amifloxacin mesylate (USAN)
formula: C16H19FN4O3. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        29
            1   C8y C    17.0100  -12.6700
            2   C8y C    17.0100  -11.2700
            3   N4y N    18.2700  -13.3700
            4   C8x C    15.8200  -13.3700
            5   C8y C    18.2700  -10.5700
            6   C8x C    15.8200  -10.5700
            7   C8x C    19.5300  -12.6700
            8   N1b N    18.2700  -14.7700
            9   C8y C    14.6300  -12.7400
            10  C8y C    19.5300  -11.2700
            11  O5x O    18.2700   -9.1700
            12  C8y C    14.6300  -11.3400
            13  N1y N    13.3700  -13.4400
            14  C6a C    20.7200  -10.5700
            15  X   F    13.3700  -10.7100
            16  C1x C    13.3700  -14.8400
            17  C1x C    12.1800  -12.8100
            18  O6a O    20.7200   -9.1700
            19  O6a O    21.9100  -11.2700
            20  C1x C    12.1800  -15.6100
            21  C1x C    10.9900  -13.5100
            22  N1y N    10.9900  -14.9100
            23  C1a C    17.0800  -15.4700
            24  C1a C     9.8000  -15.6100
            25  O3c O    27.4400  -11.3400
            26  S4a S    27.4400  -12.7400
            27  O1d O    28.8400  -12.7400
            28  O3c O    27.4400  -14.1400
            29  C1a C    26.0400  -12.7400
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 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 1
            26   22  24 1
            27   25  26 2
            28   26  27 1
            29   26  28 2
            30   26  29 1


entry: D02904
name: --- - Amiloxate (USP) - Neo Heliopan (TN)
formula: C15H20O3
activity: Sunscreen [ultraviolet B absorber]
kcf:
ATOM        18
            1   C8y C    10.2200  -10.2900
            2   C8x C     8.9600  -10.9900
            3   C2b C    10.2200   -8.8900
            4   C8x C    11.4100  -10.9900
            5   C8x C     8.9600  -12.3900
            6   C2b C    11.4100   -8.1900
            7   C8x C    11.4100  -12.3900
            8   C8y C    10.1500  -13.0900
            9   C7a C    11.4100   -6.7900
            10  O2a O    10.1500  -14.4900
            11  O7a O    10.2200   -6.0900
            12  O7a O    12.6700   -6.0900
            13  C1a C     8.9600  -15.1900
            14  C1b C    13.8600   -6.7900
            15  C1b C    15.0500   -6.0900
            16  C1c C    16.2624   -6.7900
            17  C1a C    17.4749   -6.0900
            18  C1a C    16.2624   -8.1900
BOND        18
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 1
            12    7   8 2
            13   12  14 1
            14    1   2 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1


entry: D02905
name: --- - Aminacrine hydrochloride (USAN) - Monacrin (TN)
formula: C13H10N2. HCl
activity: Anti-infective, topical
kcf:
ATOM        16
            1   C8x C    14.9800  -15.6100
            2   C8y C    16.1924  -14.9100
            3   C8y C    16.1924  -13.5100
            4   C8x C    14.9800  -12.8100
            5   C8x C    13.7676  -13.5100
            6   C8x C    13.7676  -14.9100
            7   N5x N    17.4049  -15.6100
            8   C8y C    18.6173  -14.9100
            9   C8y C    18.6173  -13.5100
            10  C8y C    17.4049  -12.8100
            11  C8x C    19.8297  -15.6100
            12  C8x C    21.0422  -14.9100
            13  C8x C    21.0422  -13.5100
            14  C8x C    19.8297  -12.8100
            15  N1a N    17.4049  -11.4100
            16  X   Cl   24.7800  -14.0700
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 2
            11    3  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


entry: D02906
name: --- - Aminobenzoate potassium (USP) - Potaba (TN)
formula: C7H6NO2. K
activity: Analgesic
kcf:
ATOM        11
            1   C8x C    17.9200  -10.5000
            2   C8y C    17.9200  -11.9000
            3   C8x C    19.1324  -12.6000
            4   C8x C    20.3449  -11.9000
            5   C8y C    20.3449  -10.5000
            6   C8x C    19.1324   -9.8000
            7   N1a N    21.5760   -9.7890
            8   C6a C    16.7076  -12.6000
            9   O0  O    15.5121  -11.9096 #-
            10  O6a O    16.7075  -13.9998
            11  Z   K    12.8800  -11.9000 #+
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2


entry: D02907
name: --- - Aminobenzoate sodium (USP) - Sodium aminobenzoate
formula: C7H6NO2. Na
activity: Analgesic
kcf:
ATOM        11
            1   C8x C    26.1774  -15.8885
            2   C8y C    26.1774  -17.2883
            3   C8x C    27.3896  -17.9882
            4   C8x C    28.6020  -17.2883
            5   C8y C    28.6020  -15.8885
            6   C8x C    27.3896  -15.1886
            7   N1a N    29.8329  -15.1776
            8   C6a C    24.9652  -17.9882
            9   O0  O    23.7699  -17.2979 #-
            10  O6a O    24.9651  -19.3878
            11  Z   Na   21.1381  -17.2883 #+
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2


entry: D02908
name: --- - Aminolevulinic acid hydrochloride (USAN) - Levulan (TN)
formula: C5H9NO3. HCl
activity: Antineoplastic
remark: Therapeutic category: 4299
kcf:
ATOM        10
            1   N1a N    11.5500   -5.7400
            2   C1b C    10.2900   -5.0400
            3   C5a C     9.1000   -5.7400
            4   C1b C     7.9100   -5.0400
            5   C1b C     6.6500   -5.7400
            6   C6a C     5.4600   -5.0400
            7   O6a O     4.2700   -5.7400
            8   O6a O     5.4600   -3.6400
            9   O5a O     9.1000   -7.1400
            10  X   Cl   15.0500   -5.8800
BOND        8
            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     6   8 2
            8     3   9 2


entry: D02909
name: --- - Aminorex (USAN) - Apiquel (TN)
formula: C9H10N2O
activity: Anorexic
kcf:
ATOM        12
            1   C1x C    10.9900   -9.0300
            2   N2x N    12.3900   -9.0300
            3   C2y C    12.8226   -7.6985
            4   O2x O    11.6900   -6.8756
            5   C1y C    10.5574   -7.6985
            6   N1a N    14.1920   -7.4074
            7   C8y C     9.2051   -7.3362
            8   C8x C     8.2151   -8.3261
            9   C8x C     8.8427   -5.9839
            10  C8x C     7.4904   -5.6215
            11  C8x C     6.5005   -6.6115
            12  C8x C     6.8628   -7.9638
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2


entry: D02910
name: --- - Amiodarone (USAN)
formula: C25H29I2NO3
activity: Cardiac depressant [anti-arrhythmic, ventricular]
remark: Same as: C06823 Therapeutic category: 2129
kcf:
ATOM        31
            1   C8x C     2.5200   -7.4200
            2   C8x C     2.5200   -8.8200
            3   C8x C     3.7324   -9.5200
            4   C8y C     4.9449   -8.8200
            5   C8y C     4.9449   -7.4200
            6   C8x C     3.7324   -6.7200
            7   O2x O     6.1573   -9.5200
            8   C8y C     7.3697   -8.8200
            9   C8y C     7.3697   -7.4200
            10  C1b C     8.5822   -9.5200
            11  C8x C     9.7946   -8.8200
            12  C8y C     9.7946   -7.4200
            13  C5a C     8.5822   -6.7200
            14  C8y C    11.0070   -9.5200
            15  C8y C    12.2195   -8.8200
            16  C8y C    12.2195   -7.4200
            17  C8x C    11.0070   -6.7200
            18  O5a O     8.5822   -5.3203
            19  C1b C     8.5822  -10.9197
            20  C1b C     9.8154  -11.6320
            21  C1a C     9.8151  -13.0199
            22  X   I    11.0070  -10.9199
            23  X   I    13.4546   -6.7066
            24  O2a O    13.4546   -9.5334
            25  C1b C    14.6619   -8.8366
            26  C1b C    15.8431   -9.5189
            27  N1c N    17.0377   -8.8292
            28  C1b C    18.2253   -9.5151
            29  C1b C    17.0381   -7.4203
            30  C1a C    18.2295   -6.7325
            31  C1a C    19.4166   -8.8273
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 2
            10    5   9 1
            11    8  10 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   14  22 1
            25   16  23 1
            26   15  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   29  30 1
            33   28  31 1


entry: D02911
name: --- - Amiprilose hydrochloride (USAN) - Therafectin (TN)
formula: C14H27NO6. HCl
activity: Anti-inflammatory
kcf:
ATOM        22
            1   X   Cl   34.9822  -18.0828
            2   O2x O    27.5399  -15.8708
            3   C1y C    26.8199  -18.0307
            4   C1y C    28.2598  -18.0307
            5   C1y C    28.6198  -16.6628
            6   C1y C    26.3880  -16.6628
            7   C1c C    25.0201  -16.3748
            8   O1a O    24.0842  -17.3827
            9   O2a O    25.8840  -19.0386
            10  C1b C    24.6601  -15.0069
            11  O1a O    23.2922  -14.7189
            12  O2x O    29.4496  -18.7958
            13  C1z C    30.5448  -17.9007
            14  O2x O    30.0320  -16.5824
            15  C1a C    31.5188  -16.8092
            16  C1a C    30.9768  -19.1476
            17  C1b C    24.4840  -19.0386
            18  C1b C    23.7875  -20.2451
            19  C1b C    22.4001  -20.2450
            20  N1c N    21.7064  -21.4461
            21  C1a C    20.3002  -21.4460
            22  C1a C    22.3935  -22.6362
BOND        22
            1     3   4 1
            2     4   5 1
            3     5   2 1
            4     2   6 1
            5     3   6 1
            6     7   8 1
            7     6   7 1 #Up
            8     3   9 1 #Up
            9     7  10 1
            10   10  11 1
            11   12  13 1
            12   13  14 1
            13    5  14 1 #Down
            14    4  12 1 #Down
            15   13  15 1
            16   13  16 1
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1


entry: D02912
name: --- - Amiquinsin hydrochloride (USAN)
formula: C11H12N2O2. HCl. H2O
activity: Antihypertensive
kcf:
ATOM        17
            1   C8y C    23.3446  -18.0716
            2   C8y C    23.3446  -16.6824
            3   N5x N    24.5254  -18.7662
            4   C8x C    22.0943  -18.7662
            5   C8y C    24.5254  -15.9878
            6   C8x C    22.0943  -15.9878
            7   C8x C    25.7757  -18.0716
            8   C8y C    20.9135  -18.0716
            9   C8x C    25.7757  -16.6824
            10  C8y C    20.9135  -16.7519
            11  O2a O    19.7327  -18.7662
            12  C1a C    18.4824  -18.0716
            13  O2a O    19.6509  -15.9683
            14  C1a C    18.4595  -16.6826
            15  N1a N    24.5254  -14.5986
            16  X   Cl   29.3876  -18.0716
            17  O0  O    29.5265  -15.9878
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12    7   9 1
            13    8  10 2
            14   10  13 1
            15   13  14 1
            16    5  15 1


entry: D02913
name: --- - Amlintide (USAN)
formula: C165H261N51O55S2
activity: Antidiabetic
kcf:
ATOM        273
            1   C8y C    10.3705  -52.3395
            2   C8x C    10.3705  -50.9491
            3   C8x C     9.1191  -50.2540
            4   C8y C     7.9373  -50.9491
            5   C8x C     7.9373  -52.3395
            6   C8x C     9.1191  -53.0347
            7   O1a O     6.7556  -50.1844
            8   O5a O     9.1191  -54.4251
            9   C5a C    10.3705  -55.1204
            10  C1c C    11.5524  -54.4251
            11  C1b C    11.5524  -53.0347
            12  N1a N    10.3705  -56.5107
            13  N1b N    12.7342  -55.1204
            14  C5a C    13.9856  -54.4251
            15  O5a O    13.9856  -53.0347
            16  O1a O    13.9856  -57.2058
            17  C1c C    15.1674  -56.5107
            18  C1c C    15.1674  -55.1204
            19  C1a C    16.3492  -57.2058
            20  O5a O    17.6006  -56.5107
            21  C5a C    17.6006  -55.1204
            22  N1b N    16.3492  -54.4251
            23  O5a O    18.7824  -57.2058
            24  C5a C    19.9642  -56.5107
            25  C1b C    19.9642  -55.1204
            26  C1c C    18.7824  -54.4251
            27  N1b N    18.7824  -53.0347
            28  N1a N    21.2155  -57.2058
            29  C5a C    19.9642  -52.3395
            30  C1c C    19.9642  -50.9491
            31  C1b C    18.7824  -50.2540
            32  O1a O    17.6006  -50.9491
            33  N1b N    21.2155  -50.2540
            34  C5a C    21.2155  -48.8636
            35  O5a O    19.9642  -48.1683
            36  C1b C    22.3974  -48.1683
            37  N1b N    22.3974  -46.7779
            38  C5a C    23.5793  -46.0828
            39  C1c C    23.5793  -44.6923
            40  C1c C    22.3974  -43.9972
            41  C1a C    21.2155  -44.6923
            42  C1a C    22.3974  -42.6068
            43  O5a O    21.2155  -53.0347
            44  O5a O    24.8307  -46.7779
            45  N1b N    24.8307  -43.9972
            46  C5a C    24.8307  -42.6068
            47  O5a O    23.5793  -41.9116
            48  C1c C    26.0124  -41.9116
            49  C1b C    26.0124  -40.5211
            50  C5a C    24.8307  -39.8260
            51  O5a O    23.5793  -40.5211
            52  N1a N    24.8307  -38.4356
            53  N1b N    27.1943  -42.6068
            54  O1a O    28.4456  -44.6923
            55  C1c C    29.6274  -43.9972
            56  C1c C    29.6274  -42.6068
            57  C5a C    28.4456  -41.9116
            58  O5a O    28.4456  -40.5211
            59  C1a C    30.8093  -44.6923
            60  O5a O    31.9912  -43.9972
            61  C5a C    31.9912  -42.6068
            62  N1b N    30.8093  -41.9116
            63  N1b N    34.4243  -42.6068
            64  C1c C    33.2424  -41.9116
            65  C1b C    33.2424  -40.5211
            66  O1a O    32.0606  -39.8260
            67  C5a C    35.6061  -41.9116
            68  O5a O    35.6061  -40.5211
            69  C1c C    36.8575  -42.6068
            70  N1b N    38.0393  -41.9116
            71  C5a C    39.2211  -42.6068
            72  C1c C    40.4725  -41.9116
            73  N1b N    40.4725  -40.5211
            74  C1b C    41.6543  -42.6068
            75  O5a O    42.8361  -40.5211
            76  C5a C    41.6543  -39.8260
            77  C1b C    36.8575  -43.9972
            78  O5a O    39.2211  -43.9972
            79  C1a C    40.4725  -44.6923
            80  C1c C    41.6543  -43.9972
            81  C1a C    42.8361  -44.6923
            82  O1a O    35.6061  -44.6923
            83  C1c C    41.6543  -38.4356
            84  C1c C    40.4725  -37.7404
            85  C1b C    39.2211  -38.4356
            86  C1a C    40.4725  -36.3501
            87  C1a C    38.0393  -37.7404
            88  N1b N    42.8361  -37.7404
            89  C5a C    42.8361  -36.3501
            90  O5a O    41.6543  -35.6549
            91  C1c C    44.0875  -35.6549
            92  N1b N    44.0875  -34.2644
            93  C5a C    45.2693  -33.5693
            94  C1b C    45.2693  -32.1789
            95  N1b N    46.4512  -31.4837
            96  C5a C    46.4512  -30.0933
            97  O5a O    45.2693  -29.3982
            98  C1c C    47.7025  -29.3982
            99  C1b C    47.7025  -28.0077
            100 C8y C    46.4512  -27.3125
            101 C8x C    45.2693  -28.0077
            102 C1a C    45.2693  -36.3501
            103 O5a O    46.4512  -34.2644
            104 C8x C    46.4512  -25.9221
            105 C8x C    45.2693  -25.2269
            106 C8x C    44.0875  -25.9221
            107 C8x C    44.0875  -27.3125
            108 O5a O    48.8844  -31.4837
            109 N1b N    48.8844  -30.0933
            110 C5a C    50.0662  -29.3982
            111 O5a O    50.0662  -28.0077
            112 C5a C    50.0662  -32.1789
            113 C1b C    51.3175  -31.4837
            114 C1c C    51.3175  -30.0933
            115 N1a N    50.0662  -33.5693
            116 O5a O    53.6811  -31.4837
            117 C5a C    53.6811  -30.0933
            118 N1b N    52.4993  -29.3982
            119 O5a O    54.9325  -32.1789
            120 C5a C    56.1143  -31.4837
            121 C1b C    56.1143  -30.0933
            122 C1c C    54.9325  -29.3982
            123 O5a O    57.2962  -28.0077
            124 C5a C    56.1143  -27.3125
            125 N1b N    54.9325  -28.0077
            126 C1c C    56.1143  -25.9221
            127 N1a N    57.2962  -32.1789
            128 C1b C    54.8630  -25.2269
            129 O1a O    53.6811  -25.9221
            130 N1b N    57.2962  -25.2269
            131 O1a O    59.7294  -25.2269
            132 C1b C    59.7294  -23.8365
            133 C1c C    58.5476  -23.1414
            134 C5a C    57.2962  -23.8365
            135 O5a O    56.1143  -23.1414
            136 N1b N    58.5476  -21.7509
            137 O5a O    60.9112  -21.7509
            138 C5a C    59.7294  -21.0557
            139 C8x C    62.1626  -21.0557
            140 C8y C    62.1626  -19.6653
            141 C1b C    60.9112  -18.9701
            142 C1c C    59.7294  -19.6653
            143 N1b N    58.5476  -18.9701
            144 O5a O    59.7294  -16.8847
            145 C5a C    58.5476  -17.5798
            146 N5x N    63.4834  -21.5424
            147 C8x C    64.2481  -20.3605
            148 N4x N    63.4834  -19.2482
            149 N1b N    57.2962  -15.4942
            150 C1c C    57.2962  -16.8847
            151 C1c C    56.1143  -13.4086
            152 C5a C    56.1143  -14.7990
            153 O5a O    54.9325  -15.4942
            154 C1a C    54.9325  -16.8847
            155 C1c C    56.1143  -17.5798
            156 C1b C    54.9325  -12.7135
            157 C1a C    56.1143  -18.9701
            158 C1c C    53.6811  -13.4086
            159 C1a C    53.6811  -14.7990
            160 C1a C    52.4993  -12.7135
            161 N1b N    57.2962  -12.7135
            162 C5a C    57.2962  -11.3231
            163 O5a O    56.1143  -10.6279
            164 C8x C    56.1143   -9.2374
            165 C8x C    54.9325   -8.5422
            166 C1c C    58.5476  -10.6279
            167 C1b C    58.5476   -9.2374
            168 C8y C    57.2962   -8.5422
            169 C8x C    57.2962   -7.1518
            170 C8x C    56.1143   -6.4567
            171 C8x C    54.9325   -7.1518
            172 N1b N    59.7294  -11.3231
            173 C5a C    60.9112  -10.6279
            174 O5a O    60.9112   -9.2374
            175 C1c C    62.1626  -11.3231
            176 N1b N    63.3443  -10.6279
            177 C1b C    62.1626  -12.7135
            178 C5a C    60.9112  -13.4086
            179 N1a N    60.9112  -14.7990
            180 O5a O    59.7294  -12.7135
            181 C5a C    64.5262  -11.3231
            182 C1c C    65.7775  -10.6279
            183 O5a O    64.5262  -12.7135
            184 N1b N    65.7775   -9.2374
            185 C5a C    66.9594   -8.5422
            186 O5a O    66.9594   -7.1518
            187 C1c C    68.1413   -9.2374
            188 N1b N    69.3926   -8.5422
            189 C1b C    68.1413  -11.9515
            190 O5a O    70.5744  -10.6279
            191 C5a C    70.5744   -9.2374
            192 C1c C    71.7561   -8.5422
            193 C1b C    71.7561   -7.1518
            194 C1b C    70.5744   -6.4567
            195 C1b C    70.5744   -5.0663
            196 N1b N    69.3926   -4.3711
            197 N1b N    72.9381   -9.2374
            198 C5a C    74.1894   -8.5422
            199 O5a O    74.1894   -7.1518
            200 C2c C    69.3926   -2.9807
            201 N1a N    68.1413   -2.2854
            202 N2a N    70.5744   -2.2854
            203 C1c C    75.3712   -9.2374
            204 C1b C    76.5532   -8.5422
            205 C1b C    77.7349   -9.2374
            206 C5a C    78.9167   -8.5422
            207 N1a N    80.0986   -9.2374
            208 O5a O    78.9167   -7.1518
            209 C1c C    76.6144  -13.6924
            210 C5a C    75.3631  -12.9973
            211 C1c C    77.7963  -12.9973
            212 C1a C    79.0477  -13.6228
            213 O5a O    74.1812  -13.7619
            214 C1c C    77.8659  -17.1684
            215 C1a C    76.6840  -17.8636
            216 C5a C    77.8659  -15.7780
            217 N1b N    76.6144  -15.0827
            218 O5a O    79.0477  -15.0827
            219 C1y C    80.2991  -19.8100
            220 C1x C    81.4809  -19.1150
            221 N1x N    80.3685  -21.2005
            222 O5x O    81.5504  -21.8957
            223 C5x C    81.6198  -23.2861
            224 C1y C    82.8017  -23.9117
            225 N1x N    83.9836  -23.2166
            226 C1a C    82.8712  -25.3021
            227 O5x O    85.2349  -25.3021
            228 C5x C    85.2349  -23.9117
            229 C1y C    86.4168  -23.1471
            230 C5x C    79.1867  -21.9651
            231 C1y C    79.1867  -23.3556
            232 N1x N    80.4380  -23.9813
            233 O5x O    77.9353  -21.2700
            234 C1a C    76.7536  -23.3556
            235 C1c C    78.0048  -24.0508
            236 O1a O    78.0048  -25.4412
            237 N1x N    87.5985  -23.8423
            238 C5x C    88.8500  -23.0775
            239 C1y C    88.7804  -21.6871
            240 N1x N    87.5985  -21.0615
            241 O5x O    90.0317  -23.7726
            242 C1b C    89.9623  -20.9919
            243 C5a C    91.2135  -21.6176
            244 N1a N    92.3955  -20.9225
            245 O5a O    91.2135  -23.0079
            246 C1c C    86.4168  -22.0349
            247 O1a O    84.5392  -21.4092
            248 C1a C    86.6262  -20.5054
            249 O5x O    88.7109  -18.9063
            250 C5x C    87.5290  -19.6710
            251 C5a C    87.4595  -16.8903
            252 N1b N    86.2777  -17.5855
            253 C1y C    86.3472  -18.9758
            254 N1a N    88.6413  -14.7352
            255 C1c C    87.4595  -15.4999
            256 C1b C    86.2082  -14.8047
            257 S3x S    82.7321  -19.7405
            258 S3x S    83.9140  -19.0453
            259 C1x C    85.0958  -19.7405
            260 C1b C    86.2082  -13.4142
            261 C1b C    84.9568  -11.3287
            262 C1b C    84.9568  -12.7191
            263 N1a N    83.7055  -10.7031
            264 O5a O    88.7109  -17.5159
            265 C5a C    79.1172  -19.1844
            266 O5a O    77.9353  -19.8796
            267 N1b N    79.1172  -17.7940
            268 O1a O    77.7963  -11.6068
            269 N1b N    75.3631  -11.6068
            270 C1c C    69.3750  -12.6567
            271 C1a C    69.3832  -14.0719
            272 C1a C    70.5938  -11.9444
            273 C1a C    66.9990  -11.3462
BOND        277
            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 2
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    9  12 1
            13   13  14 1
            14   14  15 2
            15   10  13 1
            16   14  18 1
            17   18  17 1
            18   17  19 1
            19   20  21 2
            20   21  22 1
            21   23  24 2
            22   24  25 1
            23   25  26 1
            24   21  26 1
            25   17  16 1
            26   18  22 1
            27   26  27 1
            28   24  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   33  34 1
            34   34  35 2
            35   34  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   30  33 1
            43   29  43 2
            44   38  44 2
            45   45  46 1
            46   46  47 2
            47   39  45 1
            48   48  46 1
            49   48  49 1
            50   49  50 1
            51   50  51 2
            52   50  52 1
            53   55  56 1
            54   56  57 1
            55   53  57 1
            56   48  53 1
            57   57  58 2
            58   55  59 1
            59   60  61 2
            60   61  62 1
            61   64  61 1
            62   64  65 1
            63   65  66 1
            64   63  67 1
            65   67  68 2
            66   55  54 1
            67   56  62 1
            68   67  69 1
            69   70  71 1
            70   71  72 1
            71   72  74 1
            72   75  76 2
            73   76  73 1
            74   64  63 1
            75   69  77 1
            76   71  78 2
            77   79  80 1
            78   74  80 1
            79   80  81 1
            80   77  82 1
            81   69  70 1
            82   72  73 1
            83   76  83 1
            84   83  84 1
            85   84  85 1
            86   85  87 1
            87   88  89 1
            88   89  90 2
            89   89  91 1
            90   84  86 1
            91   83  88 1
            92   92  93 1
            93   93  94 1
            94   94  95 1
            95   95  96 1
            96   96  97 2
            97   96  98 1
            98   98  99 1
            99   99 100 1
            100 100 101 1
            101  91  92 1
            102  91 102 1
            103  93 103 2
            104 100 104 2
            105 104 105 1
            106 105 106 2
            107 106 107 1
            108 107 101 2
            109 109 110 1
            110 110 111 2
            111 108 112 2
            112 112 113 1
            113 113 114 1
            114 110 114 1
            115 112 115 1
            116 116 117 2
            117 117 118 1
            118  98 109 1
            119 114 118 1
            120 119 120 2
            121 120 121 1
            122 121 122 1
            123 117 122 1
            124 123 124 2
            125 124 125 1
            126 124 126 1
            127 120 127 1
            128 122 125 1
            129 126 128 1
            130 128 129 1
            131 131 132 1
            132 132 133 1
            133 133 134 1
            134 134 130 1
            135 126 130 1
            136 134 135 2
            137 133 136 1
            138 137 138 2
            139 136 138 1
            140 139 140 2
            141 140 141 1
            142 141 142 1
            143 138 142 1
            144 144 145 2
            145 143 145 1
            146 142 143 1
            147 139 146 1
            148 146 147 2
            149 147 148 1
            150 140 148 1
            151 145 150 1
            152 151 152 1
            153 149 152 1
            154 152 153 2
            155 154 155 1
            156 150 155 1
            157 151 156 1
            158 150 149 1
            159 155 157 1
            160 156 158 1
            161 158 159 1
            162 158 160 1
            163 161 162 1
            164 162 163 2
            165 164 165 2
            166 151 161 1
            167 162 166 1
            168 166 167 1
            169 167 168 1
            170 164 168 1
            171 168 169 2
            172 169 170 1
            173 170 171 2
            174 171 165 1
            175 172 173 1
            176 173 174 2
            177 173 175 1
            178 175 177 1
            179 166 172 1
            180 175 176 1
            181 177 178 1
            182 178 179 1
            183 178 180 2
            184 176 181 1
            185 181 182 1
            186 181 183 2
            187 184 185 1
            188 185 186 2
            189 185 187 1
            190 182 184 1
            191 187 189 1
            192 190 191 2
            193 188 191 1
            194 191 192 1
            195 192 193 1
            196 193 194 1
            197 194 195 1
            198 195 196 1
            199 187 188 1
            200 192 197 1
            201 197 198 1
            202 198 199 2
            203 196 200 1
            204 200 201 1
            205 200 202 2
            206 198 203 1
            207 203 204 1
            208 204 205 1
            209 205 206 1
            210 206 207 1
            211 206 208 2
            212 209 210 1
            213 209 211 1
            214 211 212 1
            215 210 213 2
            216 214 215 1
            217 214 216 1
            218 216 217 1
            219 216 218 2
            220 219 220 1
            221 219 221 1
            222 222 223 2
            223 223 224 1
            224 224 225 1
            225 227 228 2
            226 225 228 1
            227 228 229 1
            228 221 230 1
            229 230 231 1
            230 231 232 1
            231 223 232 1
            232 230 233 2
            233 234 235 1
            234 231 235 1
            235 235 236 1
            236 224 226 1
            237 229 237 1
            238 237 238 1
            239 238 239 1
            240 239 240 1
            241 238 241 2
            242 239 242 1
            243 242 243 1
            244 243 244 1
            245 243 245 2
            246 229 246 1
            247 246 247 1
            248 246 248 1
            249 249 250 2
            250 250 240 1
            251 251 252 1
            252 250 253 1
            253 251 255 1
            254 255 256 1
            255 253 252 1
            256 220 257 1
            257 257 258 1
            258 258 259 1
            259 259 253 1
            260 256 260 1
            261 261 262 1
            262 260 262 1
            263 261 263 1
            264 251 264 2
            265 255 254 1
            266 219 265 1
            267 265 266 2
            268 265 267 1
            269 214 267 1
            270 209 217 1
            271 211 268 1
            272 210 269 1
            273 203 269 1
            274 189 270 1
            275 270 271 1
            276 270 272 1
            277 182 273 1


entry: D02914
name: --- - Amlodipine maleate (USAN) - Amvaz (TN)
formula: C20H25ClN2O5. C4H4O4
activity: Anti-anginal; Antihypertensive
remark: Therapeutic category: 2171
kcf:
ATOM        36
            1   C6a C    28.6629  -16.1156
            2   O6a O    29.3546  -17.3137
            3   O6a O    31.2223  -17.3137
            4   C6a C    31.9140  -16.1156
            5   C2b C    31.2223  -14.9175
            6   C2b C    29.3546  -14.9175
            7   O6a O    33.2975  -16.1156
            8   O6a O    27.2794  -16.1156
            9   C1y C    21.0168  -13.2762
            10  C2y C    22.1998  -12.5803
            11  C2y C    19.8339  -12.5803
            12  C8y C    21.0168  -15.6421
            13  C2y C    22.1998  -11.1886
            14  C7a C    23.3828  -13.2762
            15  C2y C    19.8339  -11.1886
            16  C7a C    18.6509  -13.2066
            17  C8y C    22.1998  -16.3380
            18  C8x C    19.8339  -16.3380
            19  N1x N    21.0168  -10.4927
            20  C1b C    23.3828  -10.4927
            21  O7a O    24.5658  -12.5803
            22  O7a O    23.3828  -14.5983
            23  C1a C    18.6509  -10.4927
            24  O7a O    17.4679  -12.5803
            25  O7a O    18.6509  -14.5983
            26  C8x C    22.1998  -17.6601
            27  X   Cl   23.3828  -15.6421
            28  C8x C    19.8339  -17.6601
            29  O2a O    24.5658  -11.1886
            30  C1b C    25.7487  -13.2762
            31  C1a C    16.2849  -13.2066
            32  C8x C    21.0168  -18.3560
            33  C1b C    25.7487  -10.4927
            34  C1a C    26.9317  -12.5803
            35  C1b C    26.9317  -11.1886
            36  N1a N    28.1147  -10.4927
BOND        36
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     1   6 1
            6     4   7 2
            7     1   8 1
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11   10  13 2
            12   10  14 1
            13   11  15 2
            14   11  16 1
            15   12  17 1
            16   12  18 2
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   14  22 2
            21   15  23 1
            22   16  24 1
            23   16  25 2
            24   17  26 2
            25   17  27 1
            26   18  28 1
            27   20  29 1
            28   21  30 1
            29   24  31 1
            30   26  32 1
            31   29  33 1
            32   30  34 1
            33   33  35 1
            34   35  36 1
            35   15  19 1
            36   28  32 2


entry: D02919
name: --- - Ammonium carbonate (NF)
formula: HCO3. 2NH4. CH2NO2
activity: Pharmaceutic aid [source of ammonia]
comment: Mixture of Ammonium carbonate and Ammonium carbomate
kcf:
ATOM        10
            1   O6a O    13.0900  -10.5000
            2   C6a C    14.3024   -9.8000
            3   O0  O    15.5149  -10.5000 #-
            4   O6a O    14.3024   -8.4002
            5   N0  N    17.2200  -10.5700 #+
            6   N1a N    22.3300  -10.4300
            7   C6a C    23.5200   -9.7300
            8   O0  O    24.7800  -10.4300 #-
            9   O6a O    23.5200   -8.3300
            10  N0  N    26.4600  -10.5000 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     7   8 1
            6     7   9 2


entry: D02920
name: --- - Ammonium lactate (USAN) - Lac-Hydrin (TN)
formula: C3H5O3. NH4
activity: Antipruritic [topical]
kcf:
ATOM        7
            1   C1c C     9.6039  -15.2081
            2   C6a C    10.7969  -14.5765
            3   C1a C     9.6039  -16.6116
            4   O1a O     8.3407  -14.5063
            5   O6a O    10.7969  -13.1730
            6   O0  O    11.9898  -15.2783 #-
            7   N0  N    14.4333  -15.2125 #+
BOND        5
            1     2   6 1
            2     1   2 1
            3     1   3 1
            4     1   4 1
            5     2   5 2


entry: D02921
name: --- - Ammonium phosphate (NF)
formula: HPO4. 2NH4
activity: Pharmaceutic aid
kcf:
ATOM        7
            1   P1b P    21.8358  -17.9162
            2   O3b O    21.8358  -16.5166
            3   O0  O    21.8358  -19.3158 #-
            4   O0  O    23.3053  -17.9162 #-
            5   O1c O    20.5062  -17.9162
            6   N0  N    26.5998  -17.9199 #+
            7   N0  N    26.5998  -17.9199 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D02922
name: --- - Amodiaquine (USAN)
formula: C20H22ClN3O
activity: Antiprotzoal
remark: Same as: C07626 Therapeutic category: 6419
kcf:
ATOM        25
            1   C8y C    18.4219  -17.2995
            2   C8y C    19.6826  -16.5991
            3   C8y C    17.2312  -16.5991
            4   C8x C    18.4219  -18.7003
            5   N1b N    20.8733  -17.2995
            6   C8x C    19.6826  -15.1983
            7   C8x C    16.0406  -17.2995
            8   N5x N    17.2312  -15.1983
            9   C8x C    17.2312  -19.4007
            10  C8y C    22.0640  -16.5991
            11  C8x C    18.4219  -14.4979
            12  C8y C    16.0406  -18.7003
            13  C8x C    23.2546  -17.2995
            14  C8x C    22.0640  -15.1983
            15  X   Cl   14.7799  -19.4007
            16  C8y C    24.5154  -16.5991
            17  C8x C    23.2546  -14.4979
            18  C1b C    25.7060  -17.2995
            19  C8y C    24.5154  -15.1983
            20  N1c N    26.8967  -16.5991
            21  O1a O    25.7060  -14.4979
            22  C1b C    28.1574  -17.2995
            23  C1b C    26.8967  -15.1983
            24  C1a C    29.3481  -16.5991
            25  C1a C    28.0874  -14.4979
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2


entry: D02923
name: --- - Amorolfine (USAN) - Loceryl (TN)
formula: C21H35NO
activity: Antimycotic
remark: Therapeutic category: 2659
kcf:
ATOM        23
            1   C8y C    17.8290  -17.2793
            2   C8x C    17.8290  -18.6727
            3   C8x C    19.0830  -19.3695
            4   C8y C    20.2674  -18.6727
            5   C8x C    20.2674  -17.2793
            6   C8x C    19.0830  -16.5827
            7   C1b C    21.4518  -19.3695
            8   C1c C    22.6360  -18.6727
            9   C1b C    23.8901  -19.3695
            10  N1y N    25.0744  -18.6727
            11  C1x C    26.2588  -19.3695
            12  C1y C    27.5131  -18.6727
            13  C1a C    22.6360  -17.2793
            14  C1x C    25.0744  -17.2793
            15  C1y C    26.2588  -16.5827
            16  O2x O    27.5129  -17.2793
            17  C1d C    16.6446  -16.5827
            18  C1b C    16.6446  -15.1893
            19  C1a C    15.3906  -17.2793
            20  C1a C    17.6199  -15.6073
            21  C1a C    15.3906  -14.4926
            22  C1a C    26.2411  -15.1647
            23  C1a C    28.7168  -19.4018
BOND        24
            1     4   5 1
            2    11  12 1
            3     5   6 2
            4     6   1 1
            5     8  13 1
            6    10  14 1
            7     4   7 1
            8    14  15 1
            9    12  16 1
            10    7   8 1
            11   15  16 1
            12    1   2 2
            13    1  17 1
            14    8   9 1
            15   17  18 1
            16    2   3 1
            17   17  19 1
            18    9  10 1
            19   17  20 1
            20    3   4 2
            21   18  21 1
            22   10  11 1
            23   15  22 1 #Down
            24   12  23 1 #Down


entry: D02924
name: --- - Amotosalen hydrochloride (USAN)
formula: C17H19NO4. HCl
activity:
Photochemical trearment [light-activated psoralen derivative intended for use in the inactivation of viruses, bacteria, and leukocytes in platelet concentrates and fresh frozen plasma in blood bank settings]

kcf:
ATOM        23
            1   C8y C    24.8337  -20.5136
            2   C8y C    24.8337  -19.1039
            3   C8x C    26.0319  -18.3990
            4   C8y C    27.3006  -19.1039
            5   C8y C    27.3006  -20.5136
            6   C8y C    26.0319  -21.2184
            7   C8y C    28.4988  -18.3990
            8   C8x C    29.6971  -19.1039
            9   C8y C    29.6971  -20.5136
            10  O7x O    28.4988  -21.2184
            11  O7x O    30.9658  -21.2184
            12  C1a C    28.4988  -16.9893
            13  O2x O    23.4944  -20.8660
            14  C8y C    22.7192  -19.6678
            15  C8y C    23.6354  -18.6106
            16  C1a C    21.3094  -19.6678
            17  C1a C    26.0145  -22.6083
            18  C1b C    23.3143  -17.2591
            19  O2a O    21.9143  -17.2591
            20  C1b C    21.2264  -16.0683
            21  C1b C    19.8104  -16.0682
            22  N1a N    19.1240  -14.8796
            23  X   Cl   34.7719  -19.5268
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 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15   2 1
            18   14  16 1
            19    6  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1


entry: D02925
name: --- - Amoxicillin sodium (USAN)
formula: C16H18N3O5S. Na
activity: Antibiotic
remark: Therapeutic category: 6131
kcf:
ATOM        26
            1   C1y C    25.9451  -14.8660
            2   C5x C    25.9451  -16.2704
            3   N1y N    27.3495  -16.2704
            4   C1y C    27.3495  -14.8660
            5   C1y C    28.6836  -16.6916
            6   C1z C    29.5261  -15.5681
            7   S2x S    28.6836  -14.4446
            8   C1a C    30.5093  -16.5512
            9   C1a C    30.5093  -14.5850
            10  C6a C    29.1751  -18.0257
            11  O0  O    30.5794  -18.0257 #-
            12  O6a O    28.3324  -19.1492
            13  N1b N    24.7514  -14.1638
            14  C5a C    23.5577  -14.8660
            15  O5x O    24.7514  -16.9725
            16  O5a O    23.5577  -16.2704
            17  C1c C    22.3386  -14.1687
            18  C8y C    21.1466  -14.8637
            19  N1a N    22.3386  -12.7679
            20  C8x C    19.9334  -14.1633
            21  C8x C    18.7203  -14.8637
            22  C8y C    18.7203  -16.2645
            23  C8x C    19.9334  -16.9649
            24  C8x C    21.1466  -16.2645
            25  O1a O    17.4981  -16.9703
            26  Z   Na   32.2700  -18.1300 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1


entry: D02926
name: --- - Amphecloral (USAN)
formula: C11H12Cl3N
activity: Anorexic
kcf:
ATOM        15
            1   C8y C    25.4100  -16.1000
            2   C1b C    24.2200  -15.4000
            3   C8x C    25.4100  -17.5000
            4   C8x C    26.6700  -15.4000
            5   C1c C    23.0300  -16.1000
            6   C8x C    26.6700  -18.2000
            7   C8x C    27.8600  -16.1000
            8   C1a C    23.0300  -17.5000
            9   N2b N    21.7700  -15.4000
            10  C8x C    27.8600  -17.5000
            11  C2b C    20.5576  -16.1000
            12  C1d C    19.3451  -15.4000
            13  X   Cl   18.1327  -16.1000
            14  X   Cl   19.3451  -14.0000
            15  X   Cl   19.3451  -16.8000
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1


entry: D02927
name: --- - Amphomycin (USAN)
formula: C58H91N13O20
activity: Antibacterial
kcf:
ATOM        91
            1   C5x C    33.1100   -8.6800
            2   N1x N    31.7100   -9.1000
            3   C1y C    34.3000   -9.4500
            4   C5x C    33.3900  -11.7600
            5   N1y N    34.3000  -10.8500
            6   C1a C    29.8900  -10.3600
            7   C1y C    31.2900  -10.3600
            8   N1y N    27.8600  -14.4200
            9   C1x C    27.8600  -15.8200
            10  C1a C    26.6700  -16.5200
            11  C1c C    25.4100  -15.8200
            12  C1c C    25.4100  -14.4200
            13  C5a C    26.6700  -13.7200
            14  C1a C    24.2200  -16.5200
            15  C5a C    23.0300  -14.4200
            16  N1b N    24.2200  -13.7200
            17  O5a O    26.6700  -12.3200
            18  C1y C    29.1900  -14.0000
            19  C1x C    29.9600  -15.1900
            20  C1x C    29.1200  -16.2400
            21  C5a C    29.8900  -12.8100
            22  N1b N    31.2900  -12.8100
            23  O5a O    29.1900  -11.5500
            24  C1y C    31.9900  -11.5500
            25  O5x O    33.7400  -13.1600
            26  C1x C    35.4900   -8.7500
            27  C1x C    36.6800   -9.3800
            28  C1x C    36.6800  -10.8500
            29  C1x C    35.4900  -11.5500
            30  O5x O    33.3900   -7.2800
            31  C1c C    21.8400  -13.7200
            32  C1c C    21.8400  -12.3200
            33  C1a C    23.0300  -11.6200
            34  N1b N    20.5800  -14.4200
            35  N1a N    20.5800  -11.6200
            36  O5a O    23.0300  -15.8200
            37  O5a O    21.8400  -16.5200
            38  C5a C    20.5800  -15.8200
            39  N1b N    19.3900  -18.7600
            40  C1b C    19.3900  -16.5200
            41  C1b C    19.3900  -21.5600
            42  C1c C    20.5800  -20.8600
            43  C5a C    20.5800  -19.4600
            44  C6a C    19.3900  -22.9600
            45  O6a O    20.5800  -23.6600
            46  N1b N    21.7700  -21.5600
            47  O6a O    18.1300  -23.6600
            48  C5a C    23.0300  -20.8600
            49  O5a O    23.0300  -19.4600
            50  O5a O    21.7700  -18.7600
            51  C1b C    24.2200  -21.5600
            52  O5a O    26.6700  -23.0300
            53  C5a C    26.6700  -21.6300
            54  N1b N    25.4100  -20.9300
            55  C1c C    27.8600  -20.9300
            56  C1b C    27.8600  -19.5300
            57  O5a O    27.8600  -23.7300
            58  C5a C    29.0500  -23.0300
            59  N1b N    29.0500  -21.6300
            60  O6a O    30.3100  -19.5300
            61  C6a C    29.0500  -18.8300
            62  O6a O    29.0500  -17.4300
            63  C1c C    30.3100  -23.7300
            64  N1c N    31.5000  -23.0300
            65  C1a C    31.5000  -21.6300
            66  O6a O    27.9300  -25.1300
            67  C6a C    29.1200  -25.8300
            68  C1b C    30.3100  -25.1300
            69  O6a O    29.1200  -27.2300
            70  O5a O    32.6900  -25.1300
            71  C5a C    32.6900  -23.7300
            72  O5a O    33.8800  -25.8300
            73  C5a C    35.1400  -25.1300
            74  N1b N    35.1400  -23.7300
            75  C1c C    33.9500  -23.0300
            76  O6a O    36.3300  -21.6300
            77  C6a C    35.1400  -20.9300
            78  C1b C    33.9500  -21.6300
            79  O6a O    35.1400  -19.5300
            80  C1b C    36.3300  -25.8300
            81  C2b C    37.5200  -25.1300
            82  C2b C    38.7800  -25.8300
            83  C1b C    39.9700  -25.1300
            84  C1b C    41.1600  -25.8300
            85  C1b C    42.4200  -25.1300
            86  C1b C    43.6100  -25.8300
            87  C1b C    44.8000  -25.1300
            88  C1c C    46.0600  -25.8300
            89  C1b C    47.2500  -25.1300
            90  C1a C    48.4400  -25.8300
            91  C1a C    46.0600  -27.2300
BOND        93
            1     1   3 1
            2     1   2 1
            3     4   5 1
            4     6   7 1
            5     8   9 1
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9     8  13 1
            10   11  14 1
            11   15  16 1
            12   12  16 1
            13   13  17 2
            14    8  18 1
            15   18  19 1
            16   19  20 1
            17   20   9 1
            18   18  21 1
            19   21  22 1
            20   21  23 2
            21   24  22 1
            22    7  24 1
            23    2   7 1
            24    4  24 1
            25    4  25 2
            26    3  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29   5 1
            31    3   5 1
            32    1  30 2
            33   15  31 1
            34   31  32 1
            35   32  33 1
            36   31  34 1
            37   32  35 1
            38   15  36 2
            39   37  38 2
            40   38  34 1
            41   39  40 1
            42   38  40 1
            43   41  42 1
            44   42  43 1
            45   39  43 1
            46   41  44 1
            47   44  45 2
            48   42  46 1
            49   44  47 1
            50   46  48 1
            51   48  49 2
            52   43  50 2
            53   48  51 1
            54   52  53 2
            55   53  54 1
            56   51  54 1
            57   53  55 1
            58   55  56 1
            59   57  58 2
            60   58  59 1
            61   55  59 1
            62   60  61 2
            63   56  61 1
            64   61  62 1
            65   58  63 1
            66   63  64 1
            67   64  65 1
            68   66  67 2
            69   67  68 1
            70   63  68 1
            71   67  69 1
            72   70  71 2
            73   64  71 1
            74   72  73 2
            75   73  74 1
            76   74  75 1
            77   71  75 1
            78   76  77 2
            79   77  78 1
            80   75  78 1
            81   77  79 1
            82   73  80 1
            83   80  81 1
            84   81  82 2
            85   82  83 1
            86   83  84 1
            87   84  85 1
            88   85  86 1
            89   86  87 1
            90   87  88 1
            91   88  89 1
            92   89  90 1
            93   88  91 1


entry: D02928
name: --- - Amprolium (USP) - Amprovine (TN)
formula: C14H19N4. Cl. HCl
activity: Coccidiostat [for poultry]
kcf:
ATOM        20
            1   C8y C    27.6424  -17.9097
            2   C8x C    26.4311  -18.6091
            3   C8x C    26.4311  -20.0078
            4   C8x C    27.6424  -20.7072
            5   C8x C    28.8537  -20.0078
            6   N5y N    28.8537  -18.6091 #+
            7   C8x C    31.2764  -20.0078
            8   C8y C    31.2764  -18.6091
            9   C1b C    30.0651  -17.9097
            10  N5x N    32.4877  -20.7072
            11  C8y C    33.6991  -20.0078
            12  N5x N    33.6991  -18.6091
            13  C8y C    32.4877  -17.9097
            14  C1a C    27.6424  -16.5110
            15  N1a N    32.4877  -16.5110
            16  C1b C    34.9382  -20.7072
            17  C1b C    36.1496  -20.0078
            18  C1a C    37.3609  -20.7072
            19  X   Cl   29.0298  -15.8101 #-
            20  X   Cl   41.0900  -19.3200
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     7   8 2
            8     8   9 1
            9     6   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   13  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1


entry: D02929
name: --- - Ampyzine sulfate (USAN)
formula: C6H9N3. H2SO4
activity: Stimulant [central]
kcf:
ATOM        14
            1   C8x C    18.1539  -12.0340
            2   C8x C    16.9512  -12.7532
            3   N5x N    16.9728  -14.1544
            4   C8x C    18.1970  -14.8364
            5   C8y C    19.3997  -14.1172
            6   N5x N    19.3782  -12.7159
            7   C1a C    20.6454  -16.2003
            8   N1c N    20.6240  -14.7992
            9   C1a C    21.8267  -14.0800
            10  S4a S    26.9178  -14.5697
            11  O1d O    28.3143  -14.5697
            12  O1d O    25.5214  -14.5394
            13  O3c O    26.9806  -15.9662
            14  O3c O    26.9213  -13.1731
BOND        13
            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     7   8 1
            8     5   8 1
            9     8   9 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   10  14 2


entry: D02930
name: --- - Amquinate (USAN)
formula: C18H24N2O3
activity: Antimalarial
remark: Therapeutic category: 6419
kcf:
ATOM        23
            1   C8y C    18.2700   -5.1100
            2   C8y C    18.2700   -6.5100
            3   C8x C    19.4824   -7.2100
            4   C8y C    20.6949   -6.5100
            5   C8y C    20.6949   -5.1100
            6   C8x C    19.4824   -4.4100
            7   C8y C    21.9073   -7.2100
            8   C8y C    23.1197   -6.5100
            9   C8x C    23.1197   -5.1100
            10  N5x N    21.9073   -4.4100
            11  N1c N    17.0576   -4.4100
            12  C1b C    15.8451   -5.1100
            13  C1b C    15.8451   -6.5100
            14  C1b C    17.0576   -7.2100
            15  C1a C    14.6327   -4.4100
            16  C1a C    14.6327   -7.2100
            17  C7a C    24.3322   -7.2100
            18  O7a O    25.5446   -6.5100
            19  C1b C    17.0576   -3.0102
            20  C1a C    15.8620   -2.3198
            21  O1a O    21.9073   -8.6100
            22  O7a O    24.3322   -8.6097
            23  C1a C    26.7611   -7.2123
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 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16   12  15 1
            17   13  16 1
            18    8  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 1
            22    7  21 1
            23   17  22 2
            24   18  23 1


entry: D02931
name: --- - Amylene hydrate (NF)
formula: C5H12O
activity: Pharmaceutic aid [solvent]
kcf:
ATOM        6
            1   C1b C     9.1299  -13.5270
            2   C1d C     7.9323  -12.8327
            3   C1a C    10.3336  -12.8327
            4   C1a C     6.7286  -13.5270
            5   C1a C     7.9323  -11.4506
            6   O1a O     7.9323  -14.2327
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1


entry: D02932
name: --- - Anagestone acetate (USAN) - Anatropin (TN)
formula: C24H36O3
activity: Progestin
kcf:
ATOM        27
            1   C1x C     7.5600  -10.1500
            2   C1x C     7.5600  -11.5500
            3   C2x C     8.7724  -12.2500
            4   C2y C     9.9849  -11.5500
            5   C1z C     9.9849  -10.1500
            6   C1x C     8.7724   -9.4500
            7   C1y C    11.1973  -12.2500
            8   C1x C    12.4097  -11.5500
            9   C1y C    12.4097  -10.1500
            10  C1y C    11.1973   -9.4500
            11  C1y C    13.6222   -9.4500
            12  C1z C    13.6222   -8.0500
            13  C1x C    12.4097   -7.3500
            14  C1x C    11.1973   -8.0500
            15  C1x C    16.0470   -9.4500
            16  C1x C    16.0470   -8.0500
            17  C1z C    14.8346   -7.3500
            18  C1a C    11.1973  -13.6500
            19  O7a O    16.0470   -6.6500
            20  C1a C     9.9849   -8.7500
            21  C1a C    13.6222   -6.6500
            22  C5a C    14.8346   -5.9500
            23  O5a O    16.0511   -5.2477
            24  C1a C    13.6262   -5.2523
            25  C7a C    17.2466   -7.3427
            26  C1a C    18.4359   -6.6560
            27  O7a O    17.2467   -8.7497
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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    7  18 1 #Down
            22   17  19 1 #Down
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   19  25 1
            29   25  26 1
            30   25  27 2


entry: D02933
name: --- - Anagrelide hydrochloride (USAN) - Agrylin (TN)
formula: C10H7Cl2N3O. HCl
activity: Antithrombotic
remark: Therapeutic category: 3399
kcf:
ATOM        17
            1   N1y N     9.8700   -6.3000
            2   C2y C     9.8700   -7.7000
            3   N2x N     8.6800   -8.4000
            4   C8y C     7.4200   -7.7000
            5   C8y C     7.4200   -6.3000
            6   C1x C     8.6100   -5.6000
            7   C8y C     6.2076   -5.6000
            8   C8y C     4.9951   -6.3000
            9   C8x C     4.9951   -7.7000
            10  C8x C     6.2076   -8.4000
            11  X   Cl    6.2076   -4.2000
            12  X   Cl    3.7827   -5.6000
            13  N1x N    11.2015   -8.1326
            14  C5x C    12.0244   -7.0000
            15  C1x C    11.2015   -5.8674
            16  O5x O    13.4244   -7.0000
            17  X   Cl   16.7300   -7.9800
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 1
            6     1   2 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   4 1
            12    7  11 1
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   14  16 2


entry: D02936
name: --- - Anazolene sodium (USAN)
formula: C27H18N3O9S3. 3Na
activity: Diagnostic aid [blood volume and cardiac output determination]
remark: Therapeutic category: 7290
kcf:
ATOM        45
            1   C8y C    20.8473  -15.1508
            2   C8y C    20.8473  -16.4833
            3   C8y C    22.0396  -17.1847
            4   C8y C    23.2318  -16.4833
            5   C8x C    23.2318  -15.1508
            6   C8x C    22.0396  -14.4494
            7   C8y C    19.5849  -17.1847
            8   C8x C    19.5849  -18.5873
            9   C8x C    20.8473  -19.2887
            10  C8x C    22.0396  -18.5873
            11  N2b N    24.4942  -17.2548
            12  N2b N    24.4942  -18.5873
            13  C8y C    25.6865  -19.2887
            14  C8y C    25.6865  -20.6914
            15  C8y C    26.8788  -21.3927
            16  C8x C    28.0711  -20.6914
            17  C8y C    28.0711  -19.2887
            18  C8x C    26.8788  -18.5873
            19  C8y C    24.4241  -21.3927
            20  C8x C    24.4241  -22.7954
            21  C8y C    25.6865  -23.4967
            22  C8x C    26.8788  -22.7954
            23  N1b N    19.6297  -14.4544
            24  C8y C    19.6238  -13.0471
            25  C8x C    20.8588  -12.3268
            26  C8x C    20.8527  -10.9242
            27  C8x C    19.6349  -10.2282
            28  C8x C    18.3998  -10.9485
            29  C8x C    18.4060  -12.3511
            30  S4a S    18.3760  -16.4733
            31  C1a C    23.2152  -20.6813
            32  S4a S    25.7037  -24.8993
            33  O0  O    25.7037  -26.3020 #-
            34  O0  O    17.1611  -15.7720 #-
            35  O3c O    19.0821  -15.2618
            36  O3c O    17.6695  -17.6853
            37  O3c O    27.0892  -24.8908
            38  O3c O    24.2838  -24.9080
            39  S4a S    29.2887  -18.5922
            40  O0  O    30.5034  -17.8909 #-
            41  O3c O    29.9788  -19.7938
            42  O3c O    28.5816  -17.3615
            43  Z   Na   13.7638  -17.2548 #+
            44  Z   Na   25.6865  -28.0554 #+
            45  Z   Na   32.4895  -17.6055 #+
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     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 2
            14   12  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   14  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   15  22 1
            26    1  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34    7  30 1
            35   19  31 1
            36   21  32 1
            37   32  33 1
            38   30  34 1
            39   30  35 2
            40   30  36 2
            41   32  37 2
            42   32  38 2
            43   17  39 1
            44   39  40 1
            45   39  41 2
            46   39  42 2


entry: D02939
name: --- - Angiotensin amide (USAN)
formula: C49H70N14O11
activity: Vasoconstrictor
kcf:
ATOM        74
            1   C1y C    37.8890  -24.1549
            2   N1y N    36.5455  -24.1549
            3   C1x C    36.1305  -25.4326
            4   C1x C    37.2173  -26.2223
            5   C1x C    38.3043  -25.4326
            6   C5a C    39.0525  -23.4832
            7   N1b N    40.2160  -24.1549
            8   C1c C    41.3794  -23.4832
            9   C1b C    42.5429  -24.1549
            10  O5a O    39.0525  -22.1398
            11  C6a C    41.3794  -22.1398
            12  O6a O    42.5449  -21.4669
            13  O6a O    40.2179  -21.4692
            14  C8y C    43.7089  -23.4817
            15  C8x C    44.8743  -24.1546
            16  C8x C    46.0378  -23.4829
            17  C8x C    46.0378  -22.1394
            18  C8x C    44.8724  -21.4665
            19  C8x C    43.7089  -22.1383
            20  C5a C    35.3821  -23.4832
            21  C1c C    34.2187  -24.1549
            22  N1b N    33.0553  -23.4832
            23  C5a C    31.8918  -24.1549
            24  C1c C    30.7283  -23.4832
            25  N1b N    29.5650  -24.1549
            26  C5a C    28.4014  -23.4832
            27  O5a O    35.3821  -22.1398
            28  C1b C    34.2187  -27.5580
            29  C8y C    35.3857  -28.2317
            30  C8x C    35.5264  -29.5702
            31  N5x N    36.8427  -29.8501
            32  C8x C    37.5157  -28.6846
            33  N4x N    36.6151  -27.6845
            34  O5a O    31.8918  -25.5018
            35  C1c C    30.7283  -21.4590
            36  C1a C    31.8934  -20.7863
            37  C1a C    29.5658  -20.7878
            38  C1c C    27.2056  -24.1738
            39  O5a O    28.4013  -22.1254
            40  N1b N    26.0205  -23.4898
            41  C5a C    24.8416  -24.1683
            42  C1c C    23.6621  -23.4873
            43  N1b N    22.4826  -24.1683
            44  C5a C    21.3031  -23.4873
            45  C1c C    20.1235  -24.1683
            46  N1b N    18.9440  -23.4873
            47  C5a C    17.7645  -24.1683
            48  O5a O    24.8407  -25.5302
            49  C1c C    23.6621  -21.5786
            50  C1a C    22.4813  -20.8968
            51  C1a C    24.8403  -20.8984
            52  O5a O    21.3031  -22.1253
            53  C1c C    16.5829  -23.4861
            54  O5a O    17.7645  -25.5334
            55  C1b C    15.3992  -24.1696
            56  N1a N    16.5829  -22.1275
            57  C5a C    14.2200  -23.4888
            58  N1a N    13.0386  -24.1709
            59  O5a O    14.2201  -22.1275
            60  C1b C    20.1236  -25.5334
            61  C1b C    21.3022  -26.2138
            62  C1b C    21.3020  -27.5781
            63  N1b N    22.4810  -28.2607
            64  C2c C    22.4794  -29.6231
            65  N1a N    23.6585  -30.3057
            66  N2a N    21.3030  -30.3004
            67  C1b C    27.2057  -25.8760
            68  C8y C    28.3871  -26.5579
            69  C8x C    28.3872  -27.9197
            70  C8x C    29.5671  -28.6008
            71  C8y C    30.7470  -27.9195
            72  C8x C    30.7468  -26.5577
            73  C8x C    29.5668  -25.8766
            74  O1a O    31.9442  -28.6108
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 2
            11    8  11 1
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    2  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   20  27 2
            29   21  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   29  33 1
            36   23  34 2
            37   24  35 1
            38   35  36 1
            39   35  37 1
            40   26  38 1
            41   26  39 2
            42   38  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   45  44 1
            48   45  46 1
            49   46  47 1
            50   41  48 2
            51   42  49 1
            52   49  50 1
            53   49  51 1
            54   44  52 2
            55   47  53 1
            56   47  54 2
            57   53  55 1
            58   53  56 1
            59   55  57 1
            60   57  58 1
            61   57  59 2
            62   45  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   38  67 1
            70   67  68 1
            71   68  69 2
            72   69  70 1
            73   70  71 2
            74   71  72 1
            75   72  73 2
            76   68  73 1
            77   71  74 1


entry: D02940
name: --- - Anidoxime (USAN)
formula: C21H27N3O3
activity: Analgesic
kcf:
ATOM        27
            1   C8x C    19.0519  -12.2453
            2   C8y C    19.0519  -13.6498
            3   C8x C    20.2682  -14.3520
            4   C8x C    21.4846  -13.6498
            5   C8y C    21.4846  -12.2453
            6   C8x C    20.2682  -11.5430
            7   N1b N    22.7197  -11.5320
            8   O2a O    17.8356  -14.3520
            9   C7a C    23.9288  -12.2299
            10  O7a O    25.1149  -11.5449
            11  N2b N    26.3127  -12.2364
            12  C1a C    16.6232  -13.6520
            13  O7a O    23.9288  -13.6299
            14  C1b C    28.7376  -12.2364
            15  C2c C    27.5251  -11.5364
            16  C8y C    27.5251  -10.1364
            17  C8x C    28.7376   -9.4364
            18  C8x C    28.7376   -8.0364
            19  C8x C    27.5251   -7.3364
            20  C8x C    26.3127   -8.0364
            21  C8x C    26.3127   -9.4364
            22  C1b C    31.1624  -13.6364
            23  N1c N    31.1624  -12.2364
            24  C1b C    29.9500  -11.5364
            25  C1a C    32.3749  -14.3364
            26  C1a C    33.5873  -12.2364
            27  C1b C    32.3749  -11.5364
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     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13    9  13 2
            14   14  15 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   22  23 1
            24   23  24 1
            25   14  24 1
            26   22  25 1
            27   26  27 1
            28   23  27 1


entry: D02941
name: --- - Anileridine (USP)
formula: C22H28N2O2
activity: Analgesic [narcotic]
remark: Therapeutic category: 8211
kcf:
ATOM        26
            1   C8x C    21.6659  -15.7746
            2   C8y C    21.6659  -17.1770
            3   C8x C    22.8804  -17.8782
            4   C8x C    24.0950  -17.1770
            5   C8x C    24.0950  -15.7746
            6   C8x C    22.8804  -15.0734
            7   C1z C    20.4515  -17.8782
            8   C1x C    19.2540  -17.1866
            9   C1x C    18.0394  -17.8877
            10  N1y N    18.0392  -19.2901
            11  C1x C    19.2367  -19.9817
            12  C1x C    20.4513  -19.2806
            13  C1b C    16.8143  -19.9972
            14  C7a C    21.1527  -19.0927
            15  O7a O    22.5773  -19.0931
            16  O7a O    20.4668  -20.2806
            17  C1b C    23.2684  -20.2906
            18  C1a C    24.6808  -20.2911
            19  C1b C    15.6013  -19.2968
            20  C8y C    14.3854  -19.9986
            21  C8x C    13.2083  -19.3188
            22  C8x C    11.9958  -20.0187
            23  C8y C    11.9957  -21.4187
            24  C8x C    13.1728  -22.0985
            25  C8x C    14.3853  -21.3986
            26  N1a N    10.7635  -22.1302
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     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    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   13  19 1
            21   19  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
            28   23  26 1


entry: D02942
name: --- - Anileridine hydrochloride (USP) - Leritine (TN)
formula: C22H28N2O2. 2HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 8211
kcf:
ATOM        28
            1   X   Cl   32.3482  -18.2320
            2   C8x C    23.8656  -14.5362
            3   C8y C    23.8656  -15.9406
            4   C8x C    25.0818  -16.6427
            5   C8x C    26.2980  -15.9406
            6   C8x C    26.2980  -14.5362
            7   C8x C    25.0818  -13.8341
            8   C1z C    22.6495  -16.6427
            9   C1x C    21.4504  -15.9502
            10  C1x C    20.2341  -16.6522
            11  N1y N    20.2339  -18.0566
            12  C1x C    21.4331  -18.7491
            13  C1x C    22.6493  -18.0470
            14  C1b C    19.0074  -18.7646
            15  C7a C    23.3517  -17.8589
            16  O7a O    24.7783  -17.8593
            17  O7a O    22.6649  -19.0484
            18  C1b C    25.4703  -19.0584
            19  C1a C    26.8846  -19.0589
            20  C1b C    17.7927  -18.0633
            21  C8y C    16.5751  -18.7660
            22  C8x C    15.3964  -18.0853
            23  C8x C    14.1822  -18.7862
            24  C8y C    14.1821  -20.1881
            25  C8x C    15.3609  -20.8688
            26  C8x C    16.5750  -20.1679
            27  N1a N    12.9483  -20.9005
            28  X   Cl   32.3482  -18.2320
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14   11  14 1
            15    8  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  27 1


entry: D02943
name: --- - Anilopam hydrochloride (USAN)
formula: C20H26N2O. 2HCl
activity: Analgesic
kcf:
ATOM        25
            1   C1x C     9.0300  -18.0600
            2   C8y C     8.1900  -16.9400
            3   C8y C     8.5400  -15.6100
            4   C1x C     9.8000  -14.9800
            5   C1y C    10.4300  -18.0600
            6   C1x C    10.9900  -15.6100
            7   N1y N    11.2700  -17.0100
            8   C1a C    10.9900  -19.3200
            9   C8x C     7.5600  -14.6300
            10  C8y C     6.1600  -14.9800
            11  C8x C     5.8100  -16.3100
            12  C8x C     6.8600  -17.2900
            13  O2a O     5.1762  -13.9840
            14  C1a C     3.8214  -14.3380
            15  C1b C    12.6303  -17.3410
            16  C1b C    13.5730  -16.3534
            17  C8y C    14.9459  -16.6870
            18  C8x C    15.3356  -18.0141
            19  C8x C    16.6961  -18.3442
            20  C8y C    17.6623  -17.3309
            21  C8x C    17.2726  -16.0038
            22  C8x C    15.9121  -15.6737
            23  N1a N    19.0080  -17.6578
            24  X   Cl   16.8000  -14.2800
            25  X   Cl   16.8000  -14.2800
BOND        25
            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     5   8 1
            9     3   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    2  12 2
            14   10  13 1
            15   13  14 1
            16    7  15 1
            17   15  16 1
            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   20  23 1


entry: D02944
name: --- - Anirolac (USAN)
formula: C16H15NO4
activity: Anti-inflammatory; Analgesic
kcf:
ATOM        21
            1   C8y C    24.8035  -17.4234
            2   C5a C    26.0109  -18.1205
            3   C8y C    27.2184  -17.4234
            4   C8x C    27.2184  -16.0292
            5   C8x C    24.8035  -16.0292
            6   O5a O    26.0109  -19.5148
            7   N4y N    28.5444  -17.8542
            8   C8y C    29.3639  -16.7263
            9   C8x C    28.5444  -15.5984
            10  C8x C    23.5961  -15.3321
            11  C8y C    22.3886  -16.0292
            12  C8x C    22.3886  -17.4234
            13  C8x C    23.5961  -18.1205
            14  O2a O    21.1812  -15.3321
            15  C1a C    19.9738  -16.0292
            16  C1x C    29.2415  -19.0617
            17  C1x C    30.6052  -18.7718
            18  C1y C    30.7509  -17.3852
            19  C6a C    31.9363  -16.6566
            20  O6a O    33.1438  -17.3537
            21  O6a O    31.9363  -15.2624
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    5  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    1  13 2
            15   11  14 1
            16   14  15 1
            17    7  16 1
            18   16  17 1
            19   17  18 1
            20   18   8 1
            21   18  19 1
            22   19  20 1
            23   19  21 2


entry: D02946
name: --- - Anisotropine methylbromide (JAN/USAN) - Valpin 50 (TN)
formula: C16H29NO2. CH3Br
activity: Anticholinergic
remark: Therapeutic category: 1242
kcf:
ATOM        21
            1   C1y C    21.2263  -18.3436
            2   N1y N    20.2387  -17.8497
            3   C1x C    22.7077  -18.3436
            4   C1x C    20.0976  -19.4017
            5   C1y C    21.0852  -19.4017
            6   C1a C    18.7573  -17.2853
            7   C1y C    23.7659  -19.4722
            8   C1x C    20.0976  -20.7420
            9   C1x C    22.3551  -19.1194
            10  O7a O    24.4007  -20.6714
            11  C7a C    25.6706  -20.6714
            12  C1c C    26.3759  -19.5427
            13  O7a O    26.3054  -21.8002
            14  C1b C    27.6458  -19.5432
            15  C1b C    25.7410  -18.4141
            16  C1b C    28.3511  -18.4146
            17  C1b C    26.3759  -17.2853
            18  C1a C    29.6209  -18.4146
            19  C1a C    25.8116  -16.1566
            20  X   Br   36.1008  -20.7500
            21  C1a C    34.7005  -20.7500
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5   8 1
            10    7   9 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 1
            16   14  16 1
            17   15  17 1
            18   16  18 1
            19   17  19 1
            20    7  10 1 #Down
            21   20  21 1


entry: D02948
name: --- - Anitrazafen (USAN)
formula: C18H17N3O2
activity: Anti-inflammatory [topical]
kcf:
ATOM        23
            1   C8y C    24.4300  -16.8000
            2   C8y C    24.4300  -18.2000
            3   N5x N    25.6424  -18.9000
            4   N5x N    26.8549  -18.2000
            5   C8y C    26.8549  -16.8000
            6   N5x N    25.6424  -16.1000
            7   C8y C    23.2176  -16.1000
            8   C8x C    23.2176  -14.7002
            9   C8x C    22.0051  -14.0002
            10  C8y C    20.7927  -14.7002
            11  C8x C    20.7927  -16.1000
            12  C8x C    22.0051  -16.8000
            13  C8y C    23.2176  -18.9000
            14  C8x C    22.0221  -18.2096
            15  C8x C    20.8096  -18.9095
            16  C8y C    20.8094  -20.3095
            17  C8x C    22.0049  -20.9999
            18  C8x C    23.2174  -20.3000
            19  C1a C    28.0860  -16.0890
            20  O2a O    19.5866  -21.0154
            21  C1a C    18.3777  -20.3174
            22  O2a O    19.5782  -13.9990
            23  C1a C    18.3818  -14.6899
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     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  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    5  19 1
            22   16  20 1
            23   20  21 1
            24   10  22 1
            25   22  23 1


entry: D02950
name: --- - Antazoline phosphate (USP)
formula: C17H19N3. H3PO4
activity: Antihistaminic
remark: Therapeutic category: 1319
comment: Component of Vasocon-A (TN)
kcf:
ATOM        25
            1   C8y C    16.0288  -15.6083
            2   C8x C    16.0288  -17.0082
            3   C8x C    17.2411  -17.7081
            4   C8y C    18.4534  -17.0082
            5   N1c N    18.4534  -15.6083
            6   C1b C    17.2411  -14.9084
            7   C8x C    19.6657  -17.7081
            8   N2x N    20.8779  -17.0082
            9   C2y C    20.8779  -15.6083
            10  C1b C    19.6657  -14.9084
            11  C8x C    14.8166  -14.9084
            12  C8x C    13.6042  -15.6083
            13  C8x C    13.6042  -17.0082
            14  C8x C    14.8166  -17.7081
            15  C8x C    17.2411  -19.1079
            16  C8x C    18.4534  -19.8078
            17  C8x C    19.6657  -19.1079
            18  C1x C    22.2093  -17.4407
            19  C1x C    23.0321  -16.3083
            20  N1x N    22.2093  -15.1758
            21  P1b P    27.5276  -16.7932
            22  O3b O    27.5204  -15.3924
            23  O1c O    28.9285  -16.7932
            24  O1c O    26.1267  -16.7861
            25  O1c O    27.5204  -18.1941
BOND        26
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     8   9 2
            8     9  10 1
            9     5  10 1
            10    1  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14   2 2
            15    3  15 2
            16   15  16 1
            17   16  17 2
            18   17   7 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22    9  20 1
            23   21  22 2
            24   21  23 1
            25   21  24 1
            26   21  25 1


entry: D02951
name: --- - Anthelmycin (USAN)
formula: C21H37N5O14
activity: Anthelmintic
kcf:
ATOM        40
            1   C8y C    17.3370  -17.8661
            2   N4y N    17.3370  -19.1656
            3   C8x C    16.2325  -19.8154
            4   C8x C    15.0629  -19.1656
            5   C8y C    15.0629  -17.8661
            6   N5x N    16.2325  -17.2164
            7   O5x O    18.4651  -17.2209
            8   N1a N    13.9429  -17.2071
            9   C1y C    18.4651  -19.8108
            10  O1a O    17.3476  -21.7646
            11  C1y C    18.4703  -21.1103
            12  C1y C    19.5983  -21.7554
            13  C1y C    20.7211  -21.1011
            14  C1y C    20.7158  -19.8016
            15  O2x O    19.5878  -19.1564
            16  N1a N    21.8491  -21.7463
            17  O2a O    22.9666  -19.7925
            18  C1c C    21.8385  -19.1473
            19  O1a O    19.6036  -23.0641
            20  C1c C    21.8330  -13.6429
            21  C1y C    24.0963  -19.1339
            22  O2x O    25.2173  -19.7925
            23  C1b C    27.4681  -19.7925
            24  C1y C    26.3427  -19.1428
            25  C1y C    26.3574  -17.8518
            26  C1y C    25.2363  -17.1932
            27  C1y C    24.1060  -17.8345
            28  N1a N    25.2464  -15.9170
            29  O1a O    27.4910  -17.2116
            30  O1a O    22.9910  -17.1795
            31  O1a O    28.5871  -19.1466
            32  C1c C    22.9456  -12.9931
            33  C1c C    24.0710  -13.6428
            34  C1c C    25.1964  -12.9931
            35  C1b C    26.3217  -13.6428
            36  O1a O    27.4472  -12.9931
            37  O1a O    20.6962  -12.9908
            38  O1a O    22.9423  -11.6937
            39  O1a O    24.0710  -14.9421
            40  O1a O    25.1964  -11.6936
BOND        42
            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     5   8 1
            9     2   9 1
            10   10  11 1
            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   17  18 1
            19   14  18 1
            20   12  19 1
            21   18  20 1
            22   17  21 1
            23   22  21 1
            24   23  24 1
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30   26  28 1
            31   25  29 1
            32   27  30 1
            33   23  31 1
            34   20  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   20  37 1
            40   32  38 1
            41   33  39 1
            42   34  40 1


entry: D02952
name: --- - Anthramycin (USAN)
formula: C16H17N3O4
activity: Antineoplastic
kcf:
ATOM        23
            1   C8y C    24.3600  -16.7300
            2   N1x N    25.2700  -17.7800
            3   C1y C    26.6700  -17.7800
            4   C1y C    27.5100  -16.5900
            5   C8y C    24.6400  -15.3300
            6   N1y N    27.1600  -15.2600
            7   C5x C    25.8300  -14.7000
            8   C8y C    23.0300  -17.1500
            9   C8y C    21.9800  -16.2400
            10  C8x C    22.2600  -14.8400
            11  C8x C    23.5900  -14.4200
            12  C2x C    28.3500  -14.4900
            13  C2y C    29.4000  -15.4000
            14  C1x C    28.9100  -16.5900
            15  O5x O    25.8300  -13.3000
            16  C1a C    20.6500  -16.6600
            17  O1a O    22.7500  -18.4800
            18  O1a O    27.3000  -19.0400
            19  C2b C    30.8000  -15.4000
            20  C2b C    31.5000  -14.2100
            21  C5a C    32.9000  -14.2100
            22  N1a N    33.6000  -12.9500
            23  O5a O    33.6000  -15.4000
BOND        25
            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     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11   5 2
            13    6  12 1
            14   12  13 2
            15   13  14 1
            16    4  14 1
            17    7  15 2
            18    9  16 1
            19    8  17 1
            20    3  18 1
            21   13  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 2


entry: D02953
name: --- - Anticoagulant citrate dextrose solution (USP)
formula: (C6H8O7). (C6H5O7. 3Na. 2H2O). (H2PO4. Na. H2O). (C6H12O6. H2O)
activity: Anticoagulant [for storage of whole blood]
comment:
A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], and Dextrose [DR:D02325] in water for injection


entry: D02954
name: --- - Anticoagulant citrate phosphate dextrose adenine solution (USP)
activity: Anticoagulant [for storage of whole blood]
comment:
A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], Monobasic sodium phosphate, and Dextrose [DR:D02325], and Adenine [DR:D00034] in water for injection


entry: D02955
name: --- - Anticoagulant citrate phosphate dextrose solution (USP)
activity: Anticoagulant [for storage of whole blood]
comment:
A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], Monobasic sodium phosphate, and Dextrose [DR:D02325] in water for injection


entry: D02959
name: --- - Antimony potassium tartrate (USP)
formula: C8H4O12Sb2. 3H2O. 2K
activity: Antischistosomal
remark: Same as: C11340 Therapeutic category: 6429
kcf:
ATOM        27
            1   O0  O    23.4500  -25.9700
            2   O0  O    27.2300  -25.9700
            3   O0  O    30.6600  -25.9700
            4   Z   K    21.2100  -20.1600 #+
            5   Z   K    32.5500  -20.1600 #+
            6   Z   Sb   25.5500  -20.0900
            7   O2x O    26.6000  -19.0400
            8   C7x C    24.9900  -17.7800
            9   O7x O    24.4300  -18.9700
            10  Z   Sb   28.7700  -20.0900
            11  O0  O    29.8200  -19.0400 #-
            12  C6a C    29.4700  -17.7800
            13  C1y C    28.1400  -17.7800
            14  O2x O    27.7200  -18.9700
            15  C7x C    29.4700  -22.1900
            16  O7x O    29.8900  -21.0000
            17  O2x O    27.7200  -21.0000
            18  C1y C    28.1400  -22.1900
            19  C1y C    26.2500  -22.2600
            20  O2x O    26.6700  -21.0000
            21  O0  O    24.5000  -21.0000 #-
            22  C6a C    24.9200  -22.2600
            23  C1y C    26.1800  -17.7800
            24  O6a O    30.2400  -16.7300
            25  O7x O    24.2200  -16.5900
            26  O6a O    24.1500  -23.3100
            27  O7x O    30.2400  -23.3100
BOND        24
            1    12  13 1
            2    13  14 1
            3    14  10 1
            4     6   7 1
            5     7  23 1
            6    23   8 1
            7    15  16 1
            8    16  10 1
            9    10  17 1
            10   17  18 1
            11   18  15 1
            12    8   9 1
            13    9   6 1
            14   19  20 1
            15   20   6 1
            16   21  22 1
            17   22  19 1
            18   19  18 1
            19   13  23 1
            20   12  24 2
            21    8  25 2
            22   22  26 2
            23   11  12 1
            24   15  27 2


entry: D02960
name: --- - Antimony trisulfide colloid (USAN)
formula: Sb4S6
activity: Pharmaceutic aid
remark: Therapeutic category: 7290
kcf:
ATOM        10
            1   S2x S    25.3250  -19.6446
            2   Z   Sb   25.3250  -21.4609
            3   S2x S    27.3057  -22.5488
            4   Z   Sb   28.9866  -21.4609
            5   S2x S    28.9866  -19.6446
            6   Z   Sb   27.3057  -18.4063
            7   S2x S    24.7015  -24.1559
            8   Z   Sb   26.6577  -23.5806
            9   S2x S    28.5676  -24.3814
            10  S2x S    26.6984  -20.3918
BOND        12
            1     2   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     9   4 1
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10    6   1 1
            11    8  10 1
            12    6  10 1


entry: D02964
name: --- - Apaxifylline (USAN)
formula: C16H22N4O3
activity: Selective adenosine A1 antagonist
kcf:
ATOM        23
            1   C1y C    22.0626  -17.2992
            2   N4y N    28.0935  -16.5980
            3   C8y C    28.0935  -18.0005
            4   N4y N    26.9013  -18.7017
            5   C8y C    25.6391  -18.0005
            6   C8y C    25.6391  -16.5980
            7   C8y C    26.9013  -15.8967
            8   N5x N    24.3067  -18.4212
            9   C8y C    23.5353  -17.2992
            10  N4x N    24.3067  -16.1772
            11  O5x O    26.9013  -14.4942
            12  O5x O    29.2856  -18.7017
            13  C1b C    29.2856  -15.8967
            14  C1b C    30.5479  -16.5980
            15  C1a C    31.7401  -15.8967
            16  C1b C    26.9013  -20.1043
            17  C1b C    25.7092  -20.8055
            18  C1a C    25.7092  -22.2081
            19  C1x C    21.2310  -16.1545
            20  C1x C    19.8854  -16.5917
            21  C5x C    19.8853  -18.0066
            22  C1x C    21.2309  -18.4438
            23  O5x O    18.7571  -18.8261
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    7  11 2
            12    3  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    4  16 1
            17   16  17 1
            18   17  18 1
            19    1   9 1 #Down
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  22 1
            25   21  23 2


entry: D02965
name: --- - Apaziquone (USAN) - Eoquin (TN)
formula: C15H16N2O4
activity: Antineoplastic
remark: Therapeutic category: 4231
kcf:
ATOM        21
            1   C2x C    22.2165  -19.0647
            2   C2y C    22.2165  -17.6622
            3   C5x C    23.4787  -16.9609
            4   C8y C    24.7411  -17.6622
            5   C8y C    24.7411  -19.0647
            6   C5x C    23.4787  -19.7660
            7   C8y C    26.0735  -17.2414
            8   C8y C    26.8449  -18.3634
            9   N4y N    26.0735  -19.4855
            10  O5x O    23.4787  -15.5583
            11  N1y N    21.0243  -16.9609
            12  C1a C    26.4942  -20.8179
            13  C2b C    28.2474  -18.3634
            14  O5x O    23.4787  -21.1685
            15  C1x C    19.6919  -16.6804
            16  C1x C    20.6736  -15.6285
            17  C2b C    28.9446  -19.5710
            18  C1b C    30.3418  -19.5709
            19  O1a O    31.0340  -20.7696
            20  C1b C    26.5320  -15.9093
            21  O1a O    27.9078  -15.9217
BOND        23
            1     1   2 2
            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 2
            9     8   9 1
            10    5   9 1
            11    3  10 2
            12    2  11 1
            13    9  12 1
            14    8  13 1
            15    6  14 2
            16   15  16 1
            17   16  11 1
            18   11  15 1
            19   13  17 2
            20   17  18 1
            21   18  19 1
            22    7  20 1
            23   20  21 1


entry: D02966
name: --- - Apazone (USAN) - Prolixan (TN)
formula: C16H20N4O2
activity: Anti-inflammatory
kcf:
ATOM        22
            1   N4y N    26.4781  -18.5479
            2   N4y N    25.2659  -17.8480
            3   C8y C    24.0536  -18.5479
            4   C8y C    24.0536  -19.9478
            5   N5x N    25.2659  -20.6477
            6   C8y C    26.4781  -19.9478
            7   C8x C    22.8412  -17.8480
            8   C8y C    21.6289  -18.5479
            9   C8x C    21.6289  -19.9478
            10  C8x C    22.8412  -20.6477
            11  N1c N    27.6756  -20.6392
            12  C1a C    28.8638  -19.9533
            13  C1a C    27.6757  -22.0472
            14  C1a C    20.4167  -17.8480
            15  C5x C    27.5184  -17.6113
            16  C1y C    26.9491  -16.3324
            17  C5x C    25.5569  -16.3388
            18  O5x O    24.6461  -15.2409
            19  O5x O    28.8853  -17.9019
            20  C1b C    27.7195  -15.1405
            21  C1b C    29.1171  -15.1407
            22  C1a C    29.8270  -13.9117
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10   4 2
            12    6  11 1
            13   11  12 1
            14   11  13 1
            15    8  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 1
            19    2  17 1
            20   17  18 2
            21   15  19 2
            22   16  20 1
            23   20  21 1
            24   21  22 1


entry: D02968
name: --- - Aprepitant (USAN) - Emend (TN)
formula: C23H21F7N4O3
remark: Therapeutic category: 2399
activity:
Antiemetic in chemotherapy-induced emesis; Antidepressant; Treatment of psychiatric conditions [substance P antagonist [neurokinin NK1 antagonist]]

kcf:
ATOM        37
            1   C1y C    26.7027  -16.6589
            2   C1y C    25.5120  -17.3466
            3   C8y C    30.2967  -17.3537
            4   C8x C    30.2967  -18.7531
            5   C8y C    31.5086  -19.4529
            6   C8x C    32.7207  -18.7531
            7   C8y C    32.7207  -17.3537
            8   C8x C    31.5086  -16.6539
            9   C1d C    33.9513  -16.6429
            10  C1d C    31.5086  -20.8521
            11  X   F    31.5086  -22.2516
            12  X   F    30.0868  -20.8521
            13  X   F    32.8857  -20.8521
            14  X   F    35.1632  -15.9432
            15  X   F    33.2523  -15.4325
            16  X   F    34.6518  -17.8561
            17  C1c C    29.0848  -16.6539
            18  O2a O    27.8897  -17.3441
            19  C1a C    29.0847  -15.2546
            20  O2x O    26.7025  -15.2593
            21  C1x C    25.4905  -14.5599
            22  C1x C    24.2998  -15.2476
            23  N1y N    24.3000  -16.6470
            24  C8y C    25.5120  -18.7529
            25  C8x C    24.3200  -19.4415
            26  C8x C    24.3203  -20.8409
            27  C8y C    25.5324  -21.5404
            28  C8x C    26.7245  -20.8518
            29  C8x C    26.7242  -19.4524
            30  X   F    25.5326  -22.9515
            31  C1b C    23.0670  -17.3537
            32  C8y C    21.8550  -16.6539
            33  N4x N    21.8548  -15.2314
            34  C8y C    20.5018  -14.7919
            35  N4x N    19.6658  -15.9428
            36  N5x N    20.5020  -17.0936
            37  O5x O    20.0727  -13.4727
BOND        40
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13    9  14 1
            14    9  15 1
            15    9  16 1
            16    3  17 1
            17   17  18 1
            18   17  19 1 #Down
            19    1  18 1 #Down
            20    1  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    2  23 1
            25    2  24 1 #Down
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 2
            40   34  37 2


entry: D02969
name: --- - Aprindine (USAN)
formula: C22H30N2
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        24
            1   N1c N    25.1001  -18.6544
            2   C1b C    25.1001  -17.2521
            3   C1b C    26.2920  -16.5510
            4   C1b C    27.4839  -17.2521
            5   N1c N    28.7459  -16.5510
            6   C1b C    29.9378  -17.2521
            7   C1a C    31.1297  -16.5510
            8   C1b C    28.7459  -15.1488
            9   C1a C    29.9378  -14.4477
            10  C8y C    26.2920  -19.3555
            11  C8x C    26.2920  -20.7577
            12  C8x C    27.5540  -21.4589
            13  C8x C    28.7459  -20.7577
            14  C8x C    28.7459  -19.3555
            15  C8x C    27.4839  -18.6544
            16  C1y C    23.9220  -19.3277
            17  C1x C    23.9160  -20.7198
            18  C1x C    22.6000  -18.8917
            19  C8y C    21.7768  -20.0144
            20  C8y C    22.5901  -21.1442
            21  C8x C    20.4875  -19.9974
            22  C8x C    19.8018  -21.2879
            23  C8x C    20.5119  -22.4853
            24  C8x C    21.9118  -22.4689
BOND        26
            1     2   3 1
            2     6   7 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  10 1
            9     5   8 1
            10    3   4 1
            11    8   9 1
            12    1   2 1
            13    1  10 1
            14    4   5 1
            15    5   6 1
            16    1  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2


entry: D02970
name: --- - Aprinocarsen sodium (USAN) - Affinitak (TN)
formula: C196H230N68O105P19S19. 19Na
activity:
Treatment of non-small cell lung cancer [antisense oligonucleotide; Protein kinase C-alpha inhibitor]


entry: D02972
name: --- - Aptazapine maleate (USAN)
formula: C16H19N3. C4H4O4
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   C8y C    25.8255  -13.7176
            2   C1x C    24.6357  -13.0877
            3   N4y N    23.3059  -13.6476
            4   C8y C    22.9560  -14.9774
            5   C8y C    26.1054  -15.1174
            6   C1y C    23.7958  -16.1671
            7   N1y N    25.1956  -16.1671
            8   C1x C    25.8954  -17.3569
            9   C1x C    25.1956  -18.5467
            10  N1y N    23.7958  -18.5467
            11  C1x C    23.0960  -17.3569
            12  C8x C    26.8753  -12.8077
            13  C8x C    28.2051  -13.2977
            14  C8x C    28.4850  -14.6974
            15  C8x C    27.3652  -15.6073
            16  C8x C    21.5563  -14.9774
            17  C8x C    21.0663  -13.7176
            18  C8x C    22.1862  -12.8777
            19  C1a C    23.0960  -19.8065
            20  O6a O    30.9346  -15.9572
            21  C6a C    32.3343  -15.9572
            22  O6a O    32.9642  -17.1470
            23  C2b C    32.9642  -14.7674
            24  C2b C    34.6439  -14.7674
            25  C6a C    35.3438  -15.9572
            26  O6a O    36.6735  -15.9572
            27  O6a O    34.6439  -17.1470
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11   6 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    5  15 1
            18    4  16 2
            19   16  17 1
            20   17  18 2
            21    3  18 1
            22   10  19 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   25  27 1


entry: D02973
name: --- - Aptiganel hydrochloride (USAN) - Cerestat (TN)
formula: C20H21N3. HCl
activity: Stroke and traumatic brain injury treatment [NMDA ion channel bloker]
kcf:
ATOM        24
            1   C8y C    12.2500  -18.2700
            2   C8y C    12.2500  -19.6700
            3   C8x C    13.4624  -20.3700
            4   C8x C    14.6749  -19.6700
            5   C8y C    14.6749  -18.2700
            6   C8x C    13.4624  -17.5700
            7   C8x C    11.0376  -17.5700
            8   C8x C     9.8251  -18.2700
            9   C8x C     9.8251  -19.6700
            10  C8x C    11.0376  -20.3700
            11  N2a N    17.0997  -19.6700
            12  C2c C    17.0997  -18.2700
            13  N1b N    15.8873  -17.5700
            14  C8x C    19.5246  -19.6700
            15  C8y C    19.5246  -18.2700
            16  N1c N    18.3122  -17.5700
            17  C8x C    20.7370  -20.3700
            18  C8x C    21.9495  -19.6700
            19  C8y C    21.9495  -18.2700
            20  C8x C    20.7370  -17.5700
            21  C1a C    24.3744  -18.2700
            22  C1b C    23.1619  -17.5700
            23  C1a C    18.3122  -16.1703
            24  X   Cl   28.9800  -19.7400
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     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   2 1
            12   11  12 2
            13   12  13 1
            14    5  13 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   21  22 1
            24   19  22 1
            25   16  23 1


entry: D02974
name: --- - Aranotin (USAN)
formula: C20H18N2O7S2
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        31
            1   C2x C    21.8333  -15.2720
            2   C2x C    23.0327  -14.4675
            3   C1y C    24.3261  -14.9379
            4   O2x O    21.7052  -16.6672
            5   C2x C    22.7446  -17.6068
            6   C2y C    30.8210  -17.3093
            7   C2x C    32.2221  -17.3093
            8   O2x O    33.0627  -18.3601
            9   C2x C    32.7825  -19.7612
            10  C1y C    29.9102  -18.4302
            11  C2x C    31.5215  -20.3917
            12  C1y C    30.3306  -19.7612
            13  C1x C    29.9803  -16.2585
            14  C1z C    28.6492  -16.6788
            15  N1y N    28.6493  -18.0799
            16  C5x C    27.3883  -16.0483
            17  N1y N    26.2674  -16.6788
            18  C1z C    26.2674  -18.1500
            19  C5x C    27.4583  -18.7805
            20  C1y C    24.8663  -16.2585
            21  C2y C    24.0957  -17.4494
            22  C1x C    25.0064  -18.5703
            23  O5x O    27.3883  -14.6472
            24  O5x O    27.4583  -20.1816
            25  S3x S    27.1781  -16.8890
            26  S3x S    27.7386  -18.0099
            27  O7a O    29.1396  -20.4618
            28  C7a C    29.1396  -21.8629
            29  C1a C    27.8786  -22.5634
            30  O7a O    30.3306  -22.5634
            31  O1a O    25.2925  -13.9326
BOND        36
            1     1   4 1
            2     2   3 1
            3     4   5 1
            4     1   2 2
            5     8   9 1
            6     6  10 1
            7     9  11 2
            8     7   8 1
            9    10  12 1
            10    6   7 2
            11   11  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  10 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21   17  20 1
            22   18  22 1
            23   21  22 1
            24   16  23 2
            25   19  24 2
            26   18  25 1
            27   14  26 1
            28   25  26 1
            29   12  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   21  20 1
            34    3  20 1
            35    5  21 2
            36    3  31 1


entry: D02975
name: --- - Arbaprostil (USAN)
formula: C21H34O5
activity: Antisecretory [gastric]
remark: Therapeutic category: 2329
kcf:
ATOM        26
            1   C1y C    25.0716  -16.2306
            2   C1y C    25.0651  -17.6407
            3   C5x C    23.7324  -15.7906
            4   C1b C    26.3008  -15.0483
            5   C1y C    23.7196  -18.0678
            6   C2b C    26.2815  -18.3460
            7   C1x C    22.9046  -16.9292
            8   O5x O    23.2990  -14.4516
            9   C2b C    27.5169  -15.7535
            10  O1a O    23.2731  -19.1891
            11  C2b C    27.4974  -17.6407
            12  C2b C    28.9207  -15.7599
            13  C1d C    28.7202  -18.3460
            14  C1b C    30.1434  -15.0548
            15  C1b C    29.9362  -17.6407
            16  C1b C    31.3596  -15.7599
            17  C1b C    31.1590  -18.3460
            18  C1b C    32.5821  -15.0419
            19  C1b C    32.3751  -17.6407
            20  C1b C    33.5913  -18.3460
            21  C1a C    34.8140  -17.6407
            22  O1a O    27.5077  -19.0461
            23  C1a C    29.9327  -19.0461
            24  C6a C    33.7730  -15.7314
            25  O6a O    34.9534  -15.0517
            26  O6a O    33.7718  -17.1496
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21    5   7 1
            22   13  22 1 #Up
            23   13  23 1 #Down
            24   18  24 1
            25   24  25 1
            26   24  26 2


entry: D02976
name: --- - Arbutamine hydrochloride (USAN) - Genesa (TN)
formula: C18H23NO4. HCl
activity: Stimulant [cardiac]
remark: Therapeutic category: 7229
kcf:
ATOM        24
            1   C8x C    16.1000  -14.7700
            2   C8y C    16.1000  -16.1700
            3   C8x C    14.9100  -16.8700
            4   C8y C    13.6500  -16.1700
            5   C8y C    13.6500  -14.7700
            6   C8x C    14.9100  -14.0700
            7   O1a O    12.4600  -14.0700
            8   O1a O    12.4600  -16.8700
            9   C1c C    17.2900  -16.8700
            10  C1b C    18.4800  -16.1700
            11  N1b N    19.7400  -16.8700
            12  C1b C    20.9300  -16.1700
            13  C1b C    22.1900  -16.8700
            14  C1b C    23.3800  -16.1700
            15  C1b C    24.5700  -16.8700
            16  C8y C    25.8300  -16.1700
            17  C8x C    27.0200  -16.8700
            18  C8x C    28.2100  -16.1700
            19  O1a O    17.2900  -18.2700
            20  C8x C    25.8300  -14.7700
            21  C8x C    27.0200  -14.0700
            22  C8y C    28.2100  -14.7700
            23  O1a O    29.4000  -14.0700
            24  X   Cl   31.7800  -16.6600
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     4   8 1
            9     2   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   17  18 2
            19    9  19 1 #Down
            20   16  20 2
            21   20  21 1
            22   21  22 2
            23   22  18 1
            24   22  23 1


entry: D02978
name: --- - Arclofenin (USAN)
formula: C19H17ClN2O6
activity: Diagnostic aid [hepatic function determination]
kcf:
ATOM        28
            1   C8y C     9.0300   -8.6100
            2   C5a C    10.2200   -7.9100
            3   C8x C     9.0300  -10.0100
            4   C8x C     7.7700   -7.9100
            5   C8y C    11.4100   -8.6100
            6   O5a O    10.2200   -6.5100
            7   C8x C     7.7700  -10.7100
            8   C8x C     6.5800   -8.6100
            9   C8x C    11.4100  -10.0100
            10  C8y C    12.6700   -7.9100
            11  C8x C     6.5800  -10.0100
            12  C8y C    12.6700  -10.7100
            13  C8x C    13.8600   -8.6100
            14  C8x C    13.8600  -10.0100
            15  X   Cl   12.6700  -12.1100
            16  N1b N    12.6700   -6.5100
            17  C5a C    13.8600   -5.8100
            18  C1b C    15.1200   -6.5100
            19  N1c N    16.3100   -5.8100
            20  O5a O    13.8600   -4.4100
            21  C1b C    17.5000   -6.5100
            22  C1b C    16.3100   -4.4100
            23  C6a C    17.5000   -7.9100
            24  C6a C    17.5000   -3.6400
            25  O6a O    18.7600   -8.6100
            26  O6a O    16.3100   -8.6100
            27  O6a O    18.7600   -4.4100
            28  O6a O    17.5000   -2.3100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    8  11 2
            15   13  14 1
            16   12  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 2
            22   19  21 1
            23   19  22 1
            24   21  23 1
            25   22  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 1
            29   24  28 2


entry: D02979
name: --- - Ardenermin (USAN) - BLyS (TN)
activity:
B cell survival factor that affects B cell representation and serum immunoglobulins in patients with congenital or acquired immunodeficiencis [tumor necrosis factor]


entry: D02981
name: --- - Arformoterol tartrate (USAN) - Brovana (TN)
formula: C19H24N2O4. C4H6O6
activity: Anti-asthmatic and bronchodilator
remark: Therapeutic category: 2259
kcf:
ATOM        35
            1   C8y C    17.4888  -18.1875
            2   C8x C    16.2298  -18.8869
            3   C8x C    17.4888  -16.7886
            4   C1c C    18.6779  -18.8869
            5   C8y C    15.0407  -18.1875
            6   C8x C    16.2298  -16.0891
            7   C1b C    19.8670  -18.1875
            8   C8y C    15.0407  -16.7886
            9   N1b N    13.8517  -18.8869
            10  N1b N    21.0560  -18.8869
            11  O1a O    13.8517  -16.0891
            12  C4a C    12.5927  -18.1875
            13  C1c C    22.3151  -18.1875
            14  O4a O    11.4036  -18.8869
            15  C1b C    23.5041  -18.8869
            16  C8y C    24.6932  -18.1875
            17  C8x C    24.6932  -16.7886
            18  C8x C    25.8823  -18.8869
            19  C8x C    25.8823  -16.0891
            20  C8x C    27.1413  -18.1875
            21  C8y C    27.1413  -16.7886
            22  O2a O    28.3303  -16.0192
            23  C1a C    29.5194  -16.7186
            24  C1a C    22.3151  -16.7886
            25  O1a O    18.6779  -20.2858
            26  O6a O    22.8666  -22.8766
            27  C6a C    24.0556  -22.1771
            28  C1c C    25.3147  -22.8766
            29  C1c C    26.5037  -22.1771
            30  C6a C    27.6928  -22.8766
            31  O6a O    24.0556  -20.7782
            32  O6a O    28.9518  -22.1771
            33  O6a O    27.6928  -24.2755
            34  O1a O    25.3147  -24.2755
            35  O1a O    26.5037  -20.7782
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23    6   8 1
            24   20  21 1
            25   13  24 1 #Down
            26    4  25 1 #Down
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   27  31 2
            32   30  32 1
            33   30  33 2
            34   28  34 1 #Up
            35   29  35 1 #Up


entry: D02982
name: --- - L-Arginine (JP15) - Arginine (USP)
formula: C6H14N4O2
activity: Ammonia detoxicant; Diagnostic aid [pituitary funstion determination]
remark: Same as: C00062 Therapeutic category: 3999 7223
comment: Component of Arugi-U (TN)
kcf:
ATOM        12
            1   C1b C    27.5800  -16.0300
            2   C1b C    28.8400  -16.7300
            3   C1c C    26.3900  -16.6600
            4   C1b C    30.0300  -16.0300
            5   C6a C    25.2000  -15.9600
            6   N1a N    26.3900  -18.0600
            7   N1b N    31.2200  -16.7300
            8   O6a O    24.0100  -16.5900
            9   O6a O    25.2000  -14.5600
            10  C2c C    32.4800  -16.1000
            11  N1a N    33.7400  -16.8000
            12  N2a N    32.4800  -14.6300
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: D02983
name: --- - Argipressin tannate (USAN) - Pitressin tannate (TN)
formula: C46H65N15O12S2
activity: Antidiuretic
remark: Same as: C13662 Therapeutic category: 2419
kcf:
ATOM        75
            1   N1y N    18.2448  -21.4426
            2   C1y C    18.6635  -22.6987
            3   C5a C    18.2448  -19.5565
            4   C1x C    16.9189  -21.4424
            5   C5a C    19.7801  -23.3966
            6   C1x C    17.6167  -23.5362
            7   C1y C    19.3614  -18.8587
            8   O5a O    17.0585  -18.8587
            9   C1x C    16.5002  -22.7685
            10  N1b N    20.8966  -22.6987
            11  O5a O    19.7801  -24.6527
            12  N1x N    19.3614  -17.5327
            13  C1x C    20.4779  -19.5565
            14  C1c C    22.0830  -23.3966
            15  C5x C    20.4779  -16.9047
            16  S3x S    21.6643  -18.8587
            17  C5a C    22.0830  -25.0027
            18  C1b C    23.1995  -22.6987
            19  C1y C    20.4779  -15.5788
            20  O5x O    21.6643  -17.5327
            21  S3x S    22.7808  -19.5565
            22  N1b N    23.1995  -25.7006
            23  O5a O    20.8966  -25.7006
            24  C1b C    24.3161  -23.3966
            25  N1x N    19.3614  -14.8809
            26  C1b C    21.6643  -14.8809
            27  C1x C    23.8974  -18.8587
            28  C1b C    24.3161  -25.0027
            29  C1b C    25.5024  -22.6987
            30  C5x C    19.3614  -13.1348
            31  C5a C    22.7808  -15.5788
            32  C1y C    25.0837  -19.5565
            33  N1b N    26.6190  -23.3966
            34  C1y C    21.3851  -12.0172
            35  O5x O    18.2448  -12.4370
            36  N1a N    23.8974  -14.8809
            37  O5a O    22.7808  -16.9047
            38  C5x C    26.2003  -18.8587
            39  N1a N    25.0837  -20.8126
            40  N1x N    23.1995  -13.1348
            41  C1b C    21.3851  -10.3423
            42  N1x N    27.3168  -19.5565
            43  O5x O    26.2003  -17.5327
            44  C5x C    25.0837  -12.0172
            45  C1b C    20.2686   -9.6445
            46  C1y C    28.5031  -18.8587
            47  C1y C    27.3866  -13.1348
            48  O5x O    25.0837  -10.6913
            49  C5a C    19.0822  -10.2726
            50  C1b C    29.6197  -19.5565
            51  C5x C    28.5031  -17.5327
            52  C1b C    28.6427  -12.0870
            53  N1x N    27.3866  -16.4847
            54  N1a N    17.9657   -9.6445
            55  O5a O    19.0822  -11.5985
            56  C8y C    30.7363  -18.8587
            57  O5x O    29.6197  -16.9047
            58  C8y C    29.8291  -12.7150
            59  C8x C    31.8528  -19.4867
            60  C8x C    30.7363  -17.5327
            61  C8x C    29.8291  -14.0409
            62  C8x C    30.9456  -12.0172
            63  C8x C    33.0391  -18.8587
            64  C8x C    31.8528  -16.9047
            65  C8x C    30.9456  -14.6690
            66  C8x C    32.0622  -12.7150
            67  C8y C    33.0391  -17.5327
            68  C8x C    32.0622  -14.0409
            69  O1a O    34.1557  -16.9047
            70  C2c C    27.8053  -22.6290
            71  N1a N    29.0614  -23.3966
            72  N2a N    27.8053  -21.3031
            73  C5a C    25.5722  -25.7703
            74  N1a N    26.7585  -25.0725
            75  O5a O    25.5722  -27.1660
BOND        78
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 1
            41   38  42 1
            42   38  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 1
            46   44  47 1
            47   44  48 2
            48   45  49 1
            49   46  50 1
            50   46  51 1
            51   47  52 1
            52   47  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   51  57 2
            57   52  58 1
            58   56  59 2
            59   56  60 1
            60   58  61 2
            61   58  62 1
            62   59  63 1
            63   60  64 2
            64   61  65 1
            65   62  66 2
            66   63  67 2
            67   65  68 2
            68   67  69 1
            69    6   9 1
            70   51  53 1
            71   64  67 1
            72   66  68 1
            73   33  70 1
            74   70  71 1
            75   70  72 2
            76   28  73 1
            77   73  74 1
            78   73  75 2


entry: D02984
name: --- - Arildone (USAN)
formula: C20H29ClO4
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        25
            1   C8x C    17.1429  -25.4013
            2   C8y C    17.1429  -26.8005
            3   C8x C    18.3546  -27.5001
            4   C8x C    19.5664  -26.8005
            5   C8y C    19.5664  -25.4013
            6   C8y C    18.3546  -24.7017
            7   O2a O    15.9312  -27.5001
            8   C1a C    14.7363  -26.8101
            9   O2a O    20.7968  -24.6907
            10  X   Cl   18.3546  -23.3027
            11  C1b C    21.9925  -25.4013
            12  C1b C    23.2043  -24.7017
            13  C1b C    24.4161  -25.4013
            14  C1b C    25.6278  -24.7017
            15  C1b C    26.8396  -25.4013
            16  C1b C    28.0513  -24.7017
            17  C1c C    29.2684  -25.4013
            18  C5a C    30.4802  -24.7017
            19  O5a O    30.4802  -23.3027
            20  C5a C    29.2698  -26.8003
            21  C1b C    28.0580  -27.4999
            22  C1a C    28.0580  -28.8991
            23  O5a O    30.4815  -27.4999
            24  C1b C    31.6732  -25.3909
            25  C1a C    32.8527  -24.7104
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     5   9 1
            10    6  10 1
            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   18  19 2
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   20  23 2
            24   18  24 1
            25   24  25 1


entry: D02985
name: --- - Arofylline (USAN)
formula: C14H13ClN4O2
activity: Anti-asthmatic [type IV phosphodiesterase inhibitor]; Asthma prophylactic; Bronchodilator
remark: Therapeutic category: 2251
kcf:
ATOM        21
            1   N4y N    29.3300  -13.5100
            2   C8y C    29.3300  -14.9100
            3   N4y N    28.1400  -15.6100
            4   C8y C    26.9500  -14.9100
            5   C8y C    26.9500  -13.5100
            6   C8y C    28.1400  -12.8100
            7   O5x O    28.1400  -11.4100
            8   O5x O    30.5200  -15.6100
            9   C1b C    30.5200  -12.8100
            10  C1b C    31.7800  -13.5100
            11  C1a C    32.9700  -12.8100
            12  N5x N    25.5500  -15.3300
            13  C8x C    24.7800  -14.2100
            14  N4x N    25.5500  -13.0900
            15  C8y C    28.1400  -17.0100
            16  C8x C    26.9276  -17.7100
            17  C8x C    26.9276  -19.1100
            18  C8y C    28.1400  -19.8100
            19  C8x C    29.3524  -19.1100
            20  C8x C    29.3524  -17.7100
            21  X   Cl   28.1400  -21.2100
BOND        23
            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     6   7 2
            8     2   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
            13   12  13 2
            14   13  14 1
            15    5  14 1
            16    3  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


entry: D02987
name: --- - Arprinocid (USAN) - Arpocox (TN)
formula: C12H9ClFN5
activity: Coccidiostat
kcf:
ATOM        19
            1   C8y C    30.0300  -14.2800
            2   C8y C    30.0300  -15.8200
            3   C8y C    31.2200  -13.5800
            4   N5x N    28.9100  -13.8600
            5   N5x N    31.2200  -16.4500
            6   N4y N    28.9100  -16.1700
            7   N5x N    32.4800  -14.3500
            8   N1a N    31.2200  -12.2500
            9   C8x C    28.0700  -14.9800
            10  C8x C    32.4800  -15.8200
            11  C1b C    28.9100  -17.5700
            12  C8y C    27.6500  -18.2700
            13  C8y C    26.4493  -17.5501
            14  C8x C    25.2255  -18.2300
            15  C8x C    25.2024  -19.6298
            16  C8x C    26.4031  -20.3497
            17  C8y C    27.6269  -19.6698
            18  X   F    26.4722  -16.1701
            19  X   Cl   28.8446  -20.4001
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1
            12    6  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   13  18 1
            21   17  19 1


entry: D02988
name: --- - Arsanilic acid (USP)
formula: C6H8AsNO3
activity: Antibacterial [veterinary]
kcf:
ATOM        11
            1   C8y C    15.7358  -15.5295
            2   C8x C    16.9591  -16.2276
            3   C8x C    14.5316  -16.2276
            4   C8x C    16.9591  -17.6369
            5   C8x C    14.5316  -17.6369
            6   C8y C    15.7358  -18.3477
            7   N1a N    15.7358  -19.7377
            8   Z   As   15.7500  -14.0700
            9   O1a O    17.5132  -14.0700
            10  O1a O    14.3544  -14.0700
            11  O0  O    15.7442  -12.6744
BOND        11
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     5   6 2
            8     8   9 1
            9     8  10 1
            10    8  11 2
            11    1   8 1


entry: D02989
name: --- - Arteflene (USAN)
formula: C19H18F6O3
activity: Antimalarial
kcf:
ATOM        28
            1   C1x C    27.7656  -17.5463
            2   C1y C    29.0614  -17.1508
            3   C1z C    30.2577  -17.7822
            4   O2x O    30.6531  -19.0781
            5   O2x O    30.0152  -20.2763
            6   C1y C    28.7193  -20.6718
            7   C1y C    27.5274  -20.0318
            8   C5x C    27.1320  -18.7360
            9   C1a C    31.8588  -18.4184
            10  C2b C    31.4035  -17.0613
            11  C1x C    29.5246  -19.1326
            12  O5x O    25.7985  -18.6065
            13  C1a C    26.5033  -20.8718
            14  C2b C    31.4035  -15.6613
            15  C8y C    30.2190  -14.9776
            16  C8y C    30.2188  -13.5802
            17  C8x C    29.0063  -12.8803
            18  C8y C    27.7939  -13.5805
            19  C8x C    27.7941  -14.9779
            20  C8x C    29.0066  -15.6777
            21  C1d C    31.4470  -12.8707
            22  C1d C    26.5783  -12.8788
            23  X   F    32.6594  -12.1707
            24  X   F    30.7470  -11.6583
            25  X   F    32.1470  -14.0831
            26  X   F    25.3658  -12.1788
            27  X   F    27.2783  -11.6664
            28  X   F    25.8783  -14.0912
BOND        30
            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   1 1
            9     3   9 1 #Up
            10    3  10 1
            11    2  11 1 #Up
            12    6  11 1 #Up
            13    8  12 2
            14    7  13 1 #Down
            15   10  14 2
            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   15  20 1
            23   16  21 1
            24   18  22 1
            25   21  23 1
            26   21  24 1
            27   21  25 1
            28   22  26 1
            29   22  27 1
            30   22  28 1


entry: D02991
name: --- - Articaine hydrochloride (USAN)
formula: C13H20N2O3S. HCl
activity: Local-anesthetic
remark: Therapeutic category: 2710
comment: Component of Septocaine (TN)
kcf:
ATOM        20
            1   X   Cl   30.1700  -17.8500
            2   C8y C    18.9700  -17.9900
            3   C8y C    20.4400  -17.9900
            4   C8y C    20.8600  -16.6600
            5   S2x S    19.7400  -15.8200
            6   C8x C    18.5500  -16.6600
            7   N1b N    21.2800  -19.1100
            8   C7a C    22.1900  -16.2400
            9   O7a O    23.1000  -17.0100
            10  O7a O    22.4700  -14.8400
            11  C1a C    23.8000  -14.4200
            12  C1a C    18.1300  -19.1100
            13  C5a C    22.6800  -19.1100
            14  C1c C    23.3800  -20.3224
            15  N1b N    24.7798  -20.3224
            16  O5a O    23.3800  -17.8976
            17  C1a C    22.6896  -21.5179
            18  C1b C    25.4703  -21.5180
            19  C1b C    26.8797  -21.5180
            20  C1a C    27.5677  -22.7095
BOND        19
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 2
            9     8  10 1
            10   10  11 1
            11    2  12 1
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1


entry: D02992
name: --- - Artilide fumarate (USAN)
formula: (C19H34N2O3S)2. C4H4O4
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        58
            1   C8x C    32.4855  -15.9572
            2   C8y C    32.4855  -17.3510
            3   C8x C    31.3008  -18.0479
            4   C8x C    30.0464  -17.3510
            5   C8y C    30.0464  -15.9572
            6   C8x C    31.3008  -15.2603
            7   C1c C    28.8617  -15.2603
            8   C1b C    27.6770  -15.9572
            9   C1b C    26.4923  -15.2603
            10  C1b C    25.2379  -15.9572
            11  N1c N    24.0532  -15.2603
            12  C1b C    22.8685  -15.9572
            13  C1b C    21.6141  -15.2603
            14  C1b C    24.0532  -13.8666
            15  C1b C    22.8685  -13.1697
            16  N1b N    33.6702  -18.0479
            17  S4a S    35.1336  -17.3510
            18  C1a C    36.3183  -18.0479
            19  O3c O    36.2486  -16.5147
            20  O3c O    33.8792  -16.5147
            21  C1b C    20.4294  -15.9572
            22  C1b C    21.6141  -13.8666
            23  C1a C    19.2447  -15.2603
            24  C1a C    20.4294  -13.1697
            25  O1a O    28.8617  -13.8666
            26  C6a C    32.3059  -21.2791
            27  C2b C    33.4906  -21.9760
            28  O6a O    31.1212  -21.9760
            29  O6a O    32.3059  -19.8853
            30  C2b C    34.6752  -21.2791
            31  C6a C    35.8599  -21.9760
            32  O6a O    37.0446  -21.2791
            33  O6a O    35.8599  -23.3697
            34  C8x C    32.4855  -15.9572
            35  C8y C    32.4855  -17.3510
            36  C8x C    31.3008  -18.0479
            37  C8x C    30.0464  -17.3510
            38  C8y C    30.0464  -15.9572
            39  C8x C    31.3008  -15.2603
            40  C1c C    28.8617  -15.2603
            41  C1b C    27.6770  -15.9572
            42  C1b C    26.4923  -15.2603
            43  C1b C    25.2379  -15.9572
            44  N1c N    24.0532  -15.2603
            45  C1b C    22.8685  -15.9572
            46  C1b C    21.6141  -15.2603
            47  C1b C    20.4294  -15.9572
            48  C1a C    19.2447  -15.2603
            49  C1b C    24.0532  -13.8666
            50  C1b C    22.8685  -13.1697
            51  C1b C    21.6141  -13.8666
            52  C1a C    20.4294  -13.1697
            53  O1a O    28.8617  -13.8666
            54  N1b N    33.6702  -18.0479
            55  S4a S    35.1336  -17.3510
            56  C1a C    36.3183  -18.0479
            57  O3c O    36.2486  -16.5147
            58  O3c O    33.8792  -16.5147
BOND        57
            1    26  27 1
            2    26  28 1
            3    26  29 2
            4    27  30 2
            5    30  31 1
            6    31  32 1
            7    31  33 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    5   7 1
            15    7   8 1
            16    8   9 1
            17    9  10 1
            18   10  11 1
            19   11  12 1
            20   12  13 1
            21   11  14 1
            22   14  15 1
            23    2  16 1
            24   16  17 1
            25   17  18 1
            26   17  19 2
            27   17  20 2
            28   13  21 1
            29   15  22 1
            30   21  23 1
            31   22  24 1
            32    7  25 1 #Up
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   38  39 2
            38   34  39 1
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   44  49 1
            47   49  50 1
            48   35  54 1
            49   54  55 1
            50   55  56 1
            51   55  57 2
            52   55  58 2
            53   46  47 1
            54   50  51 1
            55   47  48 1
            56   51  52 1
            57   40  53 1 #Up


entry: D02993
name: --- - Arzoxifene hydrochloride (USAN)
formula: C28H29NO4S. HCl
remark: Therapeutic category: 3999
activity:
Treatment of symptoms associated with uterine fibroids, endometriosis, and dysfunctional uterine bleeding; In the treatment of estrogen receptor positive recurrent/metastatic breast cancer; As an adjuvant to breast cancer therapy [selective estrogen receptor modulator]

kcf:
ATOM        35
            1   C8y C    21.8990  -14.1257
            2   C8x C    21.8990  -15.5300
            3   C8x C    23.1149  -16.2320
            4   C8y C    24.3311  -15.5300
            5   C8y C    24.3311  -14.1257
            6   C8x C    23.1149  -13.4236
            7   C8y C    25.6667  -15.9638
            8   C8y C    26.4920  -14.8278
            9   S2x S    25.6667  -13.6918
            10  C8y C    27.8669  -14.8278
            11  C8x C    28.5690  -16.0439
            12  C8x C    29.9732  -16.0439
            13  C8y C    30.6754  -14.8278
            14  C8x C    29.9732  -13.6117
            15  C8x C    28.5690  -13.6117
            16  O1a O    20.6829  -13.4236
            17  O2a O    32.0543  -14.8274
            18  C1a C    32.7282  -13.6426
            19  O2a O    25.6667  -17.3638
            20  C8y C    24.4735  -18.0528
            21  C8x C    23.2840  -17.3661
            22  C8x C    22.0716  -18.0661
            23  C8y C    22.0716  -19.4661
            24  C8x C    23.2610  -20.1528
            25  C8x C    24.4735  -19.4528
            26  O2a O    20.8376  -20.1600
            27  C1b C    19.6251  -19.4600
            28  C1b C    18.4127  -20.1600
            29  N1y N    17.2003  -19.4600
            30  C1x C    17.2003  -18.0601
            31  C1x C    15.9878  -17.3601
            32  C1x C    14.7754  -18.0601
            33  C1x C    14.7754  -19.4600
            34  C1x C    15.9878  -20.1600
            35  X   Cl   37.6600  -17.1500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            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    1  16 1
            19   13  17 1
            20   17  18 1
            21    7  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
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   29  34 1


entry: D02995
name: --- - Asenapine maleate (USAN)
formula: C17H16ClNO. C4H4O4
remark: Therapeutic category: 1179
activity:
Treatment of psychosis [dopamine/serotonin antagonist with antagonism to D1, D2, D3, and D4 and 5-HT1A, 5-HT2A, 5-HT2C, 5-HT6, and 5-HT7 receptors as well as histamine H1 and alpha1 and alpha2 adrenergic receptors]

kcf:
ATOM        28
            1   C8y C    24.1718  -15.1922
            2   C1y C    25.0793  -16.2393
            3   C1y C    26.4755  -16.2393
            4   C8y C    27.3132  -15.1224
            5   C8y C    24.4511  -13.7960
            6   C8y C    26.9641  -13.7960
            7   O2x O    25.7076  -13.1678
            8   C8x C    28.0112  -12.8187
            9   C8x C    29.3376  -13.1678
            10  C8x C    29.6866  -14.5639
            11  C8x C    28.6395  -15.5412
            12  C8x C    22.8455  -15.6110
            13  C8y C    21.7984  -14.7035
            14  C8x C    22.0776  -13.3074
            15  C8x C    23.4040  -12.8885
            16  C1x C    26.9641  -17.5656
            17  N1y N    25.8472  -18.4033
            18  C1x C    24.6605  -17.5656
            19  X   Cl   20.4720  -15.1224
            20  C1a C    25.8472  -19.7995
            21  O6a O    31.5016  -16.3789
            22  C6a C    32.8279  -16.3789
            23  O6a O    33.5260  -17.4958
            24  C2b C    33.5260  -15.1922
            25  C2b C    35.1316  -15.1922
            26  C6a C    35.8297  -16.3789
            27  O6a O    37.2258  -16.3789
            28  O6a O    35.2014  -17.5656
BOND        30
            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     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21    2  18 1
            22   13  19 1
            23   17  20 1
            24   21  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   26  28 1


