# drugs

entry: D02996
name: --- - Asoprisnil (USAN)
formula: C28H35NO4
activity: Treatment of endometriosis and uterine fibroids; Possible adjunct to hormone replacement therapy
remark: Therapeutic category: 2479
kcf:
ATOM        33
            1   C2y C    28.3389  -18.0465
            2   C1y C    29.4579  -18.7458
            3   C1y C    28.3389  -16.6477
            4   C2y C    27.0800  -18.7458
            5   C1y C    30.7169  -18.0465
            6   C1x C    29.4579  -20.0747
            7   C1x C    29.5279  -16.0182
            8   C8y C    27.1499  -15.9483
            9   C2y C    27.0800  -20.0747
            10  C1x C    25.9610  -18.0465
            11  C1z C    30.7168  -16.7176
            12  C1x C    28.2690  -20.7741
            13  C8x C    27.1499  -14.6194
            14  C8x C    25.9610  -16.6477
            15  C2x C    25.9610  -20.7741
            16  C1x C    24.7720  -18.7458
            17  C8x C    25.9610  -13.9201
            18  C8x C    24.7720  -15.9483
            19  C5x C    24.7720  -20.0747
            20  C8y C    24.7720  -14.6194
            21  O5x O    23.5830  -20.7741
            22  C1a C    30.7168  -15.0391
            23  C1x C    33.0248  -18.0465
            24  C1x C    33.0248  -16.7176
            25  C1z C    31.9058  -16.0882
            26  O2a O    31.9058  -14.7593
            27  C2b C    23.5578  -13.9249
            28  N2b N    22.3704  -14.6174
            29  O1b O    21.1827  -13.9385
            30  C1a C    30.6967  -14.0892
            31  C1b C    33.1182  -15.3882
            32  O2a O    34.5182  -15.3882
            33  C1a C    35.2110  -14.1881
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   6 1
            5     3   7 1
            6     3   8 1 #Up
            7     4   9 1
            8     4  10 1
            9     6  12 1
            10    8  13 2
            11    8  14 1
            12    9  15 2
            13   10  16 1
            14   13  17 1
            15   14  18 2
            16   15  19 1
            17   17  20 2
            18   19  21 2
            19    7  11 1
            20    9  12 1
            21   16  19 1
            22   18  20 1
            23   11  22 1 #Up
            24   23  24 1
            25   24  25 1
            26   11  25 1
            27   25  26 1 #Up
            28    5  11 1
            29    5  23 1
            30    2   5 1
            31   20  27 1
            32   27  28 2
            33   28  29 1
            34   26  30 1
            35   25  31 1 #Down
            36   31  32 1
            37   32  33 1


entry: D02998
name: --- - Aspartocin (USAN)
formula: C42H64N12O12S2
activity: Antibacterial
kcf:
ATOM        68
            1   C1b C    33.4639  -24.2640
            2   C1y C    27.4138  -17.9387
            3   C1x C    28.6292  -17.2391
            4   S3x S    29.8449  -17.9387
            5   S3x S    31.0605  -17.2391
            6   C1x C    32.2690  -17.9387
            7   C1y C    33.4844  -17.2391
            8   N1x N    34.7001  -17.9387
            9   C5x C    27.4138  -19.3523
            10  O5x O    26.1947  -20.0520
            11  C5x C    35.9198  -17.2406
            12  C1y C    37.1379  -17.9416
            13  O5x O    35.9215  -15.8342
            14  N1x N    37.1362  -19.3552
            15  C5x C    35.9166  -20.0533
            16  C1y C    35.9149  -21.4527
            17  O5x O    34.6984  -19.3523
            18  N1x N    34.6950  -22.1650
            19  C5x C    33.4770  -21.4569
            20  C1y C    32.2573  -22.1621
            21  O5x O    33.4787  -20.0504
            22  N1x N    31.0462  -21.4541
            23  C5x C    29.8266  -22.1592
            24  C1y C    28.6084  -21.4512
            25  N1x N    28.6101  -20.0447
            26  O5x O    29.8249  -23.5586
            27  C1c C    32.2538  -23.5615
            28  C1a C    31.0218  -24.2692
            29  N1a N    26.2196  -17.2478
            30  C1b C    27.3887  -22.1564
            31  C8y C    27.3870  -23.5557
            32  C8x C    26.1786  -24.2495
            33  C8x C    26.1769  -25.6488
            34  C8y C    27.3880  -26.3500
            35  C8x C    28.6006  -25.6517
            36  C8x C    28.6023  -24.2524
            37  O1a O    27.3864  -27.7559
            38  C1b C    37.1279  -22.1501
            39  C5a C    38.3385  -21.4481
            40  N1a N    39.5517  -22.1455
            41  O5a O    38.3359  -20.0475
            42  C1b C    38.3576  -17.2435
            43  C5a C    39.5756  -17.9446
            44  N1a N    40.7944  -17.2390
            45  O5a O    39.5774  -19.3466
            46  C5a C    33.4844  -15.8398
            47  O5a O    34.6964  -15.1400
            48  N1y N    32.2728  -15.1400
            49  C1y C    32.2728  -13.7408
            50  C1x C    30.9421  -13.3084
            51  C1x C    30.1196  -14.4405
            52  C1x C    30.9421  -15.5725
            53  C5a C    33.4844  -13.0412
            54  N1b N    34.6861  -13.7338
            55  O5a O    33.4839  -11.6381
            56  C1c C    35.8907  -13.0372
            57  C5a C    37.0901  -13.7288
            58  N1b N    38.2765  -13.0428
            59  C1b C    39.4711  -13.7316
            60  C5a C    40.6600  -13.0443
            61  N1a N    41.8532  -13.7324
            62  C1b C    35.8896  -11.6201
            63  C1c C    37.1168  -10.9103
            64  C1a C    37.1155   -9.5201
            65  O5a O    37.0910  -15.1200
            66  C1a C    38.3213  -11.6044
            67  O5a O    40.6591  -11.6200
            68  C1a C    33.4639  -25.6640
BOND        70
            1    24  25 1
            2     3   4 1
            3    23  26 2
            4     7   8 1
            5     2   9 1
            6    14  15 1
            7     4   5 1
            8    15  16 1
            9    20  27 1
            10   27   1 1
            11    9  10 2
            12   15  17 2
            13    9  25 1
            14   16  18 1
            15    2   3 1
            16   18  19 1
            17    8  11 1
            18   19  20 1
            19    5   6 1
            20   19  21 2
            21   11  12 1
            22   22  23 1
            23   11  13 2
            24   23  24 1
            25    6   7 1
            26   12  14 1
            27   27  28 1 #Down
            28    2  29 1 #Up
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 2
            33   34  35 1
            34   35  36 2
            35   36  31 1
            36   34  37 1
            37   24  30 1 #Down
            38   20  22 1
            39   38  39 1
            40   39  40 1
            41   39  41 2
            42   16  38 1 #Down
            43   42  43 1
            44   43  44 1
            45   43  45 2
            46   12  42 1 #Down
            47   46  47 2
            48   46  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   48  52 1
            54   53  54 1
            55   53  55 2
            56   54  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   49  53 1 #Up
            63    7  46 1 #Up
            64   56  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   57  65 2
            68   63  66 1
            69   60  67 2
            70    1  68 1


entry: D02999
name: --- - Asperlin (USAN)
formula: C10H12O5
activity: Antibacterial; Antineoplastic
kcf:
ATOM        15
            1   C1y C    12.5300  -16.5200
            2   O7x O    12.5300  -17.9200
            3   C7x C    13.7424  -18.6200
            4   C2x C    14.9549  -17.9200
            5   C2x C    14.9549  -16.5200
            6   C1y C    13.7424  -15.8200
            7   O7x O    13.7424  -20.0200
            8   C1a C    16.1673  -14.4200
            9   C7a C    14.9549  -13.7200
            10  O7a O    13.7424  -14.4200
            11  O7a O    14.9549  -12.3200
            12  C1y C    11.3176  -15.8200
            13  C1y C    10.1051  -16.5200
            14  C1a C     8.8927  -15.8200
            15  O2x O    10.1051  -15.1200
BOND        16
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     3   7 2
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    9  11 2
            11    2   1 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   12  15 1


entry: D03001
name: --- - Atevirdine mesylate (USAN)
formula: C22H26N4O2. CH4SO3
activity: Antiviral
remark: Therapeutic category: 6250
comment: nonnucleoside reverse transcriptase inhibitor (NNRTI)
kcf:
ATOM        33
            1   C5a C    26.1054  -19.9617
            2   O5a O    26.1054  -21.3573
            3   N1y N    22.4766  -17.8681
            4   C1x C    22.4766  -19.2637
            5   C1x C    23.6629  -19.9617
            6   N1y N    24.9191  -19.2637
            7   C1x C    24.9191  -17.8681
            8   C1x C    23.6629  -17.1702
            9   C8y C    21.2651  -17.1751
            10  N5x N    21.2593  -15.7749
            11  C8x C    20.0478  -15.0821
            12  C8x C    18.7720  -15.7849
            13  C8x C    18.7778  -17.1851
            14  C8y C    20.0593  -17.8780
            15  N1b N    20.0648  -19.2634
            16  C1b C    18.8362  -19.9795
            17  C1a C    17.6259  -19.2874
            18  C2y C    27.3292  -19.2618
            19  C2x C    27.3292  -17.8618
            20  C1x C    28.6607  -19.6944
            21  C8y C    29.4836  -18.5618
            22  C8y C    28.6607  -17.4292
            23  C8x C    30.8759  -18.5555
            24  C8x C    31.4453  -17.2065
            25  C8y C    30.6224  -16.1439
            26  C8x C    29.2301  -16.1502
            27  O2a O    31.2190  -14.9193
            28  C1a C    32.6172  -14.8908
            29  O3c O    35.7715  -18.5362
            30  S4a S    35.7715  -19.9353
            31  C1a C    34.3725  -19.9353
            32  O1d O    37.1707  -19.9353
            33  O3c O    35.7715  -21.3343
BOND        35
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     6   1 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    1  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   19  22 1
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   29  30 2
            33   30  31 1
            34   30  32 1
            35   30  33 2


entry: D03002
name: --- - Atipamezole (USAN) - Antisedan (TN)
formula: C14H16N2
activity: Antagonist [alpha2-receptor]
kcf:
ATOM        16
            1   C8x C    25.2700  -14.7000
            2   C8x C    25.2700  -16.1000
            3   C8x C    26.5300  -16.8000
            4   C8y C    27.7200  -16.1000
            5   C8y C    27.7200  -14.7000
            6   C8x C    26.5300  -14.0000
            7   C1x C    29.0500  -16.5200
            8   C1x C    29.0500  -14.2800
            9   C1z C    29.8900  -15.4000
            10  C8y C    30.5900  -16.5900
            11  C1a C    31.9900  -14.1400
            12  C1b C    30.5900  -14.1400
            13  C8x C    31.9900  -16.5900
            14  N4x N    30.1700  -17.9200
            15  C8x C    31.2900  -18.7600
            16  N5x N    32.4100  -17.9200
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     7   9 1
            10    9   8 1
            11    9  10 1
            12   11  12 1
            13    9  12 1
            14   13  10 2
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   13  16 1


entry: D03003
name: --- - Atiprimod dihydrochloride (USAN)
formula: C22H44N2. 2HCl
activity: Anti-arthritic; Anti-inflammatory
kcf:
ATOM        26
            1   C1x C    12.8800  -13.8600
            2   C1x C    14.2800  -13.8600
            3   C1z C    14.9800  -12.6476
            4   C1x C    14.2800  -11.4351
            5   C1x C    12.8800  -11.4351
            6   C1z C    12.1800  -12.6476
            7   C1x C    15.6800  -13.8600
            8   C1x C    17.0494  -13.5689
            9   N1y N    17.1958  -12.1766
            10  C1x C    15.9168  -11.6072
            11  C1b C    11.4800  -11.4351
            12  C1b C    11.4800  -13.8600
            13  C1b C    10.0800  -11.4351
            14  C1b C    10.0800  -13.8600
            15  C1a C     9.3690  -10.2040
            16  C1a C     9.3800  -15.0724
            17  C1b C    18.4324  -11.4800
            18  C1b C    19.6449  -12.1800
            19  C1b C    20.8573  -11.4800
            20  N1c N    22.0697  -12.1800
            21  C1b C    23.2822  -11.4800
            22  C1a C    24.4946  -12.1800
            23  C1b C    22.0697  -13.5800
            24  C1a C    20.8573  -14.2800
            25  X   Cl   28.9800  -14.3500
            26  X   Cl   28.9800  -14.3500
BOND        25
            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 1
            11    3  10 1
            12    6  11 1
            13    6  12 1
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   14  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1


entry: D03004
name: --- - Atiprimod dimaleate (USAN)
formula: C22H44N2. (C4H4O4)2
activity: Anti-arthritic; Anti-inflammatory; Immunomodulator
kcf:
ATOM        40
            1   C1x C    15.8393  -19.6137
            2   C1x C    17.2324  -19.6137
            3   C1z C    17.9289  -18.4073
            4   C1x C    17.2324  -17.2009
            5   C1x C    15.8393  -17.2009
            6   C1z C    15.1429  -18.4073
            7   C1x C    18.6254  -19.6137
            8   C1x C    19.9880  -19.3240
            9   N1y N    20.1337  -17.9387
            10  C1x C    18.8610  -17.3721
            11  C1b C    14.4464  -17.2009
            12  C1b C    14.4464  -19.6137
            13  C1b C    13.0533  -17.2009
            14  C1b C    13.0533  -19.6137
            15  C1a C    12.3459  -15.9760
            16  C1a C    12.3568  -20.8201
            17  C1b C    21.3640  -17.2456
            18  C1b C    22.5705  -17.9421
            19  C1b C    23.7769  -17.2456
            20  N1c N    24.9832  -17.9421
            21  C1b C    26.1897  -17.2456
            22  C1a C    27.3961  -17.9421
            23  C1b C    24.9832  -19.3351
            24  C1a C    23.7769  -20.0316
            25  C2b C    23.8781  -21.8958
            26  C2b C    25.6162  -21.8958
            27  C6a C    26.3113  -23.0776
            28  C6a C    23.1830  -23.0776
            29  O6a O    21.7926  -23.0776
            30  O6a O    27.6322  -23.0776
            31  O6a O    25.6162  -24.2594
            32  O6a O    23.8781  -24.2594
            33  C2b C    23.8781  -21.8958
            34  C2b C    25.6162  -21.8958
            35  C6a C    26.3113  -23.0776
            36  O6a O    27.6322  -23.0776
            37  O6a O    25.6162  -24.2594
            38  C6a C    23.1830  -23.0776
            39  O6a O    21.7926  -23.0776
            40  O6a O    23.8781  -24.2594
BOND        39
            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 1
            11    3  10 1
            12    6  11 1
            13    6  12 1
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   14  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
            26   25  26 2
            27   26  27 1
            28   25  28 1
            29   28  29 1
            30   27  30 2
            31   27  31 1
            32   28  32 2
            33   33  34 2
            34   34  35 1
            35   33  38 1
            36   38  39 1
            37   35  36 2
            38   35  37 1
            39   38  40 2


entry: D03005
name: --- - Atiprosin maleate (USAN)
formula: C20H29N3. C4H4O4
activity: Antihypertensive
kcf:
ATOM        31
            1   C8x C    12.0400  -21.2800
            2   C8x C    12.0400  -22.6800
            3   C8x C    13.2524  -23.3800
            4   C8y C    14.4649  -22.6800
            5   C8y C    14.4649  -21.2800
            6   C8x C    13.2524  -20.5800
            7   N4y N    15.7964  -23.1126
            8   C8y C    16.6193  -21.9800
            9   C8y C    15.7964  -20.8474
            10  C1x C    16.3658  -24.3916
            11  C1x C    17.7581  -24.5379
            12  C1y C    18.5810  -23.4053
            13  C1y C    18.0116  -22.1263
            14  N1y N    19.9734  -23.5517
            15  C1x C    20.7963  -22.4190
            16  C1x C    20.2268  -21.1401
            17  N1y N    18.8345  -20.9937
            18  C1a C    16.2275  -19.5206
            19  C1b C    18.2667  -19.7183
            20  C1a C    19.0805  -18.5984
            21  C1c C    20.5269  -24.7956
            22  C1a C    21.9008  -24.9401
            23  C1a C    19.7056  -25.9258
            24  O6a O    25.8317  -23.1519
            25  C6a C    27.2004  -23.1519
            26  O6a O    27.8846  -24.3371
            27  C2b C    27.8846  -21.9666
            28  C2b C    29.5270  -21.9666
            29  C6a C    30.2210  -23.1682
            30  O6a O    31.5800  -23.1679
            31  O6a O    29.5414  -24.3453
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    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  13 1
            16   12  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21    9  18 1
            22   17  19 1
            23   19  20 1
            24   14  21 1
            25   21  22 1
            26   21  23 1
            27   24  25 1
            28   25  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   29  31 1


entry: D03007
name: --- - Atolide (USAN)
formula: C18H23N3O
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        22
            1   C8y C    20.8433  -25.3944
            2   C8y C    20.8503  -23.9932
            3   C8x C    19.6395  -23.2829
            4   C8y C    18.4216  -23.9810
            5   C8x C    18.4145  -25.3822
            6   C8x C    19.6253  -26.0854
            7   C8x C    26.8915  -27.4785
            8   C8x C    26.8915  -26.0773
            9   C8y C    25.6743  -25.3802
            10  C8y C    24.4640  -26.0773
            11  C8x C    24.4640  -27.4785
            12  C8x C    25.6743  -28.1827
            13  C5a C    23.2654  -25.3873
            14  N1b N    22.0543  -26.0844
            15  O5a O    23.2637  -23.9861
            16  N1a N    25.6730  -24.0101
            17  N1c N    17.2162  -23.2786
            18  C1b C    17.2157  -21.8772
            19  C1a C    16.0030  -21.1777
            20  C1a C    14.7914  -23.2795
            21  C1b C    16.0041  -23.9790
            22  C1a C    22.0668  -23.3004
BOND        23
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     2   3 1
            6     3   4 2
            7    13  15 2
            8     4   5 1
            9     5   6 2
            10    7   8 2
            11    8   9 1
            12    9  10 2
            13   10  11 1
            14   11  12 2
            15   12   7 1
            16    6   1 1
            17    9  16 1
            18    4  17 1
            19   18  17 1
            20   18  19 1
            21   20  21 1
            22   17  21 1
            23    2  22 1


entry: D03008
name: --- - Atosiban (USAN)
formula: C43H67N11O12S2
activity: Antagonist [oxytocin]
kcf:
ATOM        68
            1   C1y C    18.1982  -18.9124
            2   N1x N    18.1982  -17.6023
            3   C1x C    19.3235  -19.5702
            4   C5x C    19.3350  -16.9503
            5   S3x S    20.4601  -18.9124
            6   C1y C    19.3350  -15.6403
            7   O5x O    20.4601  -17.6023
            8   S3x S    21.5912  -19.5702
            9   N1x N    18.1982  -14.9881
            10  C1x C    22.7223  -18.9124
            11  C5x C    18.1982  -13.6839
            12  C1x C    23.8591  -19.5702
            13  C1y C    20.1947  -12.9626
            14  O5x O    17.0669  -13.0261
            15  C5x C    24.9903  -18.9124
            16  N1x N    22.0413  -13.6898
            17  C1c C    20.1420  -11.2588
            18  N1x N    26.1212  -19.5702
            19  O5x O    24.9903  -17.6023
            20  C5x C    23.8996  -12.9626
            21  C1a C    19.0226  -10.5811
            22  C1y C    27.2583  -18.9124
            23  C1y C    26.1443  -13.6898
            24  O5x O    23.8412  -11.6585
            25  C5x C    27.2583  -17.6023
            26  C1c C    27.4081  -13.0319
            27  N1x N    26.1212  -16.9503
            28  O5x O    28.3892  -16.9503
            29  C1b C    28.5971  -13.6205
            30  C1a C    29.7340  -12.9684
            31  C1b C    20.4601  -14.9881
            32  C5a C    21.5912  -15.6403
            33  N1a N    22.7223  -14.9881
            34  O5a O    21.5912  -16.9503
            35  O1a O    21.3782  -10.5706
            36  N1y N    17.0669  -20.8745
            37  C1y C    17.4882  -22.1093
            38  C5a C    17.0669  -19.5702
            39  C1x C    15.7512  -20.8975
            40  C1x C    16.4378  -22.8998
            41  O5a O    15.9358  -18.9124
            42  C1x C    15.3704  -22.1498
            43  C5a C    18.6194  -22.7615
            44  N1b N    19.7504  -22.1093
            45  O5a O    18.6194  -24.0773
            46  C1c C    20.8873  -22.7615
            47  C5a C    20.8873  -24.0773
            48  N1b N    22.0183  -24.7293
            49  O5a O    19.7504  -24.7293
            50  C1b C    23.1494  -24.0773
            51  C5a C    24.3476  -24.7701
            52  N1a N    25.5589  -24.0719
            53  O5a O    24.3467  -26.1558
            54  C1b C    22.0183  -22.1093
            55  C1b C    23.1494  -22.7615
            56  C1b C    24.2861  -22.1093
            57  N1a N    25.4666  -22.7951
            58  C1b C    28.3892  -19.5702
            59  C8y C    29.5203  -18.9124
            60  C8x C    30.6457  -19.5644
            61  C8x C    29.5145  -17.5966
            62  C8x C    31.7825  -18.9124
            63  C8x C    30.6457  -16.9503
            64  C8y C    31.7825  -17.5966
            65  O2a O    32.9137  -16.9503
            66  C1b C    34.1246  -17.6570
            67  C1a C    35.3433  -16.9613
            68  C1a C    27.3935  -11.6168
BOND        70
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   25  27 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    6  31 1 #Up
            35   17  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  42 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 2
            53   37  43 1 #Down
            54    1  38 1 #Up
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   46  54 1 #Up
            59   58  59 1
            60   59  60 2
            61   59  61 1
            62   60  62 1
            63   61  63 2
            64   62  64 2
            65   64  65 1
            66   63  64 1
            67   65  66 1
            68   66  67 1
            69   22  58 1 #Up
            70   26  68 1 #Up


entry: D03009
name: --- - Atrasentan hydrochloride (USAN)
formula: C29H38N2O6. HCl
activity:
Palliative treatment of bone pain due to metastatic prostate cancer and disease progression [endothelin (ETA) receptor antagonist]

kcf:
ATOM        38
            1   C1y C    26.0400  -21.0700
            2   C1x C    26.0400  -19.6700
            3   C8y C    22.4000  -21.7700
            4   C8y C    22.4000  -23.1700
            5   C8x C    23.5900  -23.8700
            6   C8x C    24.8500  -23.1700
            7   C8y C    24.8500  -21.7700
            8   C8x C    23.5900  -21.0700
            9   O2x O    21.0700  -21.3500
            10  C1x C    20.2300  -22.4700
            11  O2x O    21.0700  -23.5900
            12  C1y C    27.3700  -21.4900
            13  C1y C    28.2100  -20.3700
            14  N1y N    27.3700  -19.2500
            15  C6a C    27.7900  -22.8200
            16  C8y C    29.6100  -20.3700
            17  O6a O    29.1900  -22.8200
            18  O6a O    26.9500  -23.9400
            19  C8x C    30.3100  -21.5600
            20  C8x C    31.7100  -21.5600
            21  C8y C    32.4100  -20.3700
            22  C8x C    31.7100  -19.1800
            23  C8x C    30.3100  -19.1800
            24  O2a O    33.8100  -20.3700
            25  C1a C    34.5100  -21.5600
            26  C1b C    27.3700  -17.8500
            27  C5a C    26.1576  -17.1500
            28  N1c N    24.9621  -17.8404
            29  O5a O    26.1575  -15.7502
            30  C1b C    23.7747  -17.1549
            31  C1b C    24.9620  -19.2497
            32  C1b C    23.7706  -19.9378
            33  C1b C    22.5855  -19.2536
            34  C1a C    21.3931  -19.9423
            35  C1b C    22.5835  -17.8429
            36  C1b C    21.3940  -17.1562
            37  C1a C    20.2039  -17.8435
            38  X   Cl   32.7600  -24.3600
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     3   9 1
            9     9  10 1
            10   10  11 1
            11    4  11 1
            12    1   7 1 #Up
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    2  14 1
            17   12  15 1 #Down
            18   13  16 1 #Up
            19   15  17 1
            20   15  18 2
            21   16  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   16  23 1
            27   21  24 1
            28   24  25 1
            29   14  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  35 1
            39   35  36 1
            40   36  37 1


entry: D03010
name: --- - Atreleuton (USAN)
formula: C16H15FN2O2S
activity: Anti-asthmatic; Inhibitor [5-lipoxygenase]
kcf:
ATOM        22
            1   C8x C    13.4400  -17.5000
            2   C8y C    13.4400  -18.9000
            3   C8x C    14.6524  -19.6000
            4   C8x C    15.8649  -18.9000
            5   C8y C    15.8649  -17.5000
            6   C8x C    14.6524  -16.8000
            7   C8x C    18.2897  -18.9000
            8   C8y C    18.2897  -17.5000
            9   C1b C    17.0773  -16.8000
            10  C8x C    19.6212  -19.3326
            11  C8y C    20.4441  -18.2000
            12  S2x S    19.6212  -17.0674
            13  X   F    12.2276  -19.6000
            14  C3b C    21.8400  -18.2000
            15  C3b C    23.2400  -18.2000
            16  C1c C    24.6400  -18.2000
            17  C1a C    25.3400  -16.9876
            18  N1c N    25.3400  -19.4124
            19  C5a C    26.7400  -19.4124
            20  O5a O    27.4400  -18.2000
            21  O1b O    24.6400  -20.6249
            22  N1a N    27.4400  -20.6249
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 1
            14    2  13 1
            15   11  14 1
            16   14  15 3
            17   15  16 1
            18   16  17 1
            19   18  19 1
            20   19  20 2
            21   18  21 1
            22   22  19 1
            23   16  18 1 #Up


entry: D03011
name: --- - Atropine oxide hydrochloride (USAN)
formula: C17H23NO4. HCl
activity: Anticholinergic
kcf:
ATOM        23
            1   X   Cl   32.2700  -19.6000
            2   C1x C    19.2038  -19.7208
            3   C1x C    19.5319  -18.5491
            4   C1y C    20.3755  -19.4396
            5   C1y C    20.7036  -18.2679
            6   N2y N    19.4382  -16.9556
            7   C1x C    22.2502  -19.4396
            8   C1x C    21.9690  -18.2679
            9   C1y C    23.2813  -20.0020
            10  O7a O    24.3593  -20.8925
            11  C7a C    25.5779  -20.8925
            12  C1c C    26.1872  -19.8145
            13  O7a O    26.1872  -22.0173
            14  C8y C    27.4058  -19.8145
            15  C1b C    25.5779  -18.7834
            16  O1a O    26.1872  -17.7055
            17  C8x C    28.1120  -21.0382
            18  C8x C    29.5120  -21.0385
            19  C8x C    30.2122  -19.8262
            20  C8x C    29.5061  -18.6025
            21  C8x C    28.1061  -18.6022
            22  C1a C    18.6891  -15.7714
            23  O3a O    18.2089  -17.5683
BOND        24
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14   15  16 1
            15    5   6 1
            16    8   9 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    6  22 1
            24    6  23 2


entry: D03012
name: --- - Avasimibe (USAN)
formula: C29H43NO4S
activity: Anti-atherosclerotic; Hypolipidemic [acyl-CoA:cholesterol acyltransferase (ACAT) inhibitor]
kcf:
ATOM        35
            1   C8x C    19.7400  -16.9400
            2   C8x C    19.7400  -18.3400
            3   C8y C    20.9524  -19.0400
            4   C8y C    22.1649  -18.3400
            5   C8y C    22.1649  -16.9400
            6   C8x C    20.9524  -16.2400
            7   C1c C    23.3960  -16.2290
            8   C1a C    24.6012  -16.9247
            9   C1a C    23.3957  -14.8401
            10  C1c C    20.9524  -20.4398
            11  C1a C    19.7232  -21.1497
            12  C1a C    22.1480  -21.1302
            13  O2a O    23.3960  -19.0510
            14  S4a S    24.6012  -18.3553
            15  N1b N    25.7835  -19.0381
            16  O3c O    25.8136  -17.6553
            17  O3c O    23.3887  -17.6553
            18  C5a C    26.9724  -18.3400
            19  C1b C    28.1849  -19.0400
            20  C8y C    29.5849  -19.0400
            21  C8y C    30.2909  -20.2633
            22  C8x C    31.6909  -20.2634
            23  C8y C    32.3911  -19.0511
            24  C8x C    31.6851  -17.8279
            25  C8y C    30.2851  -17.8277
            26  C1c C    29.6014  -16.6426
            27  C1a C    28.2101  -16.6423
            28  C1a C    30.2964  -15.4398
            29  C1c C    29.6099  -21.4424
            30  C1a C    28.2102  -21.4422
            31  C1a C    30.3002  -22.6380
            32  C1c C    33.8100  -19.0515
            33  C1a C    34.5153  -17.8306
            34  C1a C    34.5047  -20.2555
            35  O5a O    26.9672  -16.9401
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     7   9 1
            10    3  10 1
            11   10  11 1
            12   10  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   21  29 1
            31   29  30 1
            32   29  31 1
            33   23  32 1
            34   32  33 1
            35   32  34 1
            36   18  35 2


entry: D03014
name: --- - Avitriptan fumarate (USAN)
formula: C22H30N6O3S. C4H4O4
activity: Antimigraine
remark: Therapeutic category: 2160
kcf:
ATOM        40
            1   C8y C    19.4270  -21.7955
            2   C8y C    19.4329  -23.2021
            3   C8y C    20.7636  -21.3637
            4   C8x C    18.2189  -21.0837
            5   N4x N    20.7693  -23.6282
            6   C8x C    18.2131  -23.8966
            7   C8x C    21.5865  -22.4901
            8   C8y C    16.9993  -21.7897
            9   C8x C    17.0050  -23.1962
            10  C1b C    15.7794  -21.0951
            11  S4a S    14.5713  -21.8014
            12  N1b N    13.3632  -21.1011
            13  O3c O    15.5635  -22.8052
            14  O3c O    13.5732  -22.8052
            15  C1a C    12.1491  -21.8071
            16  C1b C    20.7636  -19.9637
            17  C1b C    22.0017  -19.2488
            18  C1b C    22.0018  -17.8502
            19  N1y N    23.1979  -17.1595
            20  C1x C    24.3853  -17.8450
            21  C1x C    25.5977  -17.1450
            22  N1y N    25.5977  -15.7450
            23  C1x C    24.4103  -15.0595
            24  C1x C    23.1979  -15.7595
            25  C8y C    26.8245  -15.0365
            26  N5x N    28.0319  -15.7334
            27  C8x C    29.2442  -15.0333
            28  N5x N    29.2441  -13.6333
            29  C8x C    28.0368  -12.9364
            30  C8y C    26.8244  -13.6365
            31  O2a O    25.6071  -12.9337
            32  C1a C    24.3975  -13.6322
            33  O6a O    24.6639  -22.6583
            34  C6a C    25.8796  -21.9587
            35  C2b C    27.0951  -22.6512
            36  C2b C    28.3037  -21.9516
            37  C6a C    29.5194  -22.6440
            38  O6a O    30.7352  -21.9445
            39  O6a O    29.5123  -24.0506
            40  O6a O    25.8766  -20.5522
BOND        42
            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 1
            12   11  13 2
            13   11  14 2
            14   12  15 1
            15    5   7 1
            16    8   9 2
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   30  31 1
            35   31  32 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   34  40 2


entry: D03015
name: --- - Avobenzone (USP)
formula: C20H22O3
activity: Sunscreen
comment: Comonent of Shade uvaguard (TN)
kcf:
ATOM        23
            1   C8y C    27.0168  -15.1357
            2   C5a C    28.2449  -14.4118
            3   C8x C    25.7825  -14.4310
            4   C8x C    27.0168  -16.5575
            5   C1b C    29.4858  -15.1293
            6   O5a O    28.2384  -13.2210
            7   C8x C    24.5674  -15.1357
            8   C8x C    25.7825  -17.2751
            9   C5a C    29.4981  -16.5640
            10  C8y C    24.5674  -16.5575
            11  C8y C    30.7838  -17.2685
            12  O5a O    28.3537  -17.2685
            13  C1d C    23.3459  -17.2555
            14  C8x C    30.7904  -18.6709
            15  C8x C    31.9990  -16.5704
            16  C8x C    31.9990  -19.3820
            17  C8x C    33.2840  -17.2621
            18  C8y C    33.2205  -18.6709
            19  O2a O    34.4420  -19.3690
            20  C1a C    35.6188  -18.6828
            21  C1a C    22.1105  -16.5353
            22  C1a C    23.4094  -18.6235
            23  C1a C    22.1373  -17.9533
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    8  10 1
            20   17  18 1
            21   19  20 1
            22   13  21 1
            23   13  22 1
            24   13  23 1


entry: D03016
name: --- - Avoparcin (USAN)
formula: C83H92ClN9O31
activity: Antibacterial
kcf:
ATOM        124
            1   C1y C    26.3200  -26.1100
            2   C1y C    26.3200  -27.5100
            3   C1y C    27.5324  -28.2100
            4   C1x C    28.7449  -27.5100
            5   C1y C    28.7449  -26.1100
            6   O2x O    27.5324  -25.4100
            7   C1y C    39.7029  -16.4569
            8   C1x C    39.7029  -17.7874
            9   C1y C    40.8934  -18.4877
            10  C1y C    42.0838  -17.7874
            11  C1y C    42.0838  -16.4569
            12  O2x O    40.8934  -15.7566
            13  C1a C    43.2743  -15.7566
            14  O1a O    43.2743  -18.4877
            15  N1a N    40.8934  -19.8883
            16  C8y C    29.8289  -17.7174
            17  C8y C    31.0194  -17.0171
            18  C8y C    28.7085  -17.0171
            19  O2a O    29.8289  -19.0479
            20  C8x C    31.0194  -15.6866
            21  O2x O    32.2099  -17.7174
            22  C8x C    28.7085  -15.6866
            23  O2x O    27.5180  -17.7174
            24  C1y C    28.7085  -20.8687
            25  C8y C    29.8289  -14.9863
            26  C8y C    33.4003  -17.0171
            27  C8y C    26.3275  -17.0171
            28  C1y C    28.7085  -22.1992
            29  O2x O    27.5180  -20.1684
            30  C1y C    29.8289  -13.5857
            31  C8y C    33.4003  -15.6866
            32  C8x C    34.5908  -17.7174
            33  C8x C    25.1370  -17.7174
            34  C8x C    26.3275  -15.6866
            35  O2a O    30.2491  -23.8799
            36  C1y C    27.5180  -22.8995
            37  C1y C    26.3275  -20.8687
            38  C5x C    30.9494  -12.8855
            39  N1x N    28.6384  -12.9555
            40  C8x C    34.5908  -14.9863
            41  X   Cl   32.2099  -14.9863
            42  C8x C    35.7113  -17.0171
            43  C8x C    23.9465  -17.0171
            44  C8x C    25.1370  -14.9863
            45  C1y C    26.3275  -22.2692
            46  O1a O    27.5180  -24.2300
            47  C1b C    25.1370  -20.1684
            48  N1x N    32.1398  -13.5857
            49  O5x O    30.9494  -11.5549
            50  C5x C    27.4479  -13.5857
            51  C8y C    35.7113  -15.6866
            52  C8y C    23.9465  -15.6866
            53  O1a O    25.1370  -22.8995
            54  O1a O    23.8065  -20.1684
            55  C1y C    33.3303  -12.8855
            56  C1y C    26.2575  -12.9555
            57  O5x O    27.4479  -14.9863
            58  C1y C    36.9017  -14.9863
            59  C1y C    22.7561  -14.9863
            60  C8y C    33.3303  -11.5549
            61  C5x C    34.5208  -13.5857
            62  N1x N    25.1370  -13.5857
            63  C1y C    36.9017  -13.5857
            64  O2a O    38.0222  -15.9667
            65  C1y C    22.7561  -13.6558
            66  O1a O    21.5656  -15.6866
            67  C8x C    34.5208  -10.8546
            68  C8x C    32.1398  -10.8546
            69  N1x N    35.7113  -12.8855
            70  O5x O    35.5012  -14.4961
            71  C5x C    23.9465  -12.9555
            72  C5x C    38.0922  -12.8855
            73  N1b N    21.5656  -12.9555
            74  C8y C    34.5208   -9.5241
            75  C8x C    32.1398   -9.5241
            76  O5x O    23.9465  -11.5549
            77  N1x N    38.0922  -11.5549
            78  O5x O    39.2127  -13.5857
            79  C5a C    20.3751  -13.5857
            80  C8y C    35.7113   -8.8238
            81  C8y C    33.3303   -8.8238
            82  C1y C    36.9017  -10.8546
            83  C1c C    19.2546  -12.9555
            84  O5a O    20.3751  -14.9863
            85  C8y C    36.9017   -9.5241
            86  C8y C    35.7113   -7.4933
            87  O1a O    33.3303   -7.4933
            88  C6a C    39.1426   -9.5941
            89  N1b N    18.0642  -13.5857
            90  C8x C    38.0222   -8.8238
            91  C8x C    36.8317   -6.7930
            92  O1a O    34.5208   -6.7930
            93  O6a O    40.5432   -9.5941
            94  O6a O    39.1426   -8.1936
            95  C1a C    16.8737  -12.9555
            96  C8y C    38.0222   -7.4933
            97  O1a O    39.2127   -6.7930
            98  C8y C    26.2575  -11.5549
            99  C8x C    27.4479  -10.8546
            100 C8x C    27.4479   -9.4541
            101 C8y C    26.1874   -8.7538
            102 C8x C    24.9970   -9.4541
            103 C8x C    24.9970  -10.8546
            104 O1a O    26.1874   -7.3532
            105 C8y C    19.2546  -11.5549
            106 C1y C    18.0642   -6.7230
            107 C1y C    18.0642   -5.3925
            108 C1y C    16.8737   -4.6922
            109 C1y C    15.6832   -5.3925
            110 C1y C    15.6832   -6.7230
            111 O2x O    16.8737   -7.4233
            112 C8x C    20.4451  -10.9247
            113 C8x C    20.4451   -9.5241
            114 C8y C    19.2546   -8.8238
            115 C8x C    18.0642   -9.5241
            116 C8x C    18.0642  -10.8546
            117 O2a O    19.2546   -7.4233
            118 O1a O    14.4927   -4.6922
            119 C1a C    14.4227   -7.4233
            120 O1a O    19.2546   -4.6922
            121 O1a O    16.8737   -3.2916
            122 C1a C    25.1076  -25.4100
            123 O1a O    25.1076  -28.2100
            124 N1a N    27.5324  -29.6098
BOND        137
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   10  14 1 #Down
            15    9  15 1 #Down
            16   16  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1
            23   24  19 1 #Up
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1 #Down
            35   28  36 1
            36   29  37 1
            37   30  38 1
            38   30  39 1 #Up
            39   31  40 2
            40   31  41 1
            41   32  42 1
            42   33  43 2
            43   34  44 1
            44   36  45 1
            45   36  46 1 #Up
            46   37  47 1 #Up
            47   38  48 1
            48   38  49 2
            49   39  50 1
            50   40  51 1
            51   43  52 1
            52   45  53 1 #Down
            53   47  54 1
            54   48  55 1
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   52  59 1
            59   55  60 1
            60   55  61 1 #Down
            61   56  62 1
            62   58  63 1
            63   58  64 1 #Down
            64   59  65 1
            65   59  66 1 #Up
            66   60  67 1
            67   60  68 2
            68   61  69 1
            69   61  70 2
            70   62  71 1
            71   63  72 1
            72   65  73 1 #Up
            73   67  74 2
            74   68  75 1
            75   71  76 2
            76   72  77 1
            77   72  78 2
            78   73  79 1
            79   74  80 1
            80   74  81 1
            81   77  82 1
            82   79  83 1
            83   79  84 2
            84   80  85 2
            85   80  86 1
            86   81  87 1
            87   82  88 1 #Up
            88   83  89 1 #Down
            89   85  90 1
            90   86  91 2
            91   86  92 1
            92   88  93 1
            93   88  94 2
            94   89  95 1
            95   90  96 2
            96   96  97 1
            97   22  25 2
            98   37  45 1
            99   42  51 2
            100  44  52 2
            101  63  69 1 #Down
            102  65  71 1 #Down
            103  75  81 2
            104  82  85 1
            105  91  96 1
            106   7  64 1 #Down
            107  56  98 1 #Up
            108  98  99 2
            109  99 100 1
            110 100 101 2
            111 101 102 1
            112 102 103 2
            113  98 103 1
            114 101 104 1
            115 106 107 1
            116 107 108 1
            117 108 109 1
            118 109 110 1
            119 110 111 1
            120 106 111 1
            121 112 105 1
            122 112 113 2
            123 113 114 1
            124 114 115 2
            125 115 116 1
            126 105 116 2
            127 114 117 1
            128 106 117 1 #Down
            129 109 118 1 #Down
            130 110 119 1 #Up
            131 107 120 1 #Up
            132 108 121 1 #Up
            133  83 105 1
            134   5  35 1 #Up
            135   1 122 1 #Down
            136   2 123 1 #Up
            137   3 124 1 #Up


entry: D03017
name: --- - Avridine (USAN)
formula: C43H90N2O2
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        47
            1   C1b C    22.4100  -19.5516
            2   C1b C    24.8037  -19.5516
            3   N1c N    23.6068  -18.8607
            4   C1b C    27.1971  -19.5516
            5   C1b C    26.0004  -18.8607
            6   N1c N    28.3793  -18.8690
            7   C1b C    29.5522  -19.5461
            8   C1b C    28.3794  -17.4790
            9   C1b C    23.6068  -17.4789
            10  C1b C    21.2134  -18.8607
            11  C1b C    19.8765  -19.5516
            12  C1a C    18.6798  -18.8607
            13  C1b C    21.9933  -16.7878
            14  C1b C    20.7277  -17.4787
            15  C1a C    19.2774  -16.7878
            16  C1b C    30.7276  -18.8675
            17  O1a O    31.9018  -19.5453
            18  C1b C    29.5558  -16.7996
            19  O1a O    30.7258  -17.4751
            20  C1b C    22.4100  -19.5516
            21  C1b C    21.2134  -18.8607
            22  C1b C    22.4100  -19.5516
            23  C1b C    21.2134  -18.8607
            24  C1b C    22.4100  -19.5516
            25  C1b C    21.2134  -18.8607
            26  C1b C    22.4100  -19.5516
            27  C1b C    21.2134  -18.8607
            28  C1b C    22.4100  -19.5516
            29  C1b C    21.2134  -18.8607
            30  C1b C    22.4100  -19.5516
            31  C1b C    21.2134  -18.8607
            32  C1b C    22.4100  -19.5516
            33  C1b C    21.2134  -18.8607
            34  C1b C    21.9933  -16.7878
            35  C1b C    20.7277  -17.4787
            36  C1b C    21.9933  -16.7878
            37  C1b C    20.7277  -17.4787
            38  C1b C    21.9933  -16.7878
            39  C1b C    20.7277  -17.4787
            40  C1b C    21.9933  -16.7878
            41  C1b C    20.7277  -17.4787
            42  C1b C    21.9933  -16.7878
            43  C1b C    20.7277  -17.4787
            44  C1b C    21.9933  -16.7878
            45  C1b C    20.7277  -17.4787
            46  C1b C    21.9933  -16.7878
            47  C1b C    20.7277  -17.4787
BOND        46
            1     2   3 1
            2     4   5 1
            3     2   5 1
            4     4   6 1
            5     6   7 1
            6     6   8 1
            7     3   9 1
            8    11  12 1
            9     7  16 1
            10   16  17 1
            11    8  18 1
            12   18  19 1
            13    1  10 1
            14    1   3 1
            15   20  21 1
            16   10  20 1
            17   22  23 1
            18   21  22 1
            19   24  25 1
            20   23  24 1
            21   26  27 1
            22   25  26 1
            23   28  29 1
            24   27  28 1
            25   30  31 1
            26   29  30 1
            27   32  33 1
            28   31  32 1
            29   33  11 1
            30    9  13 1
            31   13  14 1
            32   14  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  15 1


entry: D03018
name: --- - Axitirome (USAN)
formula: C25H24FNO6
activity: Hypolipidemic
kcf:
ATOM        33
            1   C8x C    16.5200  -11.5500
            2   C8y C    16.5200  -12.9500
            3   C8x C    17.7324  -13.6500
            4   C8y C    18.9449  -12.9500
            5   C8y C    18.9449  -11.5500
            6   C8y C    17.7324  -10.8500
            7   N1b N    15.3076  -13.6500
            8   C5a C    14.1121  -12.9596
            9   C7a C    12.9247  -13.6451
            10  O7a O    11.7335  -12.9571
            11  O5a O    14.1121  -11.5596
            12  O7a O    12.9247  -15.0451
            13  C1b C    10.5211  -13.6571
            14  C1a C     9.3086  -12.9571
            15  C1a C    17.7324   -9.4502
            16  O2a O    20.1760  -10.8390
            17  C1a C    20.1760  -13.6610
            18  C8y C    20.1757   -9.4501
            19  C8x C    21.3762   -8.7566
            20  C8y C    21.3759   -7.3566
            21  C8y C    20.1633   -6.6569
            22  C8x C    18.9628   -7.3504
            23  C8x C    18.9631   -8.7504
            24  O1a O    20.1629   -5.2500
            25  C1c C    22.5714   -6.6657
            26  C8y C    23.7537   -7.3477
            27  C8x C    23.7543   -8.7498
            28  C8x C    24.9671   -9.4493
            29  C8y C    26.1792   -8.7488
            30  C8x C    26.1786   -7.3467
            31  C8x C    24.9659   -6.6472
            32  X   F    27.3931   -9.4489
            33  O1a O    22.5711   -5.2503
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    9  12 2
            13   10  13 1
            14   13  14 1
            15    6  15 1
            16    5  16 1
            17    4  17 1
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   20  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
            35   25  33 1


entry: D03019
name: --- - Azabon (USAN)
formula: C14H20N2O2S
activity: Stimulant [central]
kcf:
ATOM        19
            1   C8y C    27.7989  -15.7482
            2   S4a S    28.9546  -15.0684
            3   N1y N    30.4502  -16.2921
            4   O3c O    28.0029  -14.1167
            5   O3c O    30.1783  -14.2526
            6   C1x C    31.5379  -15.4083
            7   C1y C    32.8296  -15.7482
            8   C1x C    33.4414  -16.9719
            9   C1x C    30.4502  -17.6517
            10  C1x C    32.8296  -18.1956
            11  C1y C    31.5379  -18.4675
            12  C1x C    31.3992  -16.9317
            13  C1x C    32.5681  -17.2311
            14  C8x C    26.5749  -15.0547
            15  C8x C    25.3682  -15.7645
            16  C8y C    25.3095  -17.1644
            17  C8x C    26.5336  -17.8580
            18  C8x C    27.8103  -17.1482
            19  N1a N    24.1149  -17.8276
BOND        21
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     7   8 1
            6     3   9 1
            7     8  10 1
            8     6   7 1
            9     9  11 1
            10    3   6 1
            11   10  11 1
            12   12  13 1
            13   13   7 1
            14   11  12 1
            15    1  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    1  18 1
            21   16  19 1


entry: D03021
name: --- - Azacitidine (USAN) - Vidaza (TN)
formula: C8H12N4O5
activity: Antineoplastic
remark: Same as: C11262 Therapeutic category: 4291
kcf:
ATOM        17
            1   C1y C    27.0357  -18.1341
            2   N4y N    28.3696  -17.7011
            3   C1y C    26.6027  -19.4623
            4   O2x O    25.9006  -17.3092
            5   C1y C    25.1985  -19.4623
            6   C1y C    24.7655  -18.1341
            7   O1a O    24.3795  -20.5971
            8   C1b C    23.4316  -17.7011
            9   O1a O    22.3961  -18.6431
            10  O1a O    27.4249  -20.5950
            11  C8x C    28.3696  -16.3011
            12  C8y C    29.5821  -18.4011
            13  N5x N    30.7945  -17.7011
            14  C8y C    30.7945  -16.3011
            15  N5x N    29.5821  -15.6011
            16  O5x O    29.5819  -19.8097
            17  N1a N    32.0072  -15.6009
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1 #Down
            7     6   8 1 #Up
            8     8   9 1
            9     5   6 1
            10    3  10 1 #Down
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1


entry: D03022
name: --- - Azaclorzine hydrochloride (USAN)
formula: C22H24ClN3OS. 2HCl
activity: Vasodilator [coronary]
remark: Therapeutic category: 2171
kcf:
ATOM        30
            1   X   Cl   33.3244  -19.5793
            2   S2x S    23.8141  -22.9027
            3   C8y C    25.0749  -22.2022
            4   C8y C    25.0749  -20.8014
            5   N1y N    23.8141  -20.1009
            6   C5a C    23.8141  -18.7000
            7   C1b C    25.0272  -17.9997
            8   O5a O    22.6010  -17.9997
            9   C1b C    25.0272  -16.5988
            10  N1y N    26.2234  -15.9080
            11  C1x C    27.4116  -16.5939
            12  C1y C    28.6247  -15.8934
            13  N1y N    28.6246  -14.4925
            14  C1x C    27.4366  -13.8067
            15  C1x C    26.2234  -14.5071
            16  C1x C    29.9571  -16.3263
            17  C1x C    30.7804  -15.1929
            18  C1x C    29.9570  -14.0597
            19  C8y C    22.6085  -20.8103
            20  C8y C    22.6183  -22.1857
            21  C8x C    21.3901  -20.1184
            22  C8x C    20.1816  -20.8276
            23  C8x C    20.1914  -22.2030
            24  C8x C    21.4098  -22.8949
            25  C8x C    26.2883  -22.9028
            26  C8x C    27.5018  -22.2022
            27  C8y C    27.5018  -20.8014
            28  C8x C    26.2883  -20.1008
            29  X   Cl   28.7359  -20.0884
            30  X   Cl   33.3244  -19.5793
BOND        32
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     6   8 2
            6     7   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14   12  16 1
            15   16  17 1
            16   17  18 1
            17   13  18 1
            18    5  19 1
            19    2  20 1
            20   19  20 2
            21   19  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26    4   3 2
            27    3  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31    4  28 1
            32   27  29 1


entry: D03023
name: --- - Azaconazole (USAN)
formula: C12H11Cl2N3O2
activity: Antifungal
kcf:
ATOM        19
            1   C1b C    11.3733  -10.5355
            2   N4y N     9.9229  -10.5412
            3   N5x N     8.7940   -9.7225
            4   C8x C     9.4900  -11.8572
            5   C8x C     7.6711  -10.5412
            6   N5x N     8.1038  -11.8572
            7   C8y C    11.2095   -8.9388
            8   C8y C    11.2095   -7.5525
            9   C8x C    10.0104   -9.6289
            10  C8x C    10.0104   -6.8624
            11  X   Cl   12.4084   -6.8624
            12  C8x C     8.8115   -8.9388
            13  C8y C     8.8115   -7.5525
            14  X   Cl    7.6127   -6.8624
            15  C1z C    12.4084   -9.6289
            16  O2x O    12.8355  -10.9448
            17  O2x O    13.5315   -8.8100
            18  C1x C    14.2217  -10.9448
            19  C1x C    14.6602   -9.6289
BOND        21
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  13 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  19 1
            20    7  15 1
            21    1  15 1


entry: D03024
name: --- - Azacosterol hydrochloride (USAN)
formula: C25H44N2O. 2HCl
activity: Chemosterilant, avian
kcf:
ATOM        30
            1   C1y C    26.9270  -18.1911
            2   C1y C    25.7493  -18.8707
            3   C1z C    26.9270  -16.8317
            4   C1x C    29.2823  -18.1911
            5   C1y C    24.5774  -18.1911
            6   C1x C    25.7433  -20.2301
            7   C1y C    28.1165  -16.1521
            8   C1x C    25.7493  -16.1521
            9   C1a C    26.9211  -15.4724
            10  C1x C    29.2823  -16.8317
            11  C1z C    23.3880  -18.8707
            12  C1x C    24.5774  -16.8317
            13  C2x C    24.5774  -20.9098
            14  N1c N    28.1165  -14.7927
            15  C2y C    23.3880  -20.2301
            16  C1x C    22.2162  -18.1911
            17  C1a C    23.3762  -17.5114
            18  C1b C    29.3175  -14.1013
            19  C1a C    26.9093  -14.0956
            20  C1x C    22.2162  -20.9098
            21  C1x C    21.0385  -18.8707
            22  C1b C    30.5187  -14.7984
            23  C1y C    21.0385  -20.2301
            24  C1b C    31.7199  -14.1013
            25  O1a O    19.8490  -20.9098
            26  N1c N    32.9269  -14.7984
            27  C1a C    34.1281  -14.1071
            28  C1a C    32.9210  -16.3979
            29  X   Cl   33.6831  -19.6359
            30  X   Cl   33.6831  -19.6359
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1


entry: D03025
name: --- - Azalanstat dihydrochloride (USAN)
formula: C22H24ClN3O2S. 2HCl
activity: Hypolipidemic
kcf:
ATOM        31
            1   C1b C    22.7933  -20.8316
            2   C8y C    21.5779  -21.5362
            3   C1b C    24.0087  -21.5362
            4   C8x C    21.5779  -22.9394
            5   C8x C    20.3625  -20.8316
            6   C1z C    25.2240  -20.8374
            7   C8x C    20.3625  -23.6439
            8   C8x C    19.1471  -21.5362
            9   C1b C    26.4394  -21.5362
            10  C8y C    19.1471  -22.9394
            11  X   Cl   17.9260  -23.6439
            12  N4y N    27.6586  -20.8392
            13  O2x O    26.3484  -20.0000
            14  C1y C    25.8966  -18.6701
            15  C1x C    24.4923  -18.6890
            16  O2x O    24.0763  -20.0305
            17  C1b C    26.7036  -17.5275
            18  S2a S    28.1036  -17.5275
            19  C8y C    28.8071  -16.3098
            20  C8x C    30.2400  -16.3102
            21  C8x C    30.9404  -15.0980
            22  C8y C    30.2407  -13.8853
            23  C8x C    28.8079  -13.8849
            24  C8x C    28.1075  -15.0971
            25  N1a N    30.9520  -12.6546
            26  C8x C    28.9901  -21.2756
            27  C8x C    29.8158  -20.1450
            28  N5x N    28.9958  -19.0104
            29  C8x C    27.6632  -19.4397
            30  X   Cl   33.3020  -19.9888
            31  X   Cl   33.3020  -19.9888
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   7 2
            6     5   8 1
            7     7  10 1
            8    10  11 1
            9     8  10 2
            10    6   3 1 #Down
            11    6   9 1 #Up
            12    9  12 1
            13    6  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    6  16 1
            18   14  17 1 #Up
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   12  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   12  29 1


entry: D03026
name: --- - Azaloxan fumarate (USAN)
formula: C18H25N3O3. C4H4O4
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        32
            1   C1y C     7.6418   -9.2247
            2   O2x O     6.4302   -8.5140
            3   C1x C     7.6361  -10.6228
            4   C8y C     5.2127   -9.2131
            5   O2x O     6.4186  -11.3161
            6   C8y C     5.2070  -10.6170
            7   C8x C     4.0069   -8.5083
            8   C8x C     4.0069  -11.3102
            9   C8x C     2.7894   -9.2131
            10  C8x C     2.7894  -10.6170
            11  N1y N    11.2826   -8.5316
            12  C1b C    10.0710   -9.2364
            13  C1b C     8.8593   -8.5257
            14  C1x C    12.4914   -9.2243
            15  C1x C    13.7016   -8.5204
            16  C1y C    13.6971   -7.1204
            17  C1x C    12.4883   -6.4277
            18  C1x C    11.2781   -7.1316
            19  N1y N    14.9155   -6.4115
            20  C1x C    16.2021   -6.9790
            21  C1x C    17.1394   -5.9307
            22  N1x N    16.4321   -4.7154
            23  C5x C    15.0577   -5.0125
            24  O5x O    14.0235   -4.0880
            25  C2b C    21.8963  -10.2453
            26  C2b C    23.0831   -9.5472
            27  C6a C    20.7095   -9.6170
            28  C6a C    24.3396  -10.2453
            29  O6a O    19.4530  -10.3151
            30  O6a O    20.7095   -8.1510
            31  O6a O    25.5264   -9.5472
            32  O6a O    24.3396  -11.6415
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    5   6 1
            11    9  10 2
            12   12  13 1
            13   11  12 1
            14    1  13 1 #Up
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
            27   23  24 2
            28   25  26 2
            29   25  27 1
            30   26  28 1
            31   27  29 1
            32   27  30 2
            33   28  31 1
            34   28  32 2


entry: D03027
name: --- - Azanator maleate (USAN)
formula: C18H18N2O. C4H4O4
activity: Bronchodilator
remark: Therapeutic category: 2259
kcf:
ATOM        29
            1   C8x C     8.2600  -17.3600
            2   C8x C     8.2600  -18.7600
            3   C8x C     9.4724  -19.4600
            4   C8y C    10.6849  -18.7600
            5   C8y C    10.6849  -17.3600
            6   C8x C     9.4724  -16.6600
            7   O2x O    11.8973  -19.4600
            8   C8y C    13.1097  -18.7600
            9   C8y C    13.1097  -17.3600
            10  C8y C    11.8973  -16.6600
            11  N5x N    14.3222  -19.4600
            12  C8x C    15.5346  -18.7600
            13  C8x C    15.5346  -17.3600
            14  C8x C    14.3222  -16.6600
            15  C2y C    11.8973  -15.2600
            16  C1x C    13.1118  -14.5588
            17  C1x C    13.1118  -13.1588
            18  N1y N    11.8993  -12.4588
            19  C1x C    10.6849  -13.1600
            20  C1x C    10.6849  -14.5600
            21  C1a C    11.8993  -11.0600
            22  C2b C    22.1440  -16.3278
            23  C2b C    20.4758  -16.3278
            24  C6a C    22.7695  -17.5094
            25  C6a C    19.8503  -17.5094
            26  O6a O    22.1440  -18.6214
            27  O6a O    24.1594  -17.5094
            28  O6a O    18.4603  -17.5094
            29  O6a O    20.4758  -18.6214
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     9  10 1
            10    5  10 1
            11    9   8 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   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
            25   22  23 2
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   24  27 2
            30   25  28 1
            31   25  29 2


entry: D03028
name: --- - Azanidazole (USAN)
formula: C10H10N6O2
activity: Antiprotozoal
remark: Therapeutic category: 6419
kcf:
ATOM        18
            1   C8x C    22.1900  -21.0700
            2   C8y C    23.5900  -21.0700
            3   N4y N    24.0226  -19.7385
            4   C8y C    22.8900  -18.9156
            5   N5x N    21.7574  -19.7385
            6   C2b C    22.8900  -17.5000
            7   C2b C    24.1024  -16.8000
            8   C8y C    24.1024  -15.4000
            9   N5x N    25.2979  -14.7096
            10  C8y C    25.2978  -13.3096
            11  N5x N    24.0853  -12.6097
            12  C8x C    22.8898  -13.3001
            13  C8x C    22.8899  -14.7001
            14  N1a N    26.4932  -12.6189
            15  C1a C    25.3422  -19.3097
            16  N2b N    24.4129  -22.2026 #+
            17  O3a O    25.4029  -23.1926
            18  O0  O    23.4230  -23.1926 #-
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16    3  15 1
            17    2  16 1
            18   16  17 2
            19   16  18 1


entry: D03029
name: --- - Azaribine (USAN) - Triazure (TN)
formula: C14H17N3O9
activity: Antipsoriatic
kcf:
ATOM        26
            1   C1y C    25.3547  -20.8014
            2   C1y C    26.7555  -20.8014
            3   C1y C    27.1884  -19.4691
            4   O2x O    26.0551  -18.6458
            5   C1y C    24.9219  -19.4691
            6   O7a O    27.5789  -21.9347
            7   O7a O    24.5313  -21.9347
            8   C1b C    23.6015  -19.0401
            9   C7a C    23.1313  -21.9347
            10  O7a O    22.4132  -20.6900
            11  C1a C    22.4341  -23.1415
            12  C7a C    28.9789  -21.9347
            13  C1a C    29.6686  -23.1289
            14  O7a O    29.6899  -20.7033
            15  O7a O    23.6015  -17.6401
            16  C7a C    22.3804  -16.9351
            17  C1a C    21.1807  -17.6279
            18  O7a O    22.3804  -15.5401
            19  N4y N    28.4967  -19.0437
            20  N5x N    29.7158  -19.7163
            21  C8x C    30.9153  -18.9943
            22  C8y C    30.9598  -17.5945
            23  N4x N    29.6713  -16.9204
            24  C8y C    28.4718  -17.6424
            25  O5x O    27.2600  -16.9713
            26  O5x O    32.1644  -16.8911
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     1   7 1 #Down
            8     5   8 1 #Up
            9     7   9 1
            10    9  10 2
            11    9  11 1
            12    6  12 1
            13   12  13 1
            14   12  14 2
            15    8  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19    3  19 1 #Up
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   19  24 1
            26   24  25 2
            27   22  26 2


entry: D03030
name: --- - Azarole (USAN)
formula: C14H12N4
activity: Immunoregulator
kcf:
ATOM        18
            1   C2x C    26.1879  -17.5191
            2   C2y C    26.1879  -18.9149
            3   C2x C    27.3967  -19.6129
            4   C2x C    28.6056  -18.9149
            5   C2y C    28.6056  -17.5191
            6   C2x C    27.3967  -16.8212
            7   N2b N    29.8330  -16.8102
            8   N2b N    24.9791  -19.6129
            9   N4y N    23.7694  -18.9144
            10  C8x C    23.7694  -17.5144
            11  N4y N    31.0314  -17.5018
            12  C8x C    31.0314  -18.9018
            13  C8x C    22.4379  -17.0818
            14  C8x C    21.6150  -18.2144
            15  C8x C    22.4379  -19.3470
            16  C8x C    32.3629  -19.3345
            17  C8x C    33.1858  -18.2018
            18  C8x C    32.3629  -17.0692
BOND        20
            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     5   7 2
            8     2   8 2
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12   11  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   12  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1


entry: D03031
name: --- - 1-(4-Methylphenyl)ethylnicotinate (JAN)
formula: C15H15NO2
remark: Therapeutic category: 2369
comment: Component of Galle-donau (TN)
kcf:
ATOM        18
            1   C8y C    20.6500  -17.0100
            2   C8x C    20.6500  -15.6100
            3   C8x C    19.4376  -14.9100
            4   C8x C    18.2251  -15.6100
            5   N5x N    18.2251  -17.0100
            6   C8x C    19.4376  -17.7100
            7   C7a C    21.8624  -17.7100
            8   O7a O    23.0579  -17.0196
            9   O7a O    21.8625  -19.1098
            10  C1c C    24.2453  -17.7051
            11  C8y C    25.4365  -17.0171
            12  C8x C    26.6260  -17.7038
            13  C8x C    27.8384  -17.0038
            14  C8y C    27.8384  -15.6038
            15  C8x C    26.6489  -14.9171
            16  C8x C    25.4365  -15.6171
            17  C1a C    29.0641  -14.8958
            18  C1a C    24.2455  -19.1098
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     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   10  18 1


entry: D03032
name: --- - Azaserine (USAN)
formula: C5H7N3O4
activity: Antifungal
kcf:
ATOM        12
            1   C1c C    26.1877  -16.6643
            2   C6a C    25.1214  -15.9313
            3   C1b C    27.3873  -15.9979
            4   N1a N    26.1843  -17.9972
            5   O6a O    23.9218  -16.5977
            6   O6a O    25.1247  -14.5984
            7   O7a O    28.5202  -16.6643
            8   C7a C    29.6799  -16.0073
            9   C2b C    30.8047  -16.6691
            10  N0  N    31.9523  -16.0188 #+
            11  O7a O    29.6799  -14.6745
            12  N2b N    33.7064  -14.8859 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    8  11 2
            11   10  12 2


entry: D03033
name: --- - Azathioprine sodium (USP) - Imuran (TN)
formula: C9H7N7O2S. Na
activity: Immunosuppressant
kcf:
ATOM        20
            1   C8y C    27.3632  -16.8054
            2   C8y C    26.1523  -16.1060
            3   S2a S    27.3632  -18.2044
            4   N5x N    28.5683  -16.1000
            5   C8y C    26.1523  -14.7128
            6   N4x N    24.8298  -16.5585
            7   C8y C    28.5740  -18.8980
            8   C8x C    28.5622  -14.7069
            9   N5x N    24.8238  -14.2837
            10  N5x N    27.3572  -14.0133
            11  C8x C    24.0010  -15.4182
            12  C8y C    28.5787  -20.3008
            13  O0  O    26.1370  -20.3091 #-
            14  N2b N    27.3602  -21.0099 #+
            15  N5x N    29.9144  -20.7298
            16  C8x C    30.7351  -19.5921
            17  N4y N    29.9068  -18.4600
            18  C1a C    30.3336  -17.1305
            19  O3a O    27.3649  -22.4157
            20  Z   Na   32.4100  -21.0700 #+
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  10 2
            12    9  11 2
            13    7  12 2
            14   13  14 1
            15   12  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 1
            20   17  18 1
            21   14  19 2


entry: D03034
name: --- - Azelaic acid (USAN) - Azelex (TN)
formula: C9H16O4
activity: Anti-acne
remark: Same as: C08261
kcf:
ATOM        13
            1   C6a C    19.1701  -17.0395
            2   C1b C    20.3743  -17.7433
            3   O6a O    17.9543  -17.7433
            4   O6a O    19.1701  -15.6434
            5   C1b C    21.5843  -17.0395
            6   C1b C    22.8001  -17.7433
            7   C1b C    24.0100  -17.0395
            8   C1b C    25.2199  -17.7433
            9   C1b C    26.4357  -17.0395
            10  C1b C    27.6457  -17.7433
            11  C6a C    28.8499  -17.0395
            12  O6a O    30.0657  -17.7433
            13  O6a O    28.8499  -15.6434
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: D03035
name: --- - Azepindole (USAN)
formula: C12H14N2
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        14
            1   C1x C    13.7900  -19.1800
            2   C8y C    12.9500  -18.0600
            3   N4y N    13.3000  -16.7300
            4   C1x C    14.5600  -16.1000
            5   N1x N    15.1900  -19.1800
            6   C1x C    15.7500  -16.7300
            7   C1x C    16.0300  -18.1300
            8   C8y C    12.1432  -15.9861
            9   C8y C    11.0783  -16.8564
            10  C8x C    11.5769  -18.0681
            11  C8x C    11.9181  -14.6044
            12  C8x C    10.6088  -14.1085
            13  C8x C     9.5439  -14.9788
            14  C8x C     9.7691  -16.3605
BOND        16
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2


entry: D03036
name: --- - Azetepa (USAN)
formula: C8H14N5OPS
activity: Antineoplastic
remark: Therapeutic category: 4212
kcf:
ATOM        16
            1   P1a P    24.7722  -18.0161
            2   N1y N    23.3761  -18.0161
            3   N1c N    26.1684  -18.0161
            4   N1y N    24.7722  -16.6200
            5   O3b O    24.7722  -19.4123
            6   C1x C    22.1894  -18.7142
            7   C1x C    22.1894  -17.3180
            8   C1x C    24.0742  -15.3634
            9   C1x C    25.4703  -15.3634
            10  C8y C    26.9363  -19.2028
            11  C1b C    26.9363  -16.8294
            12  C1a C    28.3324  -16.8294
            13  S2x S    26.5174  -20.5384
            14  C8x C    27.6590  -21.3488
            15  N5x N    28.7825  -20.5135
            16  N5x N    28.3353  -19.1868
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 1
            9     6   7 1
            10    8   9 1
            11    3  10 1
            12    3  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2


entry: D03037
name: --- - Azimilide dihydrochloride (USAN)
formula: C23H28ClN5O3. 2HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        34
            1   X   Cl   38.8859  -20.8431
            2   N1y N    28.7919  -18.9141
            3   C5x C    30.1937  -18.9141
            4   N1y N    30.6268  -17.5810
            5   C5x C    29.4928  -16.7570
            6   C1x C    28.3588  -17.5810
            7   O5x O    29.4928  -15.3397
            8   O5x O    31.0176  -20.0481
            9   N2b N    27.9680  -20.0481
            10  C2b C    26.5663  -20.0481
            11  C8y C    25.8666  -21.2598
            12  C1b C    33.0547  -17.5810
            13  C1b C    31.8408  -16.8801
            14  C1b C    35.4827  -17.5810
            15  C1b C    34.2687  -16.8801
            16  N1y N    36.6714  -16.8943
            17  C1x C    37.8577  -17.5790
            18  C1x C    39.0715  -16.8779
            19  N1y N    39.0713  -15.4761
            20  C1x C    37.8851  -14.7915
            21  C1x C    36.6711  -15.4926
            22  C1a C    40.3010  -14.7657
            23  O2x O    24.4468  -21.2558
            24  C8y C    24.0037  -22.6008
            25  C8x C    25.1459  -23.4378
            26  C8x C    26.2949  -22.6102
            27  C8y C    22.6020  -22.6008
            28  C8x C    21.9189  -21.4174
            29  C8x C    20.5172  -21.4172
            30  C8y C    19.8162  -22.6311
            31  C8x C    20.4992  -23.8145
            32  C8x C    21.9010  -23.8146
            33  X   Cl   18.4191  -22.6310
            34  X   Cl   38.8859  -20.8431
BOND        35
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     5   7 2
            7     3   8 2
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   12  13 1
            12    4  13 1
            13   14  15 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1
            23   11  23 1
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   11  26 2
            28   24  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   30  33 1


entry: D03038
name: --- - Azipramine hydrochloride (USAN)
formula: C26H26N2. HCl
activity: Antidepressant
remark: Therapeutic category: 1174
kcf:
ATOM        29
            1   X   Cl   33.1100  -17.0800
            2   C8y C    23.8700  -14.6300
            3   C1x C    25.4800  -13.7200
            4   C1x C    27.1600  -14.5600
            5   C8x C    21.4200  -14.6300
            6   C8x C    21.4200  -16.0300
            7   C8x C    22.6100  -16.7300
            8   C8y C    23.8700  -16.0300
            9   C8x C    22.6100  -13.9300
            10  N4y N    24.6400  -17.0100
            11  C8y C    25.9700  -17.0100
            12  C8y C    25.9700  -18.4100
            13  C8x C    27.1600  -19.1100
            14  C8x C    28.4200  -18.4100
            15  C8x C    28.4200  -17.0100
            16  C8y C    27.1600  -16.3100
            17  C8y C    23.7300  -18.5724
            18  C1b C    22.5176  -19.2500
            19  C1b C    21.3051  -18.5500
            20  N1c N    20.0927  -19.2500
            21  C1b C    18.8803  -18.5500
            22  C8y C    17.6678  -19.2500
            23  C8x C    25.1399  -19.1424
            24  C1a C    20.0927  -20.6500
            25  C8x C    16.4347  -18.5378
            26  C8x C    15.2221  -19.2376
            27  C8x C    15.2219  -20.6376
            28  C8x C    16.4550  -21.3498
            29  C8x C    17.6676  -20.6500
BOND        32
            1     2   3 1
            2     3   4 1
            3     5   6 1
            4     6   7 2
            5     7   8 1
            6     8   2 2
            7     2   9 1
            8     5   9 2
            9    10  11 1
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16    8  10 1
            17    4  16 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  23 2
            25   12  23 1
            26   20  24 1
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   22  29 1


entry: D03039
name: --- - Azlocillin sodium - Azlin (TN)
formula: C20H22N5O6S. Na
activity: Antibacterial
remark: Therapeutic category: 6111
kcf:
ATOM        33
            1   C1y C    29.5417  -16.2759
            2   C5x C    29.5417  -17.6723
            3   N1y N    30.9381  -17.6723
            4   C1y C    30.9381  -16.2759
            5   C1y C    32.2648  -18.0912
            6   C1z C    33.1025  -16.9742
            7   S2x S    32.2648  -15.8571
            8   C1a C    34.0800  -17.9516
            9   C1a C    34.0800  -15.9966
            10  C6a C    32.7535  -19.4876
            11  O0  O    34.1497  -19.4876 #-
            12  O6a O    31.9157  -20.6047
            13  N1b N    28.3548  -15.5778
            14  C5a C    27.1679  -16.2759
            15  O5x O    28.3548  -18.3705
            16  O5a O    27.1679  -17.6723
            17  C1c C    25.9112  -15.5778
            18  C8y C    25.9112  -14.1813
            19  C8x C    27.1679  -13.4832
            20  C8x C    27.1679  -12.0868
            21  C8x C    25.9112  -11.3886
            22  C8x C    24.7243  -12.0868
            23  C8x C    24.7243  -13.4832
            24  N1b N    24.7243  -16.2759
            25  C5a C    23.5374  -15.5778
            26  N1y N    22.2807  -16.2759
            27  O5a O    23.5374  -14.1813
            28  C5x C    21.1420  -15.4576
            29  N1x N    20.0055  -16.2906
            30  C1x C    20.4465  -17.6289
            31  C1x C    21.8555  -17.6230
            32  O5x O    21.1355  -14.0651
            33  Z   Na   35.7000  -19.4600 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2


entry: D03040
name: --- - Azolimine (USAN)
formula: C10H11N3O
activity: Diuretic
kcf:
ATOM        14
            1   C8x C    12.1800  -20.8600
            2   C8x C    12.1800  -22.2600
            3   C8x C    13.3924  -22.9600
            4   C8x C    14.6049  -22.2600
            5   C8x C    14.6049  -20.8600
            6   C8y C    13.3924  -20.1600
            7   N1y N    13.3924  -18.7602
            8   C2y C    14.5103  -17.9478
            9   N1y N    14.0831  -16.6336
            10  C5x C    12.7012  -16.6337
            11  C1x C    12.2743  -17.9481
            12  N2a N    15.8153  -18.3712
            13  O5x O    11.8801  -15.5041
            14  C1a C    14.8888  -15.5244
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    8  12 2
            14   10  13 2
            15    9  14 1


entry: D03041
name: --- - Azumolene sodium (USAN)
formula: C13H8BrN4O3. 2H2O. Na
activity: Relaxant [skeletal muscle]
remark: Therapeutic category: 1229
kcf:
ATOM        24
            1   O0  O    23.1359  -11.3231
            2   N1y N    20.6719   -7.9941
            3   C5x C    22.0737   -7.9941
            4   N2x N    22.5068   -6.6610 #-
            5   C5x C    21.3728   -5.8370
            6   C1x C    20.2388   -6.6610
            7   O5x O    21.3728   -4.4197
            8   O5x O    22.8976   -9.1281
            9   N2b N    19.8480   -9.1281
            10  C2b C    18.4463   -9.1281
            11  C8y C    17.7466  -10.3398
            12  O2x O    16.3268  -10.3358
            13  C8y C    15.8837  -11.6808
            14  C8x C    17.0259  -12.5178
            15  N5x N    18.1749  -11.6902
            16  C8y C    14.4820  -11.6808
            17  C8x C    13.7989  -10.4974
            18  C8x C    12.3972  -10.4972
            19  C8y C    11.6962  -11.7111
            20  C8x C    12.3792  -12.8945
            21  C8x C    13.7810  -12.8946
            22  X   Br   10.2991  -11.7110
            23  Z   Na   24.3600   -6.7200 #+
            24  O0  O    23.1359  -11.3231
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     5   7 2
            7     3   8 2
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1


entry: D03042
name: --- - Azotomycin (USAN)
formula: C17H23N7O8
activity: Antineoplastic
kcf:
ATOM        32
            1   C1y C    19.3424  -21.2800
            2   C5a C    20.5549  -21.9800
            3   C1b C    21.7673  -21.2800
            4   C1b C    22.9797  -21.9800
            5   C1c C    24.1922  -21.2800
            6   C5a C    25.4046  -21.9800
            7   N1b N    26.6170  -21.2800
            8   C1c C    27.8295  -21.9800
            9   C1b C    29.0419  -21.2800
            10  C1b C    30.2544  -21.9800
            11  C5a C    31.4668  -21.2800
            12  C1y C    32.6792  -21.9800
            13  O5a O    20.5549  -23.3798
            14  O5a O    25.4046  -23.3800
            15  C6a C    27.8295  -23.3797
            16  O5a O    31.4668  -19.8804
            17  N2x N    34.0792  -21.9800
            18  N2x N    17.9424  -21.2800
            19  N2x N    18.6424  -20.0676
            20  N2x N    33.3792  -23.1924
            21  O6a O    29.0647  -24.0932
            22  O6a O    26.6399  -24.0666
            23  N1b N    24.1922  -19.8803
            24  C5a C    23.0006  -19.1922
            25  C1b C    23.0006  -17.7922
            26  O5a O    21.8155  -19.8764
            27  C1b C    21.8053  -17.1017
            28  C1c C    21.8053  -15.7017
            29  C6a C    20.6101  -15.0111
            30  N1a N    23.0533  -14.9815
            31  O6a O    19.3890  -15.7159
            32  O6a O    20.6112  -13.5803
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
            13    6  14 2
            14    8  15 1 #Up
            15   11  16 2
            16   12  17 1
            17    1  18 1
            18   18  19 2
            19   19   1 1
            20   12  20 1
            21   17  20 2
            22   15  21 1
            23   15  22 2
            24    5  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 1 #Up
            32   29  31 2
            33   29  32 1


entry: D03046
name: --- - Cytarabine ocfosphate (JAN) - Fosteabine sodium monohydrate - Starasid (TN)
formula: C27H49N3O8P. Na. H2O
remark: Therapeutic category: 4224
kcf:
ATOM        41
            1   C1y C    28.1329  -15.1170
            2   N4y N    29.4535  -14.6885
            3   O2x O    27.0093  -14.3002
            4   C1y C    27.7044  -16.4320
            5   C1y C    25.8854  -15.1170
            6   C1y C    26.3141  -16.4320
            7   O1a O    28.5152  -17.5558
            8   C8x C    29.4535  -13.3024
            9   C8y C    30.6539  -15.3815
            10  N5x N    31.8544  -14.6885
            11  C8y C    31.8544  -13.3024
            12  C8x C    30.6539  -12.6093
            13  O5x O    30.6536  -16.7460
            14  N1a N    33.0809  -12.5945
            15  C1b C    24.6842  -14.4235
            16  O2b O    23.4830  -15.1170
            17  O1a O    25.5214  -17.5248
            18  P1b P    22.2872  -14.4265
            19  O2b O    21.0746  -15.1268
            20  C1b C    19.5133  -14.4263
            21  O0  O    23.2680  -13.4456 #-
            22  O3b O    21.3065  -13.4456
            23  C1b C    18.3008  -15.1274
            24  C1b C    17.0854  -14.4271
            25  C1a C    15.8742  -15.1285
            26  Z   Na   24.8214  -13.0122 #+
            27  O0  O    34.5100  -16.0300
            28  C1b C    19.5133  -14.4263
            29  C1b C    18.3008  -15.1274
            30  C1b C    19.5133  -14.4263
            31  C1b C    18.3008  -15.1274
            32  C1b C    19.5133  -14.4263
            33  C1b C    18.3008  -15.1274
            34  C1b C    19.5133  -14.4263
            35  C1b C    18.3008  -15.1274
            36  C1b C    19.5133  -14.4263
            37  C1b C    18.3008  -15.1274
            38  C1b C    19.5133  -14.4263
            39  C1b C    18.3008  -15.1274
            40  C1b C    19.5133  -14.4263
            41  C1b C    18.3008  -15.1274
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   6 1
            8     2   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   11  14 1
            16    5  15 1 #Up
            17   15  16 1
            18    6  17 1 #Down
            19   16  18 1
            20   18  19 1
            21   18  21 1
            22   18  22 2
            23   24  25 1
            24   19  20 1
            25   20  23 1
            26   23  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  24 1


entry: D03051
name: --- - Bamifylline hydrochloride (USAN)
formula: C20H27N5O3. HCl
activity: Bronchodilator
remark: Therapeutic category: 2251
kcf:
ATOM        29
            1   C8y C    24.5474  -18.8272
            2   C8y C    24.5474  -20.2518
            3   C8y C    25.7502  -18.1208
            4   N4y N    23.2454  -18.3951
            5   N4y N    25.7502  -20.9349
            6   N5x N    23.2454  -20.6839
            7   N4y N    26.9705  -18.8564
            8   O5x O    25.7502  -16.7428
            9   C8y C    22.4280  -19.5512
            10  C8y C    26.9705  -20.1994
            11  C1a C    25.7502  -22.3655
            12  C1a C    28.2200  -18.1791
            13  O5x O    28.2200  -20.8999
            14  C1b C    21.0101  -19.5582
            15  C8y C    20.3236  -20.7609
            16  C8x C    18.9090  -20.7681
            17  C8x C    18.2147  -21.9850
            18  C8x C    18.9214  -23.1946
            19  C8x C    20.3361  -23.1874
            20  C8x C    21.0304  -21.9705
            21  C1b C    23.2454  -16.9951
            22  C1b C    22.0354  -16.2965
            23  N1c N    22.0356  -14.9101
            24  C1b C    23.2589  -14.2039
            25  C1b C    20.8340  -14.2162
            26  C1a C    24.4597  -14.8973
            27  C1b C    19.6438  -14.9034
            28  O1a O    18.4540  -14.2163
            29  X   Cl   32.9187  -21.0806
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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1


entry: D03052
name: --- - Bamnidazole (USAN)
formula: C7H10N4O4
activity: Antiprotzoal [Trichomonas]
remark: Therapeutic category: 2529 6419
kcf:
ATOM        15
            1   C8x C    16.6600  -20.0900
            2   C8y C    18.0600  -20.0900
            3   N4y N    18.4926  -18.7585
            4   C8y C    17.3600  -17.9356
            5   N5x N    16.2274  -18.7585
            6   N2b N    18.8829  -21.2226 #+
            7   O0  O    17.6705  -21.9226 #-
            8   O3a O    19.8729  -22.2126
            9   C1a C    17.3600  -16.5200
            10  C1b C    19.6924  -18.0600
            11  C1b C    20.9049  -18.7600
            12  O7a O    22.1173  -18.0600
            13  C7a C    23.3297  -18.7600
            14  N1a N    24.5273  -18.0685
            15  O7a O    23.3298  -20.1599
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2


entry: D03055
name: --- - Barium hydroxide lime (USP)
formula: 2OH. Ba
activity: Carbon dioxide absorbant
kcf:
ATOM        3
            1   Z   Ba   17.4300  -14.4200 #2+
            2   O0  O    21.6300  -14.3500 #-
            3   O0  O    21.6300  -14.3500 #-
BOND        0


entry: D03056
name: --- - Barmastine (USAN)
formula: C27H29N7O2
activity: Antihistaminic
kcf:
ATOM        36
            1   N4y N     4.2277  -10.8089
            2   C8y C     4.2277  -12.2111
            3   N5x N     5.4195  -12.9122
            4   C8y C     6.6815  -12.2111
            5   C8y C     6.6815  -10.8089
            6   C8y C     5.4195  -10.1078
            7   C1b C     7.8734  -10.1078
            8   C1b C     9.1354  -10.8089
            9   N1y N    10.3272  -10.1078
            10  C1x C    11.5191  -10.8089
            11  C1x C    12.7811  -10.1078
            12  C1y C    12.7811   -8.7056
            13  C1x C    11.5191   -8.0045
            14  C1x C    10.3272   -8.7056
            15  N1b N    13.9730   -8.0045
            16  C8y C    15.1648   -8.7056
            17  N5x N    15.5855  -10.0377
            18  C8y C    16.9877  -10.0377
            19  C8y C    17.4083   -8.7056
            20  N4y N    16.2866   -7.8643
            21  C8x C    17.9692  -11.0893
            22  C8x C    19.3013  -10.7388
            23  C8x C    19.7220   -9.4067
            24  N5x N    18.8105   -8.4252
            25  C1b C    16.2866   -6.4621
            26  C8y C    17.5009   -5.7610
            27  C8x C     3.0134  -10.1078
            28  C8x C     1.7990  -10.8089
            29  C8x C     1.7990  -12.2111
            30  C8x C     3.0134  -12.9122
            31  O5x O     5.4023   -8.7057
            32  C1a C     7.8900  -12.9222
            33  O2x O    18.8243   -6.1973
            34  C8x C    19.6510   -5.0674
            35  C8x C    18.8319   -3.9320
            36  C8x C    17.4989   -4.3602
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     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    9  14 1
            16   12  15 1
            17   15  16 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  16 1
            22   17  16 2
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   25  26 1
            30    1  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34    2  30 1
            35    6  31 2
            36    4  32 1
            37   26  33 1
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   26  36 2


entry: D03057
name: --- - Basifungin (USAN)
formula: C60H92N8O11
activity: Antifungal
remark: Therapeutic category: 6179
kcf:
ATOM        79
            1   C1y C    26.8100   -9.2400
            2   C1d C    28.2100   -9.2400
            3   C7x C    26.1100   -8.0276
            4   N1y N    26.1100  -10.4524
            5   C5x C    26.8100  -11.6649
            6   O5x O    28.2100  -11.6649
            7   C1y C    26.1100  -12.8773
            8   N1x N    26.8100  -14.0897
            9   C5x C    26.1100  -15.3022
            10  C1y C    26.8100  -16.5146
            11  O7x O    24.7102   -8.0276
            12  O5x O    24.7103  -15.3022
            13  C1b C    23.3100  -12.8773
            14  C1c C    26.1077  -17.7311
            15  C1a C    24.7102  -17.7310
            16  C1a C    26.7992  -18.9286
            17  O7x O    26.8004   -6.8321
            18  C1y C    26.8004   -5.0821
            19  C5x C    28.2877   -4.3851
            20  C1c C    25.6072   -4.3935
            21  C1b C    24.3975   -5.0923
            22  C1a C    23.2170   -4.4110
            23  C1a C    25.6071   -3.0101
            24  N1y N    30.3449   -5.0879
            25  C1y C    32.0116   -4.4086
            26  O5x O    28.2877   -3.0100
            27  C1a C    30.2754   -6.8596
            28  C5x C    33.6983   -5.0998
            29  C1c C    32.0118   -3.0102
            30  O5x O    34.8851   -4.4147
            31  N1x N    33.6983   -6.8597
            32  O1a O    29.6100   -9.2400
            33  C1c C    22.6088  -14.0918
            34  C1a C    24.7102  -10.4524
            35  C1a C    21.2102  -14.0917
            36  C1a C    23.2998  -15.2883
            37  C1a C    28.2100   -7.8400
            38  C1a C    28.2100  -10.6400
            39  C1y C    34.8895   -7.5476
            40  C1b C    36.9845   -6.8636
            41  C5x C    34.8896   -8.9597
            42  N1y N    36.0798   -9.6470
            43  C8y C    36.9847   -5.4602
            44  O5x O    33.6550   -9.6728
            45  C1a C    37.2643   -8.9632
            46  C1y C    36.0800  -11.0597
            47  C1b C    37.6200  -11.7468
            48  C5x C    34.8452  -11.7730
            49  C8x C    38.1787   -4.7709
            50  C8x C    38.1787   -3.3709
            51  C8x C    36.9662   -2.6709
            52  C8x C    35.7723   -3.3602
            53  C8x C    35.7723   -4.7602
            54  C1a C    33.0680   -2.3197
            55  C1a C    30.6431   -2.3005
            56  O5x O    33.6382  -11.0765
            57  N1y N    28.2100  -16.5146
            58  C1a C    28.9124  -17.7311
            59  C5x C    28.9076  -15.3062
            60  C1y C    31.0098  -15.3061
            61  O5x O    28.2184  -14.1128
            62  N1x N    30.9995  -14.1116
            63  O5x O    32.4259  -11.7768
            64  C5x C    32.4262  -13.1768
            65  C1y C    33.6332  -13.8733
            66  N1y N    34.8455  -13.1730
            67  C1x C    33.9246  -15.2426
            68  C1x C    35.3170  -15.3887
            69  C1x C    35.8861  -14.1096
            70  C1c C    32.0162  -16.4435
            71  C1b C    32.0162  -17.8435
            72  C1a C    33.2837  -15.9150
            73  C1a C    33.2116  -18.5339
            74  C8y C    37.6203  -13.1597
            75  C8x C    36.3854  -13.8734
            76  C8x C    36.3860  -15.2734
            77  C8x C    37.5987  -15.9729
            78  C8x C    38.8336  -15.2592
            79  C8x C    38.8330  -13.8592
BOND        82
            1     1   3 1
            2     1   4 1
            3     4   5 1
            4     5   6 2
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     3  11 2
            10    9  12 2
            11    7  13 1 #Up
            12   10  14 1 #Up
            13   14  15 1
            14   14  16 1
            15    3  17 1
            16   17  18 1
            17   18  19 1
            18   18  20 1
            19   20  21 1
            20   21  22 1
            21   20  23 1 #Up
            22   19  24 1
            23   24  25 1
            24   19  26 2
            25   24  27 1
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 2
            29   28  31 1
            30    1   2 1 #Down
            31    2  32 1
            32   13  33 1
            33    4  34 1
            34   33  35 1
            35   33  36 1
            36    2  37 1
            37    2  38 1
            38   31  39 1
            39   39  40 1 #Up
            40   39  41 1
            41   41  42 1
            42   40  43 1
            43   41  44 2
            44   42  45 1
            45   42  46 1
            46   46  47 1 #Up
            47   46  48 1
            48   43  49 2
            49   49  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   43  53 1
            54   29  54 1
            55   29  55 1
            56   48  56 2
            57   10  57 1
            58   57  58 1
            59   57  59 1
            60   59  60 1
            61   59  61 2
            62   60  62 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   48  66 1
            67   65  67 1
            68   67  68 1
            69   68  69 1
            70   66  69 1
            71   62  64 1
            72   60  70 1
            73   70  71 1
            74   70  72 1 #Down
            75   71  73 1
            76   47  74 1
            77   74  75 2
            78   75  76 1
            79   76  77 2
            80   77  78 1
            81   78  79 2
            82   74  79 1


entry: D03059
name: --- - Batabulin sodium (USAN)
formula: C13H6F6NO3S. Na
activity:
Treatment of various refractory cancers, including hepatocellular carcinoma, breast, colon and non-small cell lung cancer

kcf:
ATOM        25
            1   C8y C    20.9568  -17.4172
            2   O2a O    22.1407  -18.1136
            3   C8x C    20.9568  -15.9547
            4   C8y C    19.7032  -18.1136
            5   C1a C    23.3247  -17.4172
            6   C8x C    19.7032  -15.2582
            7   C8x C    18.5193  -17.4172
            8   C8y C    18.5193  -15.9547
            9   N0  N    17.3354  -15.2582 #-
            10  S4a S    16.0818  -15.9547
            11  C8y C    14.8979  -15.2582
            12  O3c O    17.3354  -16.7207
            13  O3c O    15.0372  -16.7207
            14  X   F    19.6862  -19.5299
            15  C8y C    14.9092  -13.8600
            16  C8y C    13.7025  -13.1502
            17  C8y C    12.4845  -13.8403
            18  C8y C    12.4731  -15.2385
            19  C8y C    13.6798  -15.9483
            20  X   F    13.6685  -17.3599
            21  X   F    11.2358  -15.9392
            22  X   F    11.2686  -13.1248
            23  X   F    13.7140  -11.7600
            24  X   F    16.1279  -13.1696
            25  Z   Na   27.0900  -17.2900 #+
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13    7   8 2
            14    4  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   18  21 1
            23   17  22 1
            24   16  23 1
            25   15  24 1


entry: D03060
name: --- - Batanopride hydrochloride (USAN)
formula: C17H26ClN3O3. HCl
activity: Anti-emetic
kcf:
ATOM        25
            1   C8y C    25.1625  -19.2382
            2   C8y C    25.1625  -17.8342
            3   C8x C    23.9624  -19.9314
            4   C5a C    26.3801  -19.9314
            5   C8x C    23.9624  -17.1294
            6   O2a O    26.3801  -17.1294
            7   C8y C    22.7449  -19.2382
            8   N1b N    27.5917  -19.2323
            9   O5a O    26.3801  -21.3352
            10  C8y C    22.7449  -17.8342
            11  X   Cl   21.5333  -19.9314
            12  C1b C    28.8092  -19.9314
            13  N1a N    21.5333  -17.1294
            14  C1b C    30.0208  -19.2323
            15  N1c N    31.2383  -19.9256
            16  C1b C    32.4501  -19.2323
            17  C1b C    31.2383  -21.3295
            18  C1a C    33.6560  -19.9256
            19  C1a C    32.4501  -22.0343
            20  C1c C    26.3817  -15.7500
            21  C5a C    27.6012  -15.0478
            22  C1a C    25.1763  -15.0522
            23  C1a C    28.7978  -15.7407
            24  O5a O    27.6029  -13.6502
            25  X   Cl   38.8500  -20.0900
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7  10 2
            20    6  20 1
            21   20  21 1
            22   20  22 1
            23   21  23 1
            24   21  24 2


entry: D03061
name: --- - Batimastat (USAN)
formula: C23H31N3O4S2
activity: Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        32
            1   C1a C    38.6400  -17.2900
            2   N1b N    37.3800  -17.9900
            3   C5a C    36.1900  -17.2900
            4   C1c C    35.0000  -17.9900
            5   N1b N    33.7400  -17.2900
            6   C5a C    32.5500  -17.9900
            7   C1c C    31.3600  -17.2900
            8   C1c C    30.1000  -17.9900
            9   C5a C    28.9100  -17.2900
            10  N1b N    27.7200  -17.9900
            11  O1b O    26.5300  -17.2900
            12  O5a O    28.9100  -15.8900
            13  C1b C    30.1000  -19.3900
            14  C1b C    31.3600  -15.8900
            15  O5a O    32.5500  -19.3900
            16  C1b C    35.0000  -19.3900
            17  O5a O    36.1900  -15.8900
            18  C8y C    36.1900  -20.0900
            19  C8x C    36.1900  -21.4900
            20  C8x C    37.4500  -22.1900
            21  C8x C    38.6400  -21.4900
            22  C8x C    38.6400  -20.0900
            23  C8x C    37.4500  -19.3900
            24  C1c C    32.5500  -15.1900
            25  C1a C    33.7400  -15.8900
            26  C1a C    32.5500  -13.7900
            27  S2a S    28.9100  -20.0900
            28  C8y C    28.9100  -21.4900
            29  C8x C    27.7900  -22.3300
            30  C8x C    28.2100  -23.6600
            31  C8x C    29.6100  -23.6600
            32  S2x S    30.0300  -22.3300
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 2
            12    8  13 1 #Down
            13    7  14 1 #Up
            14    6  15 2
            15    4  16 1 #Down
            16    3  17 2
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   14  24 1
            25   24  25 1
            26   24  26 1
            27   13  27 1
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   28  32 1


entry: D03062
name: --- - Bazedoxifene acetate (USAN)
formula: C30H34N2O3. C2H4O2
activity: Prevention or treatment of osteoporosis [estrogen receptor modulator]
kcf:
ATOM        39
            1   C1a C    29.1662  -22.7714
            2   C6a C    30.3578  -22.0703
            3   O6a O    31.5495  -22.7714
            4   O6a O    30.3578  -20.6682
            5   C8y C    22.8914  -15.6561
            6   C8x C    22.8914  -17.0608
            7   C8x C    24.0853  -17.7631
            8   C8y C    25.3495  -17.0608
            9   C8y C    25.3495  -15.6561
            10  C8x C    24.0853  -14.9538
            11  N4y N    26.6839  -17.4821
            12  C8y C    27.4564  -16.3584
            13  C8y C    26.6839  -15.2347
            14  C8y C    28.8611  -16.3584
            15  C8x C    29.5634  -17.5524
            16  C8x C    30.9680  -17.5524
            17  C8y C    31.6703  -16.3584
            18  C8x C    30.9680  -15.1645
            19  C8x C    29.5634  -15.1645
            20  O1a O    33.0750  -16.3584
            21  O1a O    21.6974  -14.9538
            22  C1a C    27.1053  -13.9003
            23  C1b C    26.6839  -18.8868
            24  C8y C    25.4900  -19.5891
            25  C8x C    24.2960  -18.8868
            26  C8x C    23.0318  -19.5891
            27  C8y C    23.0318  -20.9937
            28  C8x C    24.2258  -21.6960
            29  C8x C    25.4900  -20.9937
            30  O2a O    21.8379  -21.6960
            31  C1b C    20.5737  -20.9937
            32  C1b C    19.3798  -21.6960
            33  N1y N    18.1859  -20.9937
            34  C1x C    15.0957  -20.2914
            35  C1x C    16.2194  -19.3784
            36  C1x C    17.5538  -19.7296
            37  C1x C    15.0957  -21.6960
            38  C1x C    17.5538  -22.2579
            39  C1x C    16.2194  -22.5388
BOND        42
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13    9  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   17  20 1
            22    5  21 1
            23   13  22 1
            24   11  23 1
            25   23  24 1
            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   30  31 1
            34   31  32 1
            35   32  33 1
            36   36  33 1
            37   34  37 1
            38   33  38 1
            39   35  36 1
            40   37  39 1
            41   34  35 1
            42   38  39 1


entry: D03063
activity: Immunizing agent [active]
remark: Therapeutic category: 6311 6391
name:
--- 
- Freeze-dried BCG vaccine (for percutaneous use) (JP15)
- BCG vaccine (USP)
- Immunobladder (TN)


entry: D03064
name: --- - Becanthone hydrochloride (USAN) - Loranil (TN)
formula: C21H26N2O2S. HCl
activity: Antischistosomal
kcf:
ATOM        27
            1   N1b N    26.3200  -16.1700
            2   C8x C    32.3400  -14.0700
            3   C8x C    32.3400  -12.6700
            4   C8x C    31.1500  -11.9700
            5   C8y C    29.9600  -12.6700
            6   C8y C    29.9600  -14.0700
            7   C8x C    31.1500  -14.7700
            8   S2x S    28.7000  -11.9700
            9   C8y C    27.5100  -12.6700
            10  C8y C    27.5100  -14.0700
            11  C8y C    28.7000  -14.7700
            12  C8y C    26.3200  -11.9700
            13  C8x C    25.0600  -12.6700
            14  C8x C    25.0600  -14.0700
            15  C8y C    26.3200  -14.7700
            16  O5x O    28.7000  -16.1700
            17  C1a C    26.3200  -10.5700
            18  C1b C    25.1300  -16.8700
            19  C1b C    23.9176  -16.1700
            20  N1c N    22.7051  -16.8700
            21  C1b C    21.4927  -16.1700
            22  C1a C    20.2803  -16.8700
            23  C1d C    22.7051  -18.2698
            24  O1a O    22.7051  -19.6698
            25  C1a C    24.1051  -18.2698
            26  C1a C    21.3051  -18.2698
            27  X   Cl   35.6300  -15.3300
BOND        28
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 1
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 2
            18   12  17 1
            19    1  15 1
            20    1  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1


entry: D03067
name: --- - Belfosdil (USAN)
formula: C27H50O7P2
activity: Antihypertensive [calcium channel blocker]
kcf:
ATOM        36
            1   C8x C    11.1300  -18.4100
            2   C8x C    11.1300  -19.8100
            3   C8x C    12.3424  -20.5100
            4   C8x C    13.5549  -19.8100
            5   C8y C    13.5549  -18.4100
            6   C8x C    12.3424  -17.7100
            7   O2a O    14.7924  -17.7100
            8   C1b C    16.0049  -18.4100
            9   C1b C    17.2173  -17.7100
            10  C1c C    18.4297  -18.4100
            11  C1b C    19.6422  -17.7100
            12  C1b C    18.4297  -19.8099
            13  P1b P    19.6274  -20.5014
            14  O2b O    20.8124  -19.8100
            15  C1b C    22.0249  -20.5100
            16  C1b C    23.2373  -19.8100
            17  C1b C    24.4497  -20.5100
            18  C1a C    25.6622  -19.8100
            19  O2b O    19.6307  -21.9097
            20  C1b C    20.8124  -22.6100
            21  C1b C    22.0249  -21.9100
            22  C1b C    23.2373  -22.6100
            23  C1a C    24.4497  -21.9100
            24  O3b O    18.4149  -21.2014
            25  P1b P    19.6423  -16.3103
            26  O2b O    20.8824  -15.6100
            27  C1b C    22.0949  -16.3100
            28  C1b C    23.3073  -15.6100
            29  C1b C    24.5197  -16.3100
            30  C1a C    25.7322  -15.6100
            31  O2b O    19.6423  -14.2103
            32  C1b C    20.8824  -13.5100
            33  C1b C    22.0949  -14.2100
            34  C1b C    23.3073  -13.5100
            35  C1a C    24.5197  -14.2100
            36  O3b O    18.4297  -15.6100
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   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   13  24 2
            25   11  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   25  36 2


entry: D03070
name: --- - Beloxamide (USAN)
formula: C18H21NO2
activity: Antihyperlipoproteinemic
kcf:
ATOM        21
            1   C8x C    11.2700  -13.0900
            2   C8x C    11.2700  -14.4900
            3   C8x C    12.4824  -15.1900
            4   C8x C    13.6949  -14.4900
            5   C8y C    13.6949  -13.0900
            6   C8x C    12.4824  -12.3900
            7   C1b C    14.9324  -12.3900
            8   O2a O    16.1449  -13.0900
            9   N1c N    17.3573  -12.3900
            10  C1b C    18.5697  -13.0900
            11  C1b C    19.7822  -12.3900
            12  C1b C    20.9946  -13.0900
            13  C8y C    22.2070  -12.3900
            14  C5a C    17.3573  -10.9900
            15  C1a C    18.5718  -10.2888
            16  O5a O    16.1469  -10.2912
            17  C8x C    23.4066  -13.0827
            18  C8x C    24.6191  -12.3828
            19  C8x C    24.6192  -10.9828
            20  C8x C    23.4196  -10.2901
            21  C8x C    22.2071  -10.9900
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1
            15   14  15 1
            16   14  16 2
            17   13  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   13  21 1


entry: D03071
name: --- - Beloxepin (USAN)
formula: C19H21NO2
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C1y C    28.1400  -16.8700
            2   C1z C    29.5400  -16.8700
            3   O2x O    28.9100  -13.7900
            4   C8y C    27.5800  -14.4200
            5   C8y C    27.3000  -15.7500
            6   C8x C    25.9700  -16.1700
            7   C8x C    24.9200  -15.1900
            8   C8x C    25.2700  -13.8600
            9   C8y C    26.6000  -13.4400
            10  C8y C    30.4500  -15.8200
            11  C8y C    30.1000  -14.4200
            12  C8x C    31.1500  -13.5100
            13  C8x C    32.4800  -13.9300
            14  C8x C    32.7600  -15.2600
            15  C8x C    31.7800  -16.2400
            16  C1x C    30.2400  -18.1300
            17  C1x C    29.5400  -19.3200
            18  N1y N    28.1400  -19.3200
            19  C1x C    27.4400  -18.0600
            20  C1a C    27.4400  -20.5100
            21  C1a C    26.8800  -12.1100
            22  O1a O    30.9400  -16.8700
BOND        25
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9   4 1
            5     1   2 1
            6     2  10 1
            7     1   5 1
            8    11   3 1
            9     4   3 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    4   5 2
            17    5   6 1
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
            24    9  21 1
            25    2  22 1 #Down


entry: D03072
name: --- - Bemarinone hydrochloride (USAN)
formula: C11H12N2O3. HCl
activity: Cardiotonic [positive inotropic]; Cardiotonic [vasodilator]
remark: Therapeutic category: 2119
kcf:
ATOM        17
            1   C8y C    24.1941  -17.9443
            2   C8y C    25.4604  -18.7181
            3   C8y C    24.1941  -16.5373
            4   C8y C    22.9982  -18.6478
            5   C1a C    25.4604  -20.0547
            6   N5x N    26.6563  -18.0146
            7   C8x C    22.9982  -15.8338
            8   N4x N    25.4604  -15.9042
            9   C8y C    21.8023  -17.9443
            10  C8y C    26.6563  -16.6077
            11  C8x C    21.8023  -16.5373
            12  O2a O    20.5360  -18.6478
            13  C1a C    19.3401  -17.9443
            14  O2a O    22.9982  -20.0547
            15  C1a C    21.8023  -20.7582
            16  O5x O    27.8522  -15.9042
            17  X   Cl   30.8000  -19.3200
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    8  10 1
            13    9  11 1
            14   12  13 1
            15    4  14 1
            16   14  15 1
            17   10  16 2


entry: D03073
name: --- - Bemesetron (USAN)
formula: C15H17Cl2NO2
activity: Anti-emetic
remark: Therapeutic category: 2391
kcf:
ATOM        20
            1   C1x C    13.1138  -19.0208
            2   C1x C    13.4419  -17.8491
            3   C1y C    14.2855  -18.7396
            4   C1y C    14.6136  -17.5679
            5   N1y N    13.3482  -16.2556
            6   C1x C    16.1602  -18.7396
            7   C1x C    15.8790  -17.5679
            8   C1y C    17.1913  -19.3020
            9   O7a O    18.2693  -20.1925
            10  C7a C    19.4879  -20.1925
            11  C8y C    20.0972  -19.1145
            12  O7a O    20.0972  -21.3173
            13  C1a C    12.5991  -15.0714
            14  C8x C    21.4900  -19.1017
            15  C8y C    22.1788  -17.8829
            16  C8x C    21.4677  -16.6770
            17  C8y C    20.0750  -16.6897
            18  C8x C    19.3861  -17.9085
            19  X   Cl   19.3546  -15.4687
            20  X   Cl   23.5899  -17.8703
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21   17  19 1
            22   15  20 1


entry: D03074
name: --- - Bemitradine (USAN)
formula: C15H17N5O
activity: Antihypertensive; Diuretic
remark: Therapeutic category: 2179
kcf:
ATOM        21
            1   C8y C    12.3200  -19.3200
            2   N5x N    12.3200  -17.9200
            3   C8y C    13.5100  -17.2200
            4   N4y N    14.7700  -17.9200
            5   C8y C    14.7700  -19.3200
            6   C8y C    13.5100  -20.0200
            7   N5x N    16.1000  -17.5000
            8   C8x C    16.8700  -18.6200
            9   N5x N    16.1000  -19.7400
            10  C8y C    11.1300  -20.0200
            11  C8x C    11.1300  -21.4200
            12  C8x C     9.8700  -22.1200
            13  C8x C     8.6800  -21.4200
            14  C8x C     8.6800  -20.0200
            15  C8x C     9.8700  -19.3200
            16  C1b C    13.5100  -21.4200
            17  N1a N    13.5100  -15.8200
            18  C1b C    14.7000  -22.1200
            19  O2a O    15.8900  -21.4200
            20  C1b C    17.0800  -22.1200
            21  C1a C    18.2700  -21.4200
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    1  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    6  16 1
            19    3  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1


entry: D03075
name: --- - Bemoradan (USAN)
formula: C13H13N3O3
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        19
            1   C8y C    21.2541  -17.5243
            2   O2x O    22.5204  -18.2981
            3   C8y C    21.2541  -16.1173
            4   C8x C    20.0582  -18.2278
            5   C1x C    23.7163  -17.5946
            6   C8x C    20.0582  -15.4138
            7   N1x N    22.5204  -15.4842
            8   C8y C    18.8623  -17.5243
            9   C5x C    23.7163  -16.1877
            10  C8x C    18.8623  -16.1173
            11  C2y C    17.5960  -18.2278
            12  C1y C    16.4001  -17.5243
            13  O5x O    24.9122  -15.4842
            14  C1x C    15.1820  -18.2144
            15  C5x C    15.1706  -19.6143
            16  N1x N    16.3665  -20.3178
            17  N2x N    17.5846  -19.6277
            18  C1a C    16.4120  -16.1004
            19  O5x O    13.9733  -20.2926
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    7   9 1
            12    8  10 1
            13   11  12 1
            14    9  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 2
            20   12  18 1
            21   15  19 2


entry: D03076
name: --- - Benapryzine hydrochloride (USAN)
formula: C21H27NO3. HCl
activity: Anticholinergic
kcf:
ATOM        26
            1   C8x C    21.0110  -16.3264
            2   C8x C    21.0110  -17.7320
            3   C8x C    22.2283  -18.4348
            4   C8x C    23.4455  -17.7320
            5   C8y C    23.4455  -16.3264
            6   C8x C    22.2283  -15.6236
            7   C1d C    24.6816  -15.6126
            8   C8y C    25.8916  -16.3110
            9   C8x C    25.8920  -17.7316
            10  C8x C    27.1094  -18.4341
            11  C8x C    28.3265  -17.7309
            12  C8x C    28.3260  -16.3102
            13  C8x C    27.1086  -15.6078
            14  C7a C    24.6813  -14.2181
            15  O7a O    23.4521  -13.5086
            16  O7a O    25.8866  -13.5218
            17  C1b C    27.0779  -14.2097
            18  C1b C    28.2730  -13.5194
            19  N1c N    29.4674  -14.2090
            20  C1b C    30.6620  -13.5191
            21  C1b C    31.8567  -14.2088
            22  C1a C    33.0511  -13.5190
            23  C1b C    29.4676  -15.6206
            24  C1a C    30.6650  -16.3118
            25  O1a O    23.4691  -14.9126
            26  X   Cl   33.1655  -18.3613
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   19  23 1
            25   23  24 1
            26    7  25 1


entry: D03077
name: --- - Benazeprilat (USAN)
formula: C22H24N2O5
activity: Enzyme inhibitor [angiotensin-converting]
remark: Therapeutic category: 2144
kcf:
ATOM        29
            1   C1x C    23.1000  -17.4300
            2   C8y C    22.1900  -16.3100
            3   C8y C    22.4700  -14.9800
            4   N1y N    23.7300  -14.3500
            5   C1x C    24.5000  -17.4300
            6   C5x C    24.9900  -14.9100
            7   C1y C    25.3400  -16.2400
            8   C8x C    21.4200  -14.0000
            9   C8x C    20.0900  -14.4900
            10  C8x C    19.8100  -15.8200
            11  C8x C    20.8600  -16.7300
            12  O5x O    26.1100  -14.0000
            13  N1b N    26.7400  -16.2400
            14  C1c C    27.4400  -17.5000
            15  C1b C    28.8400  -17.5000
            16  C6a C    26.7400  -18.6900
            17  C1b C    29.5400  -16.2400
            18  C8y C    30.9400  -16.2400
            19  O6a O    25.3400  -18.6900
            20  O6a O    27.4400  -19.8800
            21  C8x C    31.6400  -17.5000
            22  C8x C    33.0400  -17.5000
            23  C8x C    33.7400  -16.3100
            24  C8x C    33.0400  -15.0500
            25  C8x C    31.6400  -15.0500
            26  C1b C    23.7300  -12.9500
            27  C6a C    24.9424  -12.2500
            28  O6a O    26.1379  -12.9404
            29  O6a O    24.9425  -10.8502
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14    7  13 1 #Up
            15   13  14 1
            16   14  15 1 #Up
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 2
            21   16  20 1
            22   18  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   18  25 1
            28    4  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: D03078
name: --- - Bendacalol mesylate (USAN)
formula: C20H23NO6. CH4SO3
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        32
            1   C8x C    16.3213  -14.9368
            2   C8x C    16.3213  -16.3413
            3   C8x C    17.5376  -17.0436
            4   C8y C    18.7540  -16.3413
            5   C8y C    18.7540  -14.9368
            6   C8x C    17.5376  -14.2346
            7   O2x O    19.9703  -17.0436
            8   C1y C    21.1866  -16.3413
            9   C1x C    21.1866  -14.9368
            10  O2x O    19.9703  -14.2346
            11  C1c C    22.3880  -17.0351
            12  C1b C    23.5802  -16.3469
            13  N1b N    24.7748  -17.0367
            14  C1b C    25.9682  -16.3477
            15  C1c C    27.1622  -17.0371
            16  C1y C    28.3561  -16.3479
            17  O2x O    29.5724  -17.0501
            18  C8y C    30.7887  -16.3479
            19  C8y C    30.7887  -14.9433
            20  O2x O    29.5724  -14.2411
            21  C1x C    28.3561  -14.9433
            22  C8x C    32.0051  -17.0501
            23  C8x C    33.2214  -16.3479
            24  C8x C    33.2214  -14.9433
            25  C8x C    32.0051  -14.2411
            26  O1a O    22.3881  -18.4478
            27  O1a O    27.1623  -18.4479
            28  S4a S    38.7495  -16.4251
            29  C1a C    37.3498  -16.4193
            30  O1d O    40.1491  -16.4251
            31  O3c O    38.8136  -15.0254
            32  O3c O    38.8136  -17.8248
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10   5 1
            12    8  11 1
            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   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   18  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   19  25 2
            29   11  26 1 #Down
            30   15  27 1 #Down
            31   28  29 1
            32   28  30 1
            33   28  31 2
            34   28  32 2


entry: D03079
name: --- - Benorterone (USAN)
formula: C19H28O2
activity: Anti-androgen
kcf:
ATOM        21
            1   C1x C    14.4200  -12.8100
            2   C5x C    14.4200  -14.2100
            3   C2x C    15.6324  -14.9100
            4   C2y C    16.8449  -14.2100
            5   C1z C    16.8449  -12.8100
            6   C1x C    15.6324  -12.1100
            7   C1x C    19.2697  -14.2100
            8   C1y C    19.2697  -12.8100
            9   C1y C    18.0573  -12.1100
            10  C1y C    20.4822  -12.1100
            11  C1z C    20.4822  -10.7100
            12  C1x C    19.2697  -10.0100
            13  C1x C    18.0573  -10.7100
            14  C1x C    22.9070  -12.1100
            15  C1x C    22.9070  -10.7100
            16  C1z C    21.6946  -10.0100
            17  O5x O    13.2076  -14.9100
            18  C1a C    16.8449  -11.4100
            19  C1a C    20.4822   -9.3100
            20  O1a O    21.6946   -8.1900
            21  C1a C    22.9070   -9.3100
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   11  16 1
            20    2  17 2
            21    5  18 1 #Up
            22   11  19 1 #Up
            23   16  20 1 #Up
            24   16  21 1 #Down


entry: D03080
name: --- - Benoxaprofen (USAN) - Oraflex (TN)
formula: C16H12ClNO3
activity: Anti-inflammatory; Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        21
            1   C8y C    21.7516  -25.2001
            2   C8x C    21.7516  -26.6043
            3   C8x C    22.9674  -27.3063
            4   C8y C    24.1836  -26.6043
            5   C8y C    24.1836  -25.2001
            6   C8x C    22.9674  -24.4981
            7   O2x O    25.5190  -27.0381
            8   C8y C    26.3443  -25.9023
            9   N5x N    25.5190  -24.7663
            10  C8y C    27.7191  -25.9023
            11  C8x C    28.4212  -27.1182
            12  C8x C    29.8253  -27.1182
            13  C8y C    30.5274  -25.9023
            14  C8x C    29.8253  -24.6862
            15  C8x C    28.4212  -24.6862
            16  C1c C    20.5356  -24.4981
            17  X   Cl   31.9062  -25.9019
            18  C6a C    19.3021  -25.2097
            19  C1a C    20.5356  -23.1293
            20  O6a O    18.1242  -24.5292
            21  O6a O    19.3011  -26.6329
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            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   16  18 1
            21   16  19 1
            22   18  20 1
            23   18  21 2


entry: D03081
name: --- - Bensalan (USAN)
formula: C14H10Br3NO2
activity: Disinfectant
kcf:
ATOM        20
            1   C8x C    12.8800  -25.9000
            2   C8y C    12.8800  -27.3000
            3   C8y C    14.0924  -28.0000
            4   C8y C    15.3049  -27.3000
            5   C8x C    15.3049  -25.9000
            6   C8y C    14.0924  -25.2000
            7   X   Br   14.0924  -23.8002
            8   X   Br   11.6676  -28.0000
            9   O1a O    14.0924  -29.3998
            10  C5a C    16.5360  -28.0110
            11  N1b N    17.7412  -27.3153
            12  O5a O    16.5357  -29.3999
            13  C1b C    18.9235  -27.9981
            14  C8y C    20.1175  -27.3088
            15  C8x C    21.3054  -27.9948
            16  C8x C    22.5179  -27.2949
            17  C8y C    22.5180  -25.8949
            18  C8x C    21.3301  -25.2089
            19  C8x C    20.1176  -25.9088
            20  X   Br   23.7446  -25.1866
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  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   17  20 1


entry: D03082
name: --- - Benserazide (USAN)
formula: C10H15N3O5
activity: Inhibitor [decarboxylase]
remark: Therapeutic category: 1169
kcf:
ATOM        18
            1   C8y C    20.1225  -25.1372
            2   C8y C    20.1225  -26.5395
            3   C8x C    21.3399  -27.2406
            4   C8x C    22.5501  -26.5395
            5   C8y C    22.5501  -25.1372
            6   C8y C    21.3399  -24.4361
            7   O1a O    21.3416  -23.0337
            8   O1a O    18.9084  -24.4354
            9   O1a O    18.9084  -27.2413
            10  C1b C    23.7557  -24.4432
            11  N1b N    24.9668  -25.1443
            12  N1b N    26.1778  -24.4502
            13  C5a C    27.3889  -25.1513
            14  C1c C    28.6000  -24.4573
            15  C1b C    29.8110  -25.1585
            16  O1a O    31.0221  -24.4645
            17  O5a O    27.3859  -26.5536
            18  N1a N    28.6030  -23.0549
BOND        18
            1     2   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    6   7 1
            14   15  16 1
            15   13  17 2
            16    1   8 1
            17   14  18 1
            18    1   2 2


entry: D03083
name: --- - Bentazepam (USAN)
formula: C17H16N2OS
activity: Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        21
            1   C2y C    14.7000  -14.3500
            2   C8y C    13.8600  -13.2300
            3   C8y C    14.2100  -11.9000
            4   N1x N    15.4700  -11.3400
            5   N2x N    16.1000  -14.3500
            6   C5x C    16.7300  -11.9700
            7   C1x C    17.0100  -13.3000
            8   C8y C    14.0700  -15.6100
            9   C8x C    12.6700  -15.6100
            10  C8x C    11.9700  -16.8000
            11  C8x C    12.6700  -17.9900
            12  C8x C    14.0700  -17.9900
            13  C8x C    14.7700  -16.8000
            14  O5x O    17.8383  -11.1146
            15  S2x S    13.0532  -11.1561
            16  C8y C    11.9883  -12.0264
            17  C8y C    12.4869  -13.2381
            18  C1x C    10.6046  -11.8136
            19  C1x C     9.7284  -12.9055
            20  C1x C    10.2270  -14.1872
            21  C1x C    11.6108  -14.4001
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 2
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19    2  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1


entry: D03086
name: --- - Benurestat (USAN)
formula: C9H9ClN2O3
activity: Enzyme inhibitor [urease]
kcf:
ATOM        15
            1   C8y C    14.1935   -9.3746
            2   C5a C    15.4261  -10.1106
            3   C8x C    14.1935   -7.9844
            4   C8x C    13.0019  -10.0756
            5   N1b N    16.6236   -9.4213
            6   O5a O    15.4261  -11.5186
            7   C8x C    13.0019   -7.2834
            8   C8x C    11.7810   -9.3631
            9   C1b C    17.8388  -10.1399
            10  C8y C    11.7810   -7.9844
            11  C5a C    19.0421   -9.4447
            12  X   Cl   10.5484   -7.2424
            13  N1b N    20.2555  -10.1447
            14  O1b O    21.4462   -9.4566
            15  O5a O    19.0417   -8.0500
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12    8  10 1
            13   11  13 1
            14   13  14 1
            15   11  15 2


entry: D03087
name: --- - Benzetimide hydrochloride (USAN) - Dioxatrine (TN)
formula: C23H26N2O2. HCl
activity: Anticholinergic
kcf:
ATOM        28
            1   C1z C    29.5400  -15.9600
            2   C1x C    29.5400  -17.2900
            3   C1x C    30.7300  -17.9900
            4   C5x C    31.9200  -17.2900
            5   N1x N    31.9200  -15.9600
            6   C5x C    30.7300  -15.2600
            7   O5x O    30.7300  -13.9300
            8   O5x O    33.1100  -17.9900
            9   C1y C    28.3500  -15.2600
            10  C1x C    28.3500  -13.9300
            11  C1x C    27.1600  -13.2300
            12  N1y N    26.0400  -13.9300
            13  C1x C    26.0400  -15.2600
            14  C1x C    27.1600  -15.9600
            15  C8y C    27.3700  -17.2900
            16  C1b C    24.8500  -13.2300
            17  C8y C    23.6600  -13.9300
            18  C8x C    22.5400  -13.2300
            19  C8x C    21.3500  -13.9300
            20  C8x C    21.3500  -15.2600
            21  C8x C    22.4700  -15.9600
            22  C8x C    23.6600  -15.2600
            23  C8x C    24.9200  -17.2900
            24  C8x C    24.9200  -18.6900
            25  C8x C    26.1100  -19.3900
            26  C8x C    27.3700  -18.6900
            27  C8x C    26.1100  -16.5900
            28  X   Cl   36.2957  -16.4272
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16    1  15 1
            17   12  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   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  15 1
            29   15  27 2
            30   23  27 1


entry: D03088
name: --- - Benzilonium bromide (USAN) - Portyn (TN)
formula: C22H28NO3. Br
activity: Anticholinergic
kcf:
ATOM        27
            1   C8x C    21.7950  -18.7372
            2   C8x C    21.7950  -20.1401
            3   C8x C    23.0100  -20.8415
            4   C8x C    24.2249  -20.1401
            5   C8y C    24.2249  -18.7372
            6   C8x C    23.0100  -18.0357
            7   C1d C    25.4587  -18.0247
            8   C8y C    26.6663  -18.7218
            9   C7a C    25.4584  -16.6329
            10  C8x C    26.6667  -20.1397
            11  C8x C    27.8818  -20.8408
            12  C8x C    29.0967  -20.1390
            13  C8x C    29.0962  -18.7210
            14  C8x C    27.8810  -18.0200
            15  O7a O    24.2315  -15.9247
            16  O7a O    26.6613  -15.9379
            17  C1y C    26.6612  -14.5285
            18  C1x C    27.7789  -13.7160
            19  N2y N    27.3516  -12.4020 #+
            20  C1x C    25.9698  -12.4023
            21  C1x C    25.5431  -13.7166
            22  C1b C    28.1603  -11.2884
            23  C1a C    29.5748  -11.2964
            24  C1b C    26.7201  -11.1637
            25  C1a C    25.3041  -11.1601
            26  O1a O    24.2462  -17.3247
            27  X   Br   29.5170  -14.0439 #-
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     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  14 1
            15    9  15 2
            16    9  16 1
            17   14  13 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 1
            24   19  22 1
            25   22  23 1
            26   19  24 1
            27   24  25 1
            28    7  26 1


entry: D03089
name: --- - Benzoctamine hydrochloride (USAN)
formula: C18H19N. HCl
activity: Relaxant [muscle]; Sedative-hypnotic
kcf:
ATOM        20
            1   C1x C    24.0472  -15.2183
            2   C1x C    24.0472  -16.3402
            3   C1z C    23.5564  -14.3068
            4   C8y C    22.2943  -15.0080
            5   C8y C    24.8185  -15.0080
            6   C1b C    23.5564  -12.8343
            7   C8y C    22.2943  -16.4103
            8   C8x C    21.0321  -14.2367
            9   C8y C    24.8185  -16.4805
            10  C8x C    26.0807  -14.3068
            11  N1b N    24.8185  -12.1331
            12  C1y C    23.5564  -17.1817
            13  C8x C    20.9620  -17.1115
            14  C8x C    19.7700  -14.9379
            15  C8x C    26.0105  -17.1817
            16  C8x C    27.3428  -15.0781
            17  C1a C    26.0105  -12.9044
            18  C8x C    19.7700  -16.4103
            19  C8x C    27.3428  -16.4805
            20  X   Cl   31.0100  -15.7500
BOND        22
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18    9  12 1
            19   14  18 2
            20   16  19 1
            21    2  12 1
            22    1   3 1


entry: D03090
name: --- - Benzodepa (USAN)
formula: C12H16N3O3P
activity: Antineoplastic
kcf:
ATOM        19
            1   P1a P    25.9513  -16.4270
            2   N1y N    24.5600  -16.4270
            3   N1b N    27.3427  -16.4270
            4   N1y N    25.9513  -15.0357
            5   O3b O    25.9513  -17.8184
            6   C1x C    23.3774  -17.1227
            7   C1x C    23.3774  -15.7313
            8   C1x C    25.2557  -13.7834
            9   C1x C    26.6470  -13.7834
            10  C7a C    28.0014  -17.6371
            11  O7a O    29.3772  -17.6720
            12  O7a O    27.2596  -18.8503
            13  C1b C    30.1121  -16.4707
            14  C8y C    31.5394  -16.4370
            15  C8x C    32.2815  -17.6557
            16  C8x C    33.6811  -17.6230
            17  C8x C    34.3526  -16.3946
            18  C8x C    33.6105  -15.1758
            19  C8x C    32.2109  -15.2085
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 1
            9     6   7 1
            10    8   9 1
            11    3  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1


entry: D03091
name: --- - Benzoin (JP15/USP) - Benzoin tincture - Anxixang (TN)
formula: C14H12O2
activity: Protectant [topical]
remark: Same as: C01408 Therapeutic category: 5100 7319
kcf:
ATOM        16
            1   C8y C    25.9700  -14.2789
            2   C1c C    24.7586  -14.9811
            3   C8x C    27.1757  -14.9811
            4   C8x C    25.9643  -12.8802
            5   C5a C    23.5472  -14.2789
            6   O1a O    24.7586  -16.3798
            7   C8x C    28.3872  -14.2789
            8   C8x C    27.1757  -12.1779
            9   C8y C    22.3357  -14.9811
            10  O5a O    23.5472  -12.8802
            11  C8x C    28.3872  -12.8802
            12  C8x C    21.1185  -14.2789
            13  C8x C    22.3357  -16.3798
            14  C8x C    19.9071  -14.9811
            15  C8x C    21.1185  -17.0821
            16  C8x C    19.9071  -16.3798
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    9  12 2
            12    9  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  11 1
            17   15  16 1


entry: D03092
name: --- - Benzoxiquine (USAN) - Dioxyline (TN)
formula: C16H11NO2
activity: Disinfectant
kcf:
ATOM        19
            1   C8x C    24.0100  -19.0400
            2   C8x C    24.0100  -17.6400
            3   N5x N    22.8200  -16.9400
            4   C8y C    21.5600  -17.6400
            5   C8y C    21.5600  -19.0400
            6   C8x C    22.8200  -19.7400
            7   C8y C    20.3700  -16.9400
            8   C8x C    19.1800  -17.6400
            9   C8x C    19.1800  -19.0400
            10  C8x C    20.3700  -19.7400
            11  O7a O    20.3700  -15.5400
            12  C7a C    19.1800  -14.8400
            13  O7a O    17.9900  -15.5400
            14  C8y C    19.1800  -13.4400
            15  C8x C    17.9900  -12.6700
            16  C8x C    17.9900  -11.2700
            17  C8x C    19.2500  -10.6400
            18  C8x C    20.4400  -11.3400
            19  C8x C    20.4400  -12.7400
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1


entry: D03093
name: --- - Benzoyl peroxide (USP)
formula: C14H10O4
activity: Keratolytic
comment: Component of Benzaclin (TN)
kcf:
ATOM        18
            1   O7a O    24.7586  -14.9811
            2   C7a C    23.5472  -14.2789
            3   C8y C    22.3357  -14.9811
            4   C8x C    21.1185  -14.2789
            5   C8x C    22.3357  -16.3798
            6   C8x C    19.9071  -14.9811
            7   C8x C    21.1185  -17.0821
            8   C8x C    19.9071  -16.3798
            9   O7a O    25.9887  -14.2735
            10  C7a C    27.1887  -14.9691
            11  C8y C    27.1865  -16.3797
            12  C8x C    25.9531  -17.0895
            13  C8x C    25.9512  -18.4895
            14  C8x C    27.1626  -19.1912
            15  C8x C    28.3960  -18.4814
            16  C8x C    28.3979  -17.0814
            17  O7a O    23.5472  -12.8803
            18  O7a O    28.3759  -14.2861
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 2
            19   10  18 2


entry: D03094
name: --- - Benzoylpas calcium (USAN)
formula: (C14H10NO4)2. 5H2O. Ca
activity: Antibacterial [tuberculostatic]
remark: Therapeutic category: 6221
kcf:
ATOM        44
            1   Z   Ca   20.4728   -5.3825 #2+
            2   O0  O    21.4098   -8.4638
            3   C8x C     4.9000   -4.9000
            4   C8x C     4.9000   -6.3000
            5   C8x C     6.1124   -7.0000
            6   C8y C     7.3249   -6.3000
            7   C8x C     7.3249   -4.9000
            8   C8x C     6.1124   -4.2000
            9   C5a C     8.5560   -7.0110
            10  N1b N     9.7612   -6.3153
            11  O5a O     8.5557   -8.3999
            12  C8y C    10.9435   -6.9981
            13  C8x C    10.9434   -8.3998
            14  C8x C    12.1558   -9.0999
            15  C8y C    13.3683   -8.4000
            16  C8y C    13.3684   -6.9983
            17  C8x C    12.1560   -6.2982
            18  O1a O    14.5814   -6.2982
            19  C6a C    14.5819   -9.1009
            20  O0  O    15.7782   -8.4101 #-
            21  O6a O    14.5819  -10.4998
            22  O0  O    21.4098   -8.4638
            23  O0  O    21.4098   -8.4638
            24  O0  O    21.4098   -8.4638
            25  O0  O    21.4098   -8.4638
            26  C8x C     4.9000   -4.9000
            27  C8x C     4.9000   -6.3000
            28  C8x C     6.1124   -7.0000
            29  C8y C     7.3249   -6.3000
            30  C8x C     7.3249   -4.9000
            31  C8x C     6.1124   -4.2000
            32  C5a C     8.5560   -7.0110
            33  N1b N     9.7612   -6.3153
            34  C8y C    10.9435   -6.9981
            35  C8x C    10.9434   -8.3998
            36  C8x C    12.1558   -9.0999
            37  C8y C    13.3683   -8.4000
            38  C8y C    13.3684   -6.9983
            39  C8x C    12.1560   -6.2982
            40  O1a O    14.5814   -6.2982
            41  C6a C    14.5819   -9.1009
            42  O0  O    15.7782   -8.4101 #-
            43  O6a O    14.5819  -10.4998
            44  O5a O     8.5557   -8.3999
BOND        40
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9     9  11 2
            10   10  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   16  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   26  27 2
            22   27  28 1
            23   28  29 2
            24   29  30 1
            25   30  31 2
            26   26  31 1
            27   29  32 1
            28   32  33 1
            29   32  44 2
            30   33  34 1
            31   34  35 2
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   34  39 1
            37   38  40 1
            38   37  41 1
            39   41  42 1
            40   41  43 2


entry: D03095
name: --- - Benzylpenicilloyl polylysine (USP) - Pre-pen (TN)
formula: C16H18N2O4S. (C6H14N2O2)x
activity: Diagnostic aid [penicillin sensitivity]
kcf:
ATOM        33
            1   C1c C    31.9650  -16.5560
            2   C1b C    33.1802  -15.8782
            3   C6a C    30.8141  -15.8081
            4   N1a N    32.0059  -17.9640
            5   C1b C    34.3897  -16.5911
            6   O6a O    29.5871  -16.4918
            7   O6a O    30.8140  -14.4057
            8   C1b C    35.6169  -15.9073
            9   C1b C    36.8264  -16.6262
            10  N1a N    38.0533  -15.9424
            11  C1y C    21.6100  -14.7326
            12  C5x C    21.6100  -16.1374
            13  N1y N    23.0149  -16.1374
            14  C1y C    23.0149  -14.7326
            15  C1y C    24.3494  -16.5588
            16  C1z C    25.1922  -15.4349
            17  S2x S    24.3494  -14.3110
            18  C1a C    26.1757  -16.4183
            19  C1a C    26.1757  -14.4515
            20  C6a C    24.8411  -17.8933
            21  O6a O    26.2458  -17.8933
            22  O6a O    23.9981  -19.0171
            23  N1b N    20.4159  -14.0301
            24  C5a C    19.2218  -14.7326
            25  O5x O    20.4159  -16.8397
            26  O5a O    19.2218  -16.1374
            27  C1b C    18.0023  -14.0350
            28  C8y C    16.8099  -14.7303
            29  C8x C    15.5963  -14.0296
            30  C8x C    14.3828  -14.7303
            31  C8x C    14.3828  -16.1315
            32  C8x C    15.5963  -16.8321
            33  C8x C    16.8099  -16.1315
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   14  17 1
            18   16  18 1
            19   16  19 1
            20   15  20 1 #Down
            21   20  21 1
            22   20  22 2
            23   11  23 1 #Up
            24   23  24 1
            25   12  25 2
            26   24  26 2
            27   24  27 1
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1


entry: D03097
name: --- - Berefrine (USAN)
formula: C14H21NO2
activity: Mydriatic
remark: Therapeutic category: 1311
kcf:
ATOM        17
            1   C1d C    27.7060  -15.9321
            2   C1y C    28.9207  -15.2309
            3   N1y N    28.9207  -13.8284
            4   C1a C    27.7060  -13.1272
            5   O2x O    30.2546  -15.6642
            6   C1y C    31.0789  -14.5297
            7   C1x C    30.2546  -13.3951
            8   C8y C    32.4520  -14.5297
            9   C8x C    33.1533  -15.7442
            10  C8y C    34.5557  -15.7442
            11  C8x C    35.2570  -14.5297
            12  C8x C    34.5557  -13.3151
            13  C8x C    33.1533  -13.3151
            14  C1a C    26.5161  -15.2455
            15  C1a C    27.7059  -17.3599
            16  C1a C    26.4936  -16.6321
            17  O1a O    35.2641  -16.9715
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     3   7 1
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16    1  15 1
            17    1  16 1
            18   10  17 1


entry: D03098
name: --- - Berythromycin (USAN)
formula: C37H67NO12
activity: Anti-amebic; Antibacterial
remark: Same as: C06653
kcf:
ATOM        50
            1   C1y C    28.5600  -15.6100
            2   C1y C    27.3000  -16.3100
            3   O2a O    29.8200  -16.3100
            4   C1z C    28.5600  -14.2100
            5   C1y C    27.3000  -17.7800
            6   C1a C    26.3200  -15.3300
            7   C1y C    31.0100  -15.6100
            8   C1x C    27.3000  -13.4400
            9   O1a O    28.7700  -12.7400
            10  C1y C    26.1100  -18.4800
            11  C1y C    31.7100  -16.8700
            12  O2x O    31.7100  -14.4200
            13  C1y C    27.3000  -12.0400
            14  C7x C    24.8500  -17.7800
            15  C1a C    26.1100  -19.9500
            16  C1y C    33.1100  -16.8700
            17  O1a O    30.9400  -17.9900
            18  C1y C    33.1100  -14.4200
            19  C5x C    26.1100  -11.3400
            20  C1a C    28.5600  -11.3400
            21  O7x O    24.8500  -16.3100
            22  O7x O    24.0100  -18.3400
            23  C1x C    33.8100  -15.6100
            24  N1c N    34.2300  -17.8500
            25  C1a C    33.8100  -13.1600
            26  C1y C    24.8500  -12.0400
            27  O5x O    26.1100   -9.8700
            28  C1y C    23.5900  -15.6100
            29  C1a C    35.3500  -17.1500
            30  C1a C    35.4200  -18.6200
            31  C1y C    24.8500  -13.4400
            32  C1a C    23.5900  -11.3400
            33  C1y C    23.5900  -14.2100
            34  C1b C    22.3300  -16.3100
            35  O1a O    26.1100  -14.1400
            36  C1a C    22.4000  -13.3700
            37  C1a C    22.3300  -17.7800
            38  C1a C    29.6100  -14.6300
            39  O2a O    28.0000  -18.9700
            40  C1y C    29.1900  -19.6700
            41  C1x C    29.1900  -21.0000
            42  O2x O    30.3800  -18.9700
            43  C1z C    30.3100  -21.7000
            44  C1y C    31.5000  -19.6700
            45  C1y C    31.5000  -21.0000
            46  C1a C    32.6900  -18.9700
            47  O1a O    32.6900  -21.5600
            48  O2a O    30.3100  -23.1000
            49  C1a C    31.5000  -23.8000
            50  C1a C    31.5700  -22.4000
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   16  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 2
            27   21  28 1
            28   24  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 1 #Down
            34   31  35 1 #Up
            35   33  36 1 #Down
            36   34  37 1
            37   18  23 1
            38   31  33 1
            39    4  38 1 #Down
            40    5  39 1 #Down
            41   40  41 1
            42   40  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   44  46 1 #Up
            47   45  47 1 #Down
            48   44  45 1
            49   43  48 1 #Down
            50   48  49 1
            51   43  50 1
            52   40  39 1 #Down


entry: D03099
name: --- - Besipirdine hydrochloride (USAN)
formula: C16H17N3. HCl
activity: Alzheimer's disease treatment [cognition enhancer]
kcf:
ATOM        20
            1   C8x C    25.4882  -19.3923
            2   C8x C    25.4882  -20.7982
            3   N5x N    26.7056  -21.5011
            4   C8x C    27.9232  -20.7982
            5   C8x C    27.9232  -19.3923
            6   C8y C    26.7056  -18.6894
            7   N1c N    26.7056  -17.2837
            8   N4y N    25.4713  -16.5709
            9   C1b C    27.9062  -16.5904
            10  C1b C    29.0984  -17.2787
            11  C1a C    30.2948  -16.5878
            12  C8x C    25.4713  -15.1709
            13  C8x C    24.1398  -14.7382
            14  C8y C    23.3169  -15.8709
            15  C8y C    24.1398  -17.0035
            16  C8x C    21.9246  -16.0172
            17  C8x C    21.3551  -17.2962
            18  C8x C    22.1780  -18.4288
            19  C8x C    23.5704  -18.2824
            20  X   Cl   33.2907  -18.9705
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16    8  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2


entry: D03100
name: --- - Besonprodil (USAN)
formula: C21H23FN2O3S
activity: Treatment of Parkinson's disease [NMDA receptor antagonist]
remark: Therapeutic category: 1169
kcf:
ATOM        28
            1   C8x C    30.7300  -14.6300
            2   C8y C    30.7300  -16.0300
            3   C8x C    31.9900  -16.7300
            4   C8y C    33.2500  -16.0300
            5   C8y C    33.2500  -14.6300
            6   C8x C    31.9900  -13.8600
            7   O7x O    34.5800  -16.4500
            8   C8y C    35.3500  -15.3300
            9   N4x N    34.5800  -14.1400
            10  O7x O    36.7500  -15.3300
            11  S4a S    29.5400  -16.6600
            12  C1b C    28.3500  -16.0300
            13  O3c O    29.5400  -18.1300
            14  C1b C    27.1600  -16.6600
            15  N1y N    25.9700  -16.0300
            16  C1x C    24.7800  -16.6600
            17  C1x C    23.5900  -15.9600
            18  C1y C    23.5900  -14.5600
            19  C1x C    24.7800  -13.8600
            20  C1x C    25.9700  -14.5600
            21  C1b C    22.3300  -13.8600
            22  C8y C    21.1400  -14.5600
            23  C8x C    21.1400  -16.0300
            24  C8x C    19.8800  -16.6600
            25  C8y C    18.6900  -15.9600
            26  C8x C    18.6900  -14.5600
            27  C8x C    19.8800  -13.8600
            28  X   F    17.5000  -16.6600
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    5   9 1
            11    8  10 2
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1


entry: D03101
name: --- - beta Carotene (USP) - Solatene (TN)
formula: C40H56
activity: Ultraviolet screen
remark: Same as: C02094
kcf:
ATOM        40
            1   C2y C    20.7508  -18.6693
            2   C1z C    20.7508  -20.0620
            3   C2y C    19.5437  -17.9729
            4   C2b C    21.9500  -17.9729
            5   C1x C    19.5437  -20.7737
            6   C1x C    18.3446  -18.6693
            7   C1a C    19.5361  -16.5957
            8   C2b C    23.1491  -18.6615
            9   C1x C    18.3446  -20.0620
            10  C2c C    24.3407  -17.9652
            11  C2b C    25.5400  -18.6538
            12  C1a C    24.3407  -16.5881
            13  C2b C    26.7314  -17.9574
            14  C2b C    27.9307  -18.6460
            15  C1a C    21.9730  -20.7598
            16  C1a C    20.7508  -21.4468
            17  C2b C    29.1656  -17.9294
            18  C2c C    30.3641  -18.6177
            19  C2b C    31.5738  -17.9155
            20  C2b C    32.7842  -18.6106
            21  C2y C    33.9877  -17.9120
            22  C1a C    30.3675  -20.0413
            23  C1z C    33.9877  -16.5120
            24  C2y C    35.2001  -18.6120
            25  C1x C    36.4126  -17.9120
            26  C1x C    36.4126  -16.5120
            27  C1x C    35.2001  -15.8120
            28  C1a C    35.2001  -20.0200
            29  C1a C    32.8031  -15.8278
            30  C1a C    33.9877  -15.1120
            31  C2b C    21.9500  -17.9729
            32  C2b C    23.1491  -18.6615
            33  C2c C    24.3407  -17.9652
            34  C2b C    25.5400  -18.6538
            35  C1a C    24.3407  -16.5881
            36  C2b C    29.1656  -17.9294
            37  C2c C    30.3641  -18.6177
            38  C2b C    31.5738  -17.9155
            39  C2b C    32.7842  -18.6106
            40  C1a C    30.3675  -20.0413
BOND        41
            1     1   2 1
            2     1   3 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     5   9 1
            7     6   9 1
            8     2  15 1
            9     2  16 1
            10   13  14 2
            11   21  23 1
            12   21  24 2
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   23  27 1
            17   24  28 1
            18   23  29 1
            19   23  30 1
            20    1   4 1
            21    4   8 2
            22    8  10 1
            23   10  11 2
            24   10  12 1
            25   11  31 1
            26   31  32 2
            27   32  33 1
            28   33  34 2
            29   33  35 1
            30   34  13 1
            31   14  17 1
            32   17  18 2
            33   18  19 1
            34   19  20 2
            35   18  22 1
            36   20  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   37  40 1
            41   39  21 1


entry: D03102
name: --- - Betahistine hydrochloride (USP) - Serc (TN)
formula: C8H12N2. 2HCl
activity: Vasodilator
remark: Therapeutic category: 1339
kcf:
ATOM        12
            1   C8x C    25.5193  -14.6975
            2   C8x C    25.5193  -13.2961
            3   N5x N    24.3027  -12.5954
            4   C8y C    23.0933  -13.2961
            5   C8x C    23.0933  -14.6975
            6   C8x C    24.3027  -15.3982
            7   C1b C    21.8884  -12.6023
            8   C1b C    20.6781  -13.3030
            9   N1b N    19.4678  -12.6095
            10  C1a C    18.2575  -13.3102
            11  X   Cl   28.9800  -13.9300
            12  X   Cl   28.9800  -13.9300
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1


entry: D03103
name: --- - Betaine hydrochloride (USP) - Cystdane (TN)
formula: C5H12NO2. Cl
activity: Replenisher adjunct [electrolyte]
comment: Component of Acidol-pepsin (TN)
kcf:
ATOM        9
            1   N1d N    24.7260  -18.2587 #+
            2   C1b C    25.9349  -18.9619
            3   C1a C    23.5115  -18.9619
            4   C1a C    24.7260  -16.8583
            5   C6a C    27.1494  -18.2587
            6   O6a O    27.1494  -16.8583
            7   O6a O    28.3580  -18.9619
            8   C1a C    24.7260  -19.6587
            9   X   Cl   31.2902  -18.9001 #-
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1


entry: D03104
name: --- - Betamicin sulfate (USAN)
formula: C19H38N4O10. xH2SO4
activity: Antibacterial
kcf:
ATOM        38
            1   C1x C    18.6255  -18.7691
            2   C1z C    18.6255  -20.1697
            3   C1y C    19.8161  -20.8701
            4   C1y C    21.0767  -20.1697
            5   C1y C    21.0767  -18.7691
            6   O2x O    19.8161  -18.0688
            7   O2a O    22.2673  -18.0688
            8   C1y C    23.4578  -17.3684
            9   C1y C    24.6484  -18.0688
            10  C1x C    25.9090  -17.3684
            11  C1y C    25.9090  -15.9678
            12  C1y C    24.6484  -15.2675
            13  C1y C    23.4578  -15.9678
            14  O2a O    24.6484  -13.8668
            15  C1y C    25.8389  -13.1665
            16  O1a O    17.4350  -20.7301
            17  N1b N    19.8161  -22.2708
            18  O1a O    22.2673  -20.8701
            19  N1a N    24.6484  -19.4694
            20  O2x O    27.0996  -13.8668
            21  C1y C    28.2901  -13.1665
            22  C1y C    28.2901  -11.7658
            23  C1y C    27.0295  -11.0655
            24  C1y C    25.8389  -11.7658
            25  C1b C    29.5507  -13.8668
            26  N1a N    29.5507  -15.2675
            27  O1a O    29.4807  -10.9955
            28  O1a O    27.0295   -9.6649
            29  O1a O    24.6484  -11.0655
            30  N1a N    27.0295  -15.2675
            31  O1a O    22.2673  -15.2675
            32  C1a C    18.6035  -22.9708
            33  C1a C    18.6255  -21.5697
            34  S4a S    36.7641  -16.6681
            35  O3c O    36.7641  -18.0688
            36  O3c O    36.7641  -15.2675
            37  O1d O    38.1647  -16.6681
            38  O1d O    35.3634  -16.6681
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19    4  18 1 #Down
            20    9  19 1 #Up
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   15  24 1
            27   21  25 1 #Up
            28   25  26 1
            29   22  27 1 #Down
            30   23  28 1 #Up
            31   24  29 1 #Down
            32   11  30 1 #Up
            33   13  31 1 #Up
            34   17  32 1
            35    2  33 1 #Down
            36   34  35 2
            37   34  36 2
            38   34  37 1
            39   34  38 1


entry: D03105
name: --- - Betiatide (USAN)
formula: C15H17N3O6S
activity: Pharmaceutic aid
kcf:
ATOM        25
            1   C8x C    33.2500  -16.7300
            2   C8x C    33.2500  -18.1300
            3   C8x C    32.0600  -18.8300
            4   C8x C    30.8000  -18.1300
            5   C8y C    30.8000  -16.7300
            6   C8x C    32.0600  -16.0300
            7   C5a C    29.6100  -16.0300
            8   S2a S    28.4200  -16.7300
            9   O5a O    29.6100  -14.6300
            10  C1b C    27.2300  -16.0300
            11  C5a C    26.0400  -16.7300
            12  N1b N    24.8500  -16.0300
            13  C1b C    23.6600  -16.7300
            14  C5a C    22.4700  -16.0300
            15  N1b N    21.2100  -16.7300
            16  C1b C    20.0200  -16.0300
            17  C5a C    18.8300  -16.7300
            18  N1b N    17.5700  -16.0300
            19  C1b C    16.3800  -16.7300
            20  C6a C    15.1900  -16.0300
            21  O6a O    13.9300  -16.7300
            22  O5a O    26.0400  -18.1300
            23  O5a O    22.4700  -14.6300
            24  O5a O    18.8300  -18.1300
            25  O6a O    15.1900  -14.6300
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   11  22 2
            23   14  23 2
            24   17  24 2
            25   20  25 2


entry: D03106
name: --- - Bexarotene (USAN) - Targretin (TN)
formula: C24H28O2
activity: Antineoplastic used in the treatment of cutaneous T-cell lymphoma; Antidiabetic
kcf:
ATOM        26
            1   C8y C    28.3848  -15.1660
            2   C8y C    28.3779  -16.5631
            3   C1z C    29.5844  -17.2678
            4   C1x C    30.7978  -16.5753
            5   C1x C    30.8049  -15.1782
            6   C1z C    29.5984  -14.4735
            7   C8x C    27.1719  -14.4676
            8   C8y C    25.9590  -15.1661
            9   C8y C    25.9590  -16.5704
            10  C8x C    27.1719  -17.2761
            11  C2c C    24.7578  -14.4747
            12  C8y C    23.5440  -15.1733
            13  C1a C    30.5795  -13.4724
            14  C1a C    28.5965  -13.4724
            15  C1a C    28.5825  -18.2496
            16  C1a C    30.5653  -18.2496
            17  C2a C    24.7581  -13.0902
            18  C1a C    24.7454  -17.2684
            19  C8x C    22.3221  -14.4653
            20  C8x C    21.1086  -15.1635
            21  C8y C    21.1065  -16.5635
            22  C8x C    22.3284  -17.2714
            23  C8x C    23.5419  -16.5733
            24  C6a C    19.9074  -17.2539
            25  O6a O    18.6604  -16.5325
            26  O6a O    19.9054  -18.6198
BOND        28
            1    11  12 1
            2     1   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   2 1
            7     5   6 1
            8     6   1 1
            9     1   2 2
            10    6  13 1
            11    2   3 1
            12    6  14 1
            13    3   4 1
            14    3  15 1
            15    4   5 1
            16    3  16 1
            17    8  11 1
            18   11  17 2
            19    9  18 1
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1


entry: D03107
name: --- - Bexlosteride (USAN)
formula: C14H16ClNO
activity: Treatment of prostate cancers [inhibits human type I isoform of 5alpha-reductase]
kcf:
ATOM        17
            1   C1y C    21.2100  -14.5600
            2   C1y C    22.4700  -15.2600
            3   C1x C    21.2100  -13.0900
            4   C8y C    23.6600  -14.5600
            5   C1x C    22.4700  -12.4600
            6   C8y C    23.6600  -13.1600
            7   C8x C    24.9200  -15.2600
            8   C8x C    24.9200  -12.4600
            9   C8x C    26.1100  -14.5600
            10  C8y C    26.1100  -13.1600
            11  X   Cl   27.3000  -12.4600
            12  N1y N    20.0200  -15.2600
            13  C5x C    20.0200  -16.6600
            14  C1x C    21.2800  -17.3600
            15  C1x C    22.4700  -16.6600
            16  C1a C    18.7600  -14.6300
            17  O5x O    18.8300  -17.4300
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     4   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    5   6 1
            11    9  10 1
            12   10  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   12  16 1
            19   13  17 2


entry: D03108
name: --- - Bialamicol hydrochloride (USAN) - Camoform hydrochloride (TN)
formula: C28H40N2O2. 2HCl
activity: Anti-amebic
kcf:
ATOM        34
            1   C8x C    25.0043  -18.5214
            2   C8x C    23.7606  -16.4335
            3   C8x C    26.1714  -14.9976
            4   C8x C    27.4151  -17.0855
            5   C8y C    24.9852  -17.1186
            6   C8y C    26.1906  -16.4006
            7   C8y C    23.7988  -19.2394
            8   C8y C    22.5552  -17.1515
            9   C8y C    27.3770  -14.2796
            10  C8y C    28.6205  -16.3676
            11  C8y C    22.5743  -18.5545
            12  C8y C    28.6015  -14.9646
            13  O1a O    21.3690  -19.2724
            14  O1a O    29.8068  -14.2466
            15  C1b C    23.8177  -20.6421
            16  C1b C    21.3308  -16.4666
            17  C1b C    27.3578  -12.8768
            18  C1b C    29.8450  -17.0525
            19  N1c N    20.1137  -17.1915
            20  N1c N    28.5507  -12.1664
            21  C1b C    18.8991  -16.5119
            22  C1b C    20.0625  -18.5861
            23  C1a C    18.8573  -19.3067
            24  C1a C    17.6849  -17.2352
            25  C1b C    29.7597  -12.8422
            26  C1b C    28.5311  -10.7290
            27  C1a C    29.7502  -10.0027
            28  C1a C    30.9558  -12.1293
            29  C2b C    22.6114  -21.2811
            30  C2a C    22.6308  -22.6548
            31  C2b C    31.0302  -16.3459
            32  C2a C    32.2337  -17.0187
            33  X   Cl   38.5239  -17.7915
            34  X   Cl   38.5239  -17.7915
BOND        33
            1     1   5 2
            2     1   7 1
            3     2   5 1
            4     2   8 2
            5     3   6 2
            6     3   9 1
            7     4   6 1
            8     4  10 2
            9     5   6 1
            10    7  11 2
            11    7  15 1
            12    8  11 1
            13    8  16 1
            14    9  12 2
            15    9  17 1
            16   10  12 1
            17   10  18 1
            18   11  13 1
            19   12  14 1
            20   16  19 1
            21   17  20 1
            22   19  21 1
            23   19  22 1
            24   22  23 1
            25   21  24 1
            26   20  25 1
            27   20  26 1
            28   26  27 1
            29   25  28 1
            30   15  29 1
            31   29  30 2
            32   18  31 1
            33   31  32 2


entry: D03110
name: --- - Bicifadine hydrochloride (USAN)
formula: C12H15N. HCl
activity: Analgesic
kcf:
ATOM        14
            1   C1x C     6.9300  -12.3200
            2   C1y C     6.9300  -13.7200
            3   C1x C     8.1424  -14.4200
            4   C1z C     9.3549  -13.7200
            5   C1x C     9.3549  -12.3200
            6   N1x N     8.1424  -11.6200
            7   C8y C    10.5860  -14.4310
            8   C8x C    10.5857  -15.8199
            9   C8x C    11.7980  -16.5202
            10  C8y C    13.0106  -15.8205
            11  C8x C    13.0109  -14.4316
            12  C8x C    11.7986  -13.7313
            13  C1a C    14.2297  -16.5247
            14  X   Cl   17.2200  -15.6100
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2   4 1


entry: D03112
name: --- - Biclodil hydrochloride (USAN)
formula: C8H8Cl2N4O. HCl
activity: Antihypertensive [vasodilator]
kcf:
ATOM        16
            1   C8y C    27.3002  -18.2000
            2   C8y C    27.3002  -19.6001
            3   C8x C    28.5126  -20.3001
            4   C8x C    29.7250  -19.6001
            5   C8x C    29.7250  -18.2000
            6   C8y C    28.5126  -17.5000
            7   N1b N    26.0878  -17.5000
            8   C2c C    24.8752  -18.2000
            9   N1b N    23.6628  -17.5000
            10  C5a C    22.4504  -18.2000
            11  N1a N    21.2378  -17.5000
            12  N2a N    24.8752  -19.5999
            13  O5a O    22.4504  -19.6000
            14  X   Cl   28.5126  -16.1002
            15  X   Cl   26.0878  -20.3001
            16  X   Cl   33.5998  -19.2499
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 2
            13   10  13 2
            14    6  14 1
            15    2  15 1


entry: D03113
name: --- - Bidisomide (USAN)
formula: C22H34ClN3O2
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        28
            1   C1c C    22.5877  -17.5426
            2   N1c N    23.7755  -16.8439
            3   C1b C    25.0332  -17.5426
            4   C1b C    26.2211  -16.8439
            5   C1d C    27.4089  -17.5426
            6   C1b C    28.6666  -16.8439
            7   C1b C    29.8545  -17.5426
            8   C8y C    27.4089  -18.9401
            9   C8x C    28.5968  -21.0362
            10  C8y C    28.5968  -19.6388
            11  C8x C    26.1512  -19.6388
            12  C8x C    26.1512  -21.0362
            13  C8x C    27.4089  -21.7350
            14  N1y N    31.0423  -16.8439
            15  C1x C    31.0423  -15.4464
            16  C1x C    32.2302  -17.5426
            17  C1x C    33.4879  -16.8439
            18  C1x C    33.4879  -15.4464
            19  C1x C    32.2302  -14.7477
            20  C5a C    27.4089  -16.1451
            21  C5a C    23.8283  -15.4465
            22  C1a C    22.6226  -14.7700
            23  O5a O    25.0425  -14.7253
            24  C1a C    21.3718  -16.8537
            25  C1a C    22.5990  -18.9401
            26  X   Cl   29.8099  -18.9449
            27  N1a N    28.6333  -15.4378
            28  O5a O    26.2304  -15.4651
BOND        29
            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     5   8 1
            8     9  10 2
            9    10   8 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13    9  13 1
            14    7  14 1
            15   15  14 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21    5  20 1
            22    2  21 1
            23   21  22 1
            24   21  23 2
            25    1  24 1
            26    1  25 1
            27   10  26 1
            28   20  27 1
            29   20  28 2


entry: D03114
name: --- - Bimosiamose disodium (USAN)
formula: C46H52O16. 2Na
activity:
Anti-inflammatory [treatment of asthma; organ reperfusion injury in transplant or coronary revascularization; treatment of psoriasis]

kcf:
ATOM        64
            1   C8x C    27.3183  -12.6854
            2   C8x C    27.3183  -14.0869
            3   C8y C    28.5095  -14.7876
            4   C8x C    29.7709  -14.0869
            5   C8y C    29.7709  -12.6854
            6   C8x C    28.5095  -11.9846
            7   C8y C    28.5095  -16.1891
            8   C8y C    27.3183  -16.8898
            9   C8x C    27.3183  -18.2913
            10  C8x C    28.5095  -18.9920
            11  C8y C    29.7709  -18.2913
            12  C8x C    29.7709  -16.8898
            13  C1b C    30.9621  -11.9846
            14  C6a C    32.1534  -12.6854
            15  O0  O    33.3446  -11.9846 #-
            16  O6a O    32.1534  -14.0869
            17  C1b C    30.9621  -18.9920
            18  C1b C    32.2234  -18.2913
            19  C1b C    33.4147  -18.9920
            20  C1b C    34.6060  -18.2913
            21  C1b C    35.8673  -18.9920
            22  C1b C    37.0586  -18.2913
            23  C8y C    38.2498  -18.9920
            24  C8x C    38.2498  -20.3935
            25  C8y C    39.5111  -21.0943
            26  C8y C    40.7024  -20.3935
            27  C8x C    40.7024  -18.9920
            28  C8x C    39.5111  -18.2913
            29  C8y C    39.5111  -22.4957
            30  C8x C    38.3199  -23.1965
            31  C8y C    38.3199  -24.5980
            32  C8x C    39.5111  -25.2987
            33  C8x C    40.7024  -24.5980
            34  C8x C    40.7024  -23.1965
            35  C1b C    37.0586  -25.2987
            36  C6a C    35.8673  -24.5980
            37  O0  O    34.6060  -25.2987 #-
            38  O6a O    35.8673  -23.1965
            39  O2a O    26.1270  -16.1891
            40  C1y C    24.9358  -16.8898
            41  O2x O    23.7445  -16.1891
            42  C1y C    22.4832  -16.8898
            43  C1y C    22.4832  -18.2913
            44  C1y C    23.6744  -18.9920
            45  C1y C    24.9358  -18.2913
            46  O2a O    41.8937  -21.0943
            47  C1y C    43.0849  -20.3935
            48  O2x O    44.2762  -21.0943
            49  C1y C    45.5375  -20.3935
            50  C1y C    45.5375  -18.9920
            51  C1y C    44.3462  -18.2913
            52  C1y C    43.0849  -18.9920
            53  C1b C    21.2919  -16.1891
            54  O1a O    23.6744  -20.3935
            55  O1a O    26.1270  -18.9920
            56  O1a O    21.2919  -18.9920
            57  O1a O    20.1007  -16.8898
            58  C1b C    46.7288  -21.0943
            59  O1a O    47.9200  -20.3935
            60  O1a O    46.7288  -18.2913
            61  O1a O    44.3462  -16.8898
            62  O1a O    41.8937  -18.2913
            63  Z   Na   35.2366  -11.9846 #+
            64  Z   Na   31.9432  -25.3688 #+
BOND        67
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   31  35 1
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42    8  39 1
            43   40  39 1 #Down
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  45 1
            50   26  46 1
            51   47  46 1 #Down
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   47  52 1
            58   42  53 1 #Up
            59   44  54 1 #Up
            60   45  55 1 #Up
            61   43  56 1 #Down
            62   53  57 1
            63   49  58 1 #Up
            64   58  59 1
            65   50  60 1 #Down
            66   51  61 1 #Up
            67   52  62 1 #Up


entry: D03115
name: --- - Fasudil hydrochloride hydrate (JAN) - Eril-S (TN)
formula: (C14H17N3O2S. HCl)2. H2O
remark: Therapeutic category: 2190
kcf:
ATOM        43
            1   O0  O    39.0784  -15.8061
            2   X   Cl   34.5800  -15.6100
            3   C1x C    28.8400  -14.2800
            4   C1x C    28.0000  -13.1600
            5   C1x C    28.3500  -11.8300
            6   N1x N    29.6100  -11.2700
            7   N1y N    30.2400  -14.2800
            8   C1x C    30.8700  -11.9000
            9   C1x C    31.1500  -13.2300
            10  S4a S    30.2400  -15.6800
            11  C8y C    30.2400  -17.0800
            12  O3c O    31.6400  -15.6800
            13  O3c O    28.8400  -15.6800
            14  C8x C    29.0500  -17.7800
            15  C8x C    29.0500  -19.1800
            16  C8x C    30.2400  -19.8800
            17  C8y C    31.4300  -19.1800
            18  C8y C    31.4300  -17.7800
            19  C8x C    32.6900  -19.9500
            20  N5x N    33.8800  -19.2500
            21  C8x C    33.8800  -17.8500
            22  C8x C    32.6900  -17.1500
            23  X   Cl   34.5800  -15.6100
            24  C1x C    28.8400  -14.2800
            25  N1y N    30.2400  -14.2800
            26  C1x C    31.1500  -13.2300
            27  C1x C    30.8700  -11.9000
            28  N1x N    29.6100  -11.2700
            29  C1x C    28.3500  -11.8300
            30  C1x C    28.0000  -13.1600
            31  S4a S    30.2400  -15.6800
            32  C8y C    30.2400  -17.0800
            33  C8x C    29.0500  -17.7800
            34  C8x C    29.0500  -19.1800
            35  C8x C    30.2400  -19.8800
            36  C8y C    31.4300  -19.1800
            37  C8y C    31.4300  -17.7800
            38  C8x C    32.6900  -17.1500
            39  C8x C    33.8800  -17.8500
            40  N5x N    33.8800  -19.2500
            41  C8x C    32.6900  -19.9500
            42  O3c O    31.6400  -15.6800
            43  O3c O    28.8400  -15.6800
BOND        44
            1     5   6 1
            2     3   7 1
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     7  10 1
            9    10  11 1
            10   10  12 2
            11   10  13 2
            12   11  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   11  18 1
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   18  22 1
            23   29  28 1
            24   24  25 1
            25   28  27 1
            26   30  29 1
            27   25  26 1
            28   24  30 1
            29   27  26 1
            30   25  31 1
            31   31  32 1
            32   31  42 2
            33   31  43 2
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   36  41 1
            41   41  40 2
            42   40  39 1
            43   39  38 2
            44   37  38 1


entry: D03116
name: --- - Bindarit (USAN)
formula: C19H20N2O3
activity: Antirheumatic
kcf:
ATOM        24
            1   C8x C     3.9200  -10.5000
            2   C8x C     3.9200  -11.9000
            3   C8x C     5.1324  -12.6000
            4   C8y C     6.3449  -11.9000
            5   C8y C     6.3449  -10.5000
            6   C8x C     5.1324   -9.8000
            7   C8y C     7.6764  -12.3326
            8   N5x N     8.4993  -11.2000
            9   N4y N     7.6764  -10.0674
            10  C1b C     8.1075   -8.7406
            11  C1b C     8.1075  -13.6594
            12  O2a O     9.5075  -13.6594
            13  C8y C     9.5075   -8.7406
            14  C8x C    10.2147   -9.9655
            15  C8x C    11.6147   -9.9656
            16  C8x C    12.3147   -8.7532
            17  C8x C    11.6076   -7.5283
            18  C8x C    10.2076   -7.5282
            19  C1d C    10.2066  -14.8701
            20  C1a C    10.9066  -16.0825
            21  C6a C    11.4422  -14.1571
            22  C1a C     9.0172  -15.5564
            23  O6a O    12.6229  -14.8393
            24  O6a O    11.4429  -12.7404
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12    7  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   21  23 1
            26   21  24 2


entry: D03117
name: --- - Binetrakin (USAN)
activity:
Treatment of gastrointestinal carcinoma, rheumatoid arthritis and dendritic cell activation [immunomodulatory activities on B cells, macrophages, eosinophils and other hematopoietic cells]


entry: D03118
name: --- - Binfloxacin (USAN)
formula: C19H22FN3O3
activity: Antibacterial [veterinary]
kcf:
ATOM        26
            1   C1x C    29.4700  -20.6500
            2   C1y C    28.2800  -19.6000
            3   N1y N    27.6500  -20.6500
            4   C1x C    27.0900  -20.2300
            5   C1x C    26.5300  -21.2800
            6   N1y N    29.4700  -19.6000
            7   C1x C    30.3800  -21.0700
            8   C8y C    33.1100  -18.9000
            9   C8y C    33.1100  -17.5000
            10  C8x C    31.9200  -16.8000
            11  C8y C    30.6600  -17.5000
            12  C8y C    30.6600  -18.9000
            13  C8x C    31.9200  -19.6000
            14  N4y N    34.3000  -19.6000
            15  C8x C    35.5600  -18.9000
            16  C8y C    35.5600  -17.5000
            17  C8y C    34.3000  -16.8000
            18  O5x O    34.3000  -15.4000
            19  C6a C    36.7500  -16.8000
            20  O6a O    37.9400  -17.5000
            21  O6a O    36.7500  -15.4000
            22  C1b C    34.3000  -21.0000
            23  C1a C    33.1100  -21.7000
            24  X   F    29.4534  -16.7900
            25  C1x C    28.2800  -18.2000
            26  C1x C    27.6500  -19.2500
BOND        29
            1     4   5 1
            2     7   1 1
            3     6   2 1
            4     6   7 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    8  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    9  17 1
            19   17  18 2
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   14  22 1
            24   22  23 1
            25   12   6 1
            26   11  24 1
            27    2  25 1
            28    3  26 1
            29   26  25 1


entry: D03120
name: --- - Binodenoson (USAN)
formula: C17H25N7O4
activity: Coronary vasodilator used in the diagnosis of coronary heart disease [adenosine A2A agonist]
remark: Therapeutic category: 2171
kcf:
ATOM        28
            1   C1y C    30.1257  -14.8971
            2   O2x O    28.9788  -14.0864
            3   C1y C    27.8581  -14.9255
            4   C1y C    28.3099  -16.2507
            5   C1y C    29.7097  -16.2305
            6   C8y C    32.5500  -15.5400
            7   N5x N    32.5500  -16.9400
            8   C8y C    33.7624  -17.6400
            9   N5x N    34.9749  -16.9400
            10  C8y C    34.9749  -15.5400
            11  C8y C    33.7624  -14.8400
            12  N5x N    33.4713  -13.4706
            13  C8x C    32.0790  -13.3243
            14  N4y N    31.5096  -14.6032
            15  N1a N    36.2060  -14.8290
            16  N1b N    33.7624  -19.0398
            17  C1b C    26.5180  -14.5113
            18  O1a O    27.4988  -17.4018
            19  O1a O    30.5409  -17.3440
            20  O1a O    25.5082  -15.4470
            21  N2b N    34.9580  -19.7302
            22  C2b C    36.1452  -19.0448
            23  C1y C    37.3366  -19.7328
            24  C1x C    37.3366  -21.1397
            25  C1x C    38.5490  -21.8398
            26  C1x C    39.7614  -21.1398
            27  C1x C    39.7614  -19.7328
            28  C1x C    38.5490  -19.0328
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    6  14 1
            16   10  15 1
            17    8  16 1
            18    1  14 1 #Up
            19    3  17 1 #Up
            20    4  18 1 #Down
            21    5  19 1 #Down
            22   17  20 1
            23   16  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1


entry: D03121
name: --- - Binospirone mesylate (USAN)
formula: C20H26N2O4. CH4SO3
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        31
            1   O2x O    20.8241  -21.3034
            2   C1x C    22.0317  -20.6007
            3   C1y C    22.0317  -19.2027
            4   O2x O    20.8241  -18.5000
            5   C8y C    19.6093  -20.6007
            6   C8y C    19.6093  -19.2027
            7   C8x C    18.3975  -18.5000
            8   C8x C    17.1858  -19.2027
            9   C8x C    17.1858  -20.6007
            10  C8x C    18.3975  -21.3034
            11  N1b N    24.4548  -19.2027
            12  C1b C    23.2433  -18.5032
            13  C1b C    26.8778  -19.2027
            14  C1b C    25.6663  -18.5032
            15  C5x C    29.3009  -19.2027
            16  N1y N    28.0893  -18.5032
            17  C1x C    30.5123  -18.5032
            18  C1z C    30.5123  -17.1043
            19  C1x C    29.3009  -16.4048
            20  C5x C    28.0893  -17.1043
            21  O5x O    26.8407  -16.3839
            22  O5x O    29.3013  -20.5689
            23  C1x C    30.5123  -15.7043
            24  C1x C    31.8438  -17.5369
            25  C1x C    32.6667  -16.4043
            26  C1x C    31.8438  -15.2717
            27  O3c O    36.1579  -17.9556
            28  S4a S    36.1579  -19.3584
            29  C1a C    34.7552  -19.3584
            30  O1d O    37.5607  -19.3584
            31  O3c O    36.1579  -20.7612
BOND        33
            1     4   6 1
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10   5 1
            8     5   1 1
            9     1   2 1
            10    2   3 1
            11    3   4 1
            12   11  12 1
            13    3  12 1
            14   13  14 1
            15   11  14 1
            16   15  16 1
            17   13  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 2
            24   15  22 2
            25   18  23 1
            26   18  24 1
            27   24  25 1
            28   25  26 1
            29   23  26 1
            30   27  28 2
            31   28  29 1
            32   28  30 1
            33   28  31 2


entry: D03126
name: --- - Bipenamol hydrochloride (USAN)
formula: C14H15NOS. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        18
            1   C8x C    13.6307  -13.2719
            2   C8x C    13.6307  -14.6695
            3   C8x C    14.8411  -15.3683
            4   C8x C    16.0515  -14.6695
            5   C8y C    16.0515  -13.2719
            6   C8y C    14.8411  -12.5731
            7   C8x C    18.4722  -14.6695
            8   C8y C    18.4722  -13.2719
            9   S2a S    17.2618  -12.5731
            10  C8x C    19.6826  -15.3683
            11  C8x C    20.8929  -14.6695
            12  C8x C    20.8929  -13.2719
            13  C8y C    19.6826  -12.5731
            14  C1b C    14.8411  -11.1757
            15  O1a O    13.6140  -10.4670
            16  C1b C    19.6826  -11.1758
            17  N1a N    20.9137  -10.4647
            18  X   Cl   23.5900  -13.7200
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 1
            17   13  16 1
            18   16  17 1


entry: D03127
name: --- - Biphenamine hydrochloride (USAN)
formula: C19H23NO3. HCl
activity: Anesthetic [topical]; Antibacterial; Antifungal
comment: Component of Alvinine shampoo (TN)
kcf:
ATOM        24
            1   C8y C    14.5600  -18.8300
            2   C8x C    14.5600  -20.2300
            3   C8x C    15.7724  -20.9300
            4   C8x C    16.9849  -20.2300
            5   C8y C    16.9849  -18.8300
            6   C8y C    15.7724  -18.1300
            7   C8y C    13.3476  -18.1300
            8   C8x C    13.3476  -16.7302
            9   C8x C    12.1351  -16.0302
            10  C8x C    10.9227  -16.7302
            11  C8x C    10.9227  -18.1300
            12  C8x C    12.1351  -18.8300
            13  O1a O    15.7724  -16.7302
            14  C7a C    18.2160  -18.1190
            15  O7a O    19.4212  -18.8147
            16  O7a O    18.2157  -16.7301
            17  C1b C    20.6035  -18.1319
            18  C1b C    21.7975  -18.8212
            19  N1c N    22.9854  -18.1352
            20  C1b C    24.1765  -18.8229
            21  C1b C    22.9855  -16.7302
            22  C1a C    24.1788  -16.0411
            23  C1a C    25.3659  -18.1361
            24  X   Cl   29.9600  -19.5300
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     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    6  13 1
            15    5  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 1


entry: D03128
name: --- - Biricodar dicitrate (USAN)
formula: C34H41N3O7. (C6H8O7)2
activity: Adjuvant chemotherapy [multidrug resistance inhibitor]
comment: multidrug resistance inhibitor
kcf:
ATOM        70
            1   C8y C    14.5115  -18.5874
            2   C8y C    14.5115  -19.9931
            3   C8y C    15.7288  -20.6959
            4   C8x C    16.9462  -19.9931
            5   C8y C    16.9462  -18.5874
            6   C8x C    15.7288  -17.8846
            7   O2a O    15.7288  -22.1013
            8   C1a C    14.4947  -22.8141
            9   O2a O    13.2942  -20.6959
            10  C1a C    12.0939  -20.0027
            11  O2a O    13.2942  -17.8846
            12  C1a C    13.2941  -16.4791
            13  C5a C    18.1823  -17.8735
            14  C5a C    19.3924  -18.5720
            15  N1y N    20.5795  -17.8865
            16  O5a O    18.1820  -16.4790
            17  O5a O    19.3928  -19.9926
            18  C1y C    21.7783  -18.5786
            19  C1x C    22.9956  -17.8757
            20  C1x C    22.9956  -16.4701
            21  C1x C    21.7969  -15.7780
            22  C1x C    20.5795  -16.4808
            23  C7a C    21.7784  -19.9927
            24  O7a O    22.9750  -20.6837
            25  O7a O    20.5404  -20.7079
            26  C1c C    24.1649  -19.9967
            27  C1b C    25.3622  -20.6881
            28  C1b C    24.1650  -18.5876
            29  C1b C    25.3639  -17.8954
            30  C1b C    25.3641  -16.4792
            31  C8y C    26.5598  -15.7888
            32  C8x C    27.7492  -16.4756
            33  N5x N    28.9666  -15.7727
            34  C8x C    28.9666  -14.3671
            35  C8x C    27.7771  -13.6803
            36  C8x C    26.5598  -14.3831
            37  C1b C    26.5559  -19.9989
            38  C1b C    27.7512  -20.6892
            39  C8y C    28.9458  -19.9995
            40  C8x C    30.1406  -20.6895
            41  C8x C    31.3580  -19.9867
            42  C8x C    31.3582  -18.5811
            43  N5x N    30.1634  -17.8911
            44  C8x C    28.9459  -18.5938
            45  C1d C    37.2446  -18.0232
            46  C1b C    36.0335  -18.7195
            47  C1b C    38.4558  -18.7135
            48  C6a C    37.9350  -16.8061
            49  O1a O    36.5365  -16.8061
            50  C6a C    34.8280  -18.0290
            51  C6a C    38.4441  -20.1121
            52  O6a O    37.2270  -15.5892
            53  O6a O    39.3393  -16.8061
            54  O6a O    33.6170  -18.7312
            55  O6a O    34.8863  -16.6307
            56  O6a O    39.6553  -20.8141
            57  O6a O    37.2270  -20.8082
            58  C1d C    37.2446  -18.0232
            59  C1b C    36.0335  -18.7195
            60  C6a C    34.8280  -18.0290
            61  O6a O    33.6170  -18.7312
            62  O6a O    34.8863  -16.6307
            63  C1b C    38.4558  -18.7135
            64  C6a C    38.4441  -20.1121
            65  O6a O    39.6553  -20.8141
            66  O6a O    37.2270  -20.8082
            67  C6a C    37.9350  -16.8061
            68  O6a O    37.2270  -15.5892
            69  O6a O    39.3393  -16.8061
            70  O1a O    36.5365  -16.8061
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    1  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 2
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   15  22 1
            24   23  24 1
            25   23  25 2
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   27  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   18  23 1 #Up
            48   45  46 1
            49   45  47 1
            50   45  48 1
            51   45  49 1
            52   46  50 1
            53   47  51 1
            54   48  52 1
            55   48  53 2
            56   50  54 1
            57   50  55 2
            58   51  56 1
            59   51  57 2
            60   58  59 1
            61   58  63 1
            62   58  67 1
            63   58  70 1
            64   59  60 1
            65   63  64 1
            66   67  68 1
            67   67  69 2
            68   60  61 1
            69   60  62 2
            70   64  65 1
            71   64  66 2


entry: D03130
name: --- - Bisantrene hydrochloride (USAN)
formula: C22H22N8. 2HCl
activity: Antineoplastic
kcf:
ATOM        32
            1   C8x C    20.0287  -17.4692
            2   C8x C    20.0287  -18.8736
            3   C8x C    21.2449  -19.5759
            4   C8y C    22.4613  -18.8736
            5   C8y C    22.4613  -17.4692
            6   C8x C    21.2449  -16.7670
            7   C8y C    23.6776  -19.5759
            8   C8y C    24.8938  -18.8736
            9   C8y C    24.8938  -17.4692
            10  C8y C    23.6776  -16.7670
            11  C8x C    26.1102  -19.5759
            12  C8x C    27.3264  -18.8736
            13  C8x C    27.3264  -17.4692
            14  C8x C    26.1102  -16.7670
            15  C2b C    23.6776  -15.3625
            16  N2b N    24.8959  -14.6591
            17  C2b C    23.6776  -20.9803
            18  N2b N    24.8959  -21.6838
            19  N1b N    26.1133  -15.3621
            20  C2y C    27.3371  -14.6561
            21  N1b N    26.1191  -20.9773
            22  C2y C    27.3345  -21.6787
            23  N1x N    27.3371  -13.2561
            24  N1x N    27.3345  -23.0787
            25  N2x N    28.6686  -15.0887
            26  C1x C    29.4915  -13.9561
            27  C1x C    28.6686  -12.8235
            28  C1x C    28.6660  -23.5113
            29  C1x C    29.4889  -22.3787
            30  N2x N    28.6660  -21.2461
            31  X   Cl   33.2437  -18.4183
            32  X   Cl   33.2437  -18.4183
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 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   15  16 2
            19    7  17 1
            20   17  18 2
            21   16  19 1
            22   19  20 1
            23   18  21 1
            24   21  22 1
            25   20  23 1
            26   22  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   22  30 2


entry: D03132
name: --- - Bisnafide dimesylate (USAN) - Versaluma (TN)
formula: C32H28N6O8. (CH4SO3)2
activity: Antineoplastic
kcf:
ATOM        56
            1   C1b C    23.4788  -21.8165
            2   C1b C    24.8773  -21.8165
            3   N1b N    25.5766  -20.6278
            4   C1b C    26.9751  -20.6278
            5   C1c C    27.6742  -19.4392
            6   N1y N    29.0728  -19.4392
            7   C1a C    26.9751  -18.2504
            8   C8x C    31.8697  -21.8865
            9   C8x C    33.2682  -21.8865
            10  C8x C    33.9675  -20.6978
            11  C8y C    33.2682  -19.5091
            12  C8y C    31.8697  -19.5091
            13  C8y C    31.1705  -20.6978
            14  C8x C    33.9675  -18.2504
            15  C8y C    33.2682  -17.0617
            16  C8x C    31.8697  -17.0617
            17  C8y C    31.1705  -18.2504
            18  C5x C    29.7720  -18.2504
            19  C5x C    29.7720  -20.6978
            20  O5x O    29.0728  -21.8865
            21  O5x O    29.0728  -17.0617
            22  N2b N    33.9675  -15.8730 #+
            23  O3a O    35.5757  -15.8730
            24  O0  O    33.2682  -14.6843 #-
            25  N1b N    22.7734  -20.5830
            26  C1b C    21.3656  -20.5769
            27  C1c C    20.5969  -19.3754
            28  N1y N    19.2025  -19.3690
            29  C1a C    21.2793  -18.1357
            30  C5x C    18.5028  -18.1442
            31  C8y C    17.1059  -18.1379
            32  C8y C    16.4020  -19.3445
            33  C8y C    17.1018  -20.5693
            34  C5x C    18.4987  -20.5756
            35  C8x C    16.4129  -16.9252
            36  C8y C    15.0160  -16.9189
            37  C8x C    14.3122  -18.1255
            38  C8y C    15.0051  -19.3382
            39  C8x C    14.3013  -20.5448
            40  C8x C    15.0012  -21.7697
            41  C8x C    16.3980  -21.7759
            42  O5x O    19.1964  -16.9555
            43  O5x O    19.1782  -21.7640
            44  N2b N    14.3177  -15.6965 #+
            45  O3a O    12.9145  -15.6901
            46  O0  O    15.0085  -14.5126 #-
            47  O3c O    38.5971  -18.6700
            48  S4a S    38.5971  -20.0674
            49  C1a C    37.1997  -20.0674
            50  O1d O    39.9944  -20.0674
            51  O3c O    38.5971  -21.4647
            52  O3c O    38.5971  -18.6700
            53  S4a S    38.5971  -20.0674
            54  C1a C    37.1997  -20.0674
            55  O1d O    39.9944  -20.0674
            56  O3c O    38.5971  -21.4647
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1 #Up
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   17  18 1
            19   18   6 1
            20    6  19 1
            21   13  19 1
            22   19  20 2
            23   18  21 2
            24   15  22 1
            25   22  23 2
            26   22  24 1
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1 #Down
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   28  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 1
            43   38  39 2
            44   39  40 1
            45   40  41 2
            46   33  41 1
            47   30  42 2
            48   34  43 2
            49   36  44 1
            50   44  45 2
            51   44  46 1
            52   47  48 2
            53   48  49 1
            54   48  50 1
            55   48  51 2
            56   52  53 2
            57   53  54 1
            58   53  55 1
            59   53  56 2


entry: D03133
name: --- - Bisobrin lactate (USAN)
formula: C26H36N2O4. (C3H6O3)2
activity: Fibrinolytic
kcf:
ATOM        44
            1   C1c C    35.6433  -21.0068
            2   C6a C    36.8337  -20.3065
            3   C1a C    35.6433  -22.4072
            4   O1a O    34.3829  -20.3065
            5   O6a O    38.0941  -21.0068
            6   O6a O    36.8337  -18.9761
            7   C1b C    29.1200  -18.0600
            8   C1b C    27.9300  -18.7600
            9   C1y C    27.9300  -20.1600
            10  C8y C    26.6700  -20.8600
            11  C8y C    26.6700  -22.2600
            12  C1x C    27.8600  -22.9600
            13  C1x C    29.1200  -22.2600
            14  N1x N    29.1200  -20.8600
            15  C8x C    25.4800  -20.0900
            16  C8y C    24.2200  -20.7900
            17  C8y C    24.2200  -22.1900
            18  C8x C    25.4100  -22.8900
            19  O2a O    23.0300  -22.8900
            20  C1a C    21.8400  -22.1900
            21  O2a O    23.0300  -20.0900
            22  C1a C    21.8400  -20.7900
            23  C1b C    30.3100  -18.7600
            24  C1b C    31.5000  -18.0600
            25  C8x C    33.9500  -16.7300
            26  C8y C    35.1400  -16.0300
            27  C8y C    35.1400  -14.6300
            28  C8x C    33.9500  -13.9300
            29  C8y C    32.7600  -14.5600
            30  C8y C    32.7600  -15.9600
            31  O2a O    36.4000  -13.9300
            32  C1a C    37.5900  -14.6300
            33  O2a O    36.3300  -16.7300
            34  C1x C    31.5700  -13.8600
            35  C1x C    30.3100  -14.5600
            36  N1x N    30.3100  -15.9600
            37  C1y C    31.5000  -16.6600
            38  C1a C    37.5900  -16.0300
            39  C1c C    35.6433  -21.0068
            40  C6a C    36.8337  -20.3065
            41  O6a O    38.0941  -21.0068
            42  O6a O    36.8337  -18.9761
            43  C1a C    35.6433  -22.4072
            44  O1a O    34.3829  -20.3065
BOND        45
            1     7   8 1
            2     9   8 1 #Down
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 1
            7    13  14 1
            8     9  14 1
            9    10  15 1
            10   15  16 2
            11   16  17 1
            12   17  18 2
            13   11  18 1
            14   17  19 1
            15   19  20 1
            16   16  21 1
            17   21  22 1
            18    7  23 1
            19   23  24 1
            20   25  26 2
            21   26  27 1
            22   27  28 2
            23   28  29 1
            24   29  30 2
            25   25  30 1
            26   27  31 1
            27   31  32 1
            28   26  33 1
            29   29  34 1
            30   34  35 1
            31   35  36 1
            32   36  37 1
            33   30  37 1
            34   37  24 1 #Up
            35   33  38 1
            36    1   2 1
            37    1   3 1
            38    1   4 1
            39    2   5 1
            40    2   6 2
            41   39  40 1
            42   39  43 1
            43   39  44 1
            44   40  41 1
            45   40  42 2


entry: D03134
name: --- - Bispyrithione magsulfex (USAN) - Omadine MDS (TN)
formula: C10H8N2O2S2. 3H2O. SO4. Mg
activity: Antibacterial; Antidandruff; Antifungal
kcf:
ATOM        25
            1   O0  O    27.5629  -21.4387
            2   S4a S    27.0539  -17.5493
            3   O0  O    28.4416  -17.5493 #-
            4   O0  O    25.5273  -17.5889 #-
            5   O3c O    27.0463  -18.9370
            6   O3c O    26.9874  -16.1616
            7   Z   Mg   22.4177  -17.5502 #2+
            8   C8x C    12.6314  -18.7879
            9   C8x C    12.6314  -20.1850
            10  C8x C    13.8413  -20.8836
            11  C8x C    15.0514  -20.1850
            12  C8y C    15.0514  -18.7879
            13  N5y N    13.8413  -18.0893 #+
            14  O0  O    13.8413  -16.6923 #-
            15  S3a S    16.2800  -18.0783
            16  S3a S    17.4827  -18.7726
            17  C8y C    18.6626  -18.0912
            18  C8x C    19.8542  -18.7791
            19  C8x C    21.0641  -18.0805
            20  C8x C    21.0641  -16.6833
            21  C8x C    19.8727  -15.9954
            22  N5y N    18.6626  -16.6940 #+
            23  O0  O    17.4343  -15.9847 #-
            24  O0  O    27.5629  -21.4387
            25  O0  O    27.5629  -21.4387
BOND        21
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     2   6 2
            5     8   9 2
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10    8  13 1
            11   13  14 1
            12   12  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   17  22 1
            21   22  23 1


entry: D03135
name: --- - Bithionolate sodium (USAN)
formula: C12H4Cl4O2S. 2Na
activity: Anti-infective, topical
kcf:
ATOM        21
            1   C8y C     8.8900  -17.9200
            2   C8x C     8.8900  -19.3200
            3   C8y C    10.1024  -20.0200
            4   C8x C    11.3149  -19.3200
            5   C8y C    11.3149  -17.9200
            6   C8y C    10.1024  -17.2200
            7   C8x C    13.7397  -19.3200
            8   C8y C    13.7397  -17.9200
            9   S2a S    12.5273  -17.2200
            10  C8y C    14.9522  -20.0200
            11  C8x C    16.1646  -19.3200
            12  C8y C    16.1646  -17.9200
            13  C8y C    14.9522  -17.2200
            14  O0  O    10.1024  -15.8202 #-
            15  X   Cl    7.6776  -17.2200
            16  X   Cl   10.1024  -21.4198
            17  X   Cl   14.9522  -21.4197
            18  O0  O    14.9522  -15.8203 #-
            19  X   Cl   17.3811  -17.2177
            20  Z   Na    9.7300  -14.1400 #+
            21  Z   Na   14.7700  -14.2100 #+
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    1  15 1
            17    3  16 1
            18   10  17 1
            19   13  18 1
            20   12  19 1


entry: D03137
name: --- - Bizelesin (USAN)
formula: C44H38Cl2N8O5
activity: Antineoplastic
kcf:
ATOM        59
            1   C8y C    20.3015  -16.8723
            2   C8y C    20.3015  -18.2725
            3   C8x C    21.5141  -18.9726
            4   C8x C    22.7268  -18.2725
            5   C8y C    22.7268  -16.8723
            6   C8x C    21.5141  -16.1722
            7   C8x C    18.9491  -16.5100
            8   C8y C    18.1865  -17.6842
            9   N4x N    19.0677  -18.7723
            10  N1b N    23.9580  -16.1612
            11  C5a C    25.1634  -16.8570
            12  N1b N    26.3458  -16.1741
            13  C8y C    27.5400  -16.8635
            14  O5a O    25.1634  -18.2572
            15  C8x C    27.5401  -18.2722
            16  C8x C    28.7527  -18.9722
            17  C8y C    29.9653  -18.2720
            18  C8y C    29.9651  -16.8632
            19  C8x C    28.7524  -16.1633
            20  N4x N    31.3050  -18.7071
            21  C8y C    32.1329  -17.5673
            22  C8x C    31.3048  -16.4277
            23  C5a C    16.8018  -17.6870
            24  N1y N    16.0502  -16.5306
            25  O5a O    16.1559  -18.9551
            26  C5a C    33.5332  -17.5672
            27  O5a O    34.2357  -18.7836
            28  N1y N    34.2309  -16.3584
            29  C1y C    16.8700  -15.4021
            30  C1y C    16.0465  -14.2687
            31  C8y C    14.7142  -14.7018
            32  C8y C    14.7144  -16.1027
            33  C8y C    13.5015  -14.0018
            34  C8y C    12.2890  -14.7020
            35  C8y C    12.2892  -16.1030
            36  C8x C    13.5019  -16.8030
            37  C8y C    13.2103  -12.6323
            38  C8x C    11.8177  -12.4861
            39  N4x N    11.2484  -13.7653
            40  C1a C    14.1435  -11.5957
            41  O1a O    11.0863  -16.7977
            42  C1b C    16.4760  -12.9469
            43  X   Cl   17.8512  -12.9344
            44  C1a C    18.2473  -15.4013
            45  C8y C    35.5699  -15.9355
            46  C8y C    35.5794  -14.5356
            47  C1y C    34.2509  -14.0939
            48  C1x C    33.4203  -15.2209
            49  C8x C    36.7776  -16.6438
            50  C8y C    37.9947  -15.9520
            51  C8y C    38.0042  -14.5520
            52  C8y C    36.7965  -13.8438
            53  N4x N    39.0509  -13.6223
            54  C8x C    38.4902  -12.3395
            55  C8y C    37.0969  -12.4764
            56  C1a C    36.1604  -11.4222
            57  O1a O    39.2172  -16.6689
            58  C1b C    33.8187  -12.7318
            59  X   Cl   32.4448  -12.7097
BOND        68
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9   2 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 2
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26    8  23 1
            27   23  24 1
            28   23  25 2
            29   21  26 1
            30   26  27 2
            31   26  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   24  32 1
            37   31  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   32  36 2
            42   33  37 1
            43   37  38 2
            44   38  39 1
            45   34  39 1
            46   37  40 1
            47   35  41 1
            48   30  42 1 #Down
            49   42  43 1
            50   29  44 1
            51   28  45 1
            52   45  46 1
            53   46  47 1
            54   47  48 1
            55   28  48 1
            56   45  49 2
            57   49  50 1
            58   50  51 2
            59   51  52 1
            60   46  52 2
            61   51  53 1
            62   53  54 1
            63   54  55 2
            64   52  55 1
            65   55  56 1
            66   50  57 1
            67   47  58 1 #Up
            68   58  59 1


entry: D03144
name: --- - Bolasterone (USAN)
formula: C21H32O2
activity: Anabolic
remark: Same as: C14475 Therapeutic category: 2449
kcf:
ATOM        23
            1   C1x C    15.0231  -14.5759
            2   C5x C    15.0231  -15.9373
            3   C2x C    16.2021  -16.6179
            4   C2y C    17.3810  -15.9373
            5   C1z C    17.3810  -14.5759
            6   C1x C    16.2021  -13.8953
            7   C1x C    18.5599  -16.6179
            8   C1y C    19.7388  -15.9373
            9   C1y C    19.7388  -14.5759
            10  C1y C    18.5599  -13.8953
            11  C1y C    20.9179  -13.8953
            12  C1z C    20.9179  -12.5340
            13  C1x C    19.7388  -11.8534
            14  C1x C    18.5599  -12.5340
            15  C1x C    23.2756  -13.8953
            16  C1x C    23.2756  -12.5340
            17  C1z C    22.0967  -11.8534
            18  C1a C    20.9449  -11.1728
            19  O1a O    22.1019  -10.4921
            20  C1a C    20.9550  -16.6395
            21  O5x O    13.8026  -16.6423
            22  C1a C    17.3780  -13.1754
            23  C1a C    23.4032  -11.4940
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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   17  19 1 #Up
            23    8  20 1 #Down
            24    2  21 2
            25    5  22 1 #Up
            26   17  23 1 #Down


entry: D03145
name: --- - Boldenone undecylenate (USAN) - Equipoise (TN)
formula: C30H44O3
activity: Anabolic
kcf:
ATOM        33
            1   C1z C    20.6303  -17.4447
            2   C1y C    21.8155  -16.7675
            3   C1y C    20.6187  -18.8166
            4   C1x C    19.4568  -16.7616
            5   C1a C    20.6245  -16.0788
            6   C1x C    23.0005  -17.4565
            7   C1y C    19.4336  -19.4939
            8   C1x C    23.0590  -18.8283
            9   C1x C    18.2661  -17.4331
            10  C1y C    18.2543  -18.7992
            11  C1x C    19.4336  -20.8660
            12  C1z C    17.0689  -19.4763
            13  C1x C    18.2425  -21.5433
            14  C2y C    17.0633  -20.8543
            15  C2x C    15.8898  -18.7933
            16  C2x C    15.8898  -21.5373
            17  C2x C    14.7046  -19.4763
            18  C5x C    14.7046  -20.8543
            19  O5x O    13.5136  -21.5316
            20  C1a C    17.0572  -18.1103
            21  O7a O    21.8205  -15.3490
            22  C7a C    23.0302  -14.6564
            23  C1b C    24.2413  -15.3617
            24  O7a O    23.0352  -13.2637
            25  C1b C    25.4347  -14.6784
            26  C2b C    26.6267  -15.3726
            27  C2a C    27.8295  -14.6841
            28  C1b C    24.2413  -15.3617
            29  C1b C    25.4347  -14.6784
            30  C1b C    24.2413  -15.3617
            31  C1b C    25.4347  -14.6784
            32  C1b C    24.2413  -15.3617
            33  C1b C    25.4347  -14.6784
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23   12  20 1 #Up
            24    2  21 1 #Up
            25   21  22 1
            26   22  24 2
            27   26  27 2
            28   22  23 1
            29   23  25 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  26 1


entry: D03146
name: --- - Bolenol (USAN)
formula: C20H32O
activity: Anabolic
remark: Therapeutic category: 2449
kcf:
ATOM        21
            1   C1x C    15.0232  -14.5760
            2   C1x C    15.0232  -15.9374
            3   C1x C    16.2022  -16.6180
            4   C2y C    17.3811  -15.9374
            5   C1y C    17.3811  -14.5760
            6   C1x C    16.2022  -13.8953
            7   C2x C    18.5600  -16.6180
            8   C1x C    19.7389  -15.9374
            9   C1y C    19.7389  -14.5760
            10  C1y C    18.5600  -13.8953
            11  C1y C    20.9180  -13.8953
            12  C1z C    20.9180  -12.5340
            13  C1x C    19.7389  -11.8534
            14  C1x C    18.5600  -12.5340
            15  C1x C    23.2757  -13.8953
            16  C1x C    23.2757  -12.5340
            17  C1z C    22.0968  -11.8534
            18  C1a C    20.9450  -11.1728
            19  O1a O    22.1020  -10.4921
            20  C1b C    23.4033  -11.4940
            21  C1a C    24.3809  -12.4589
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 1


entry: D03147
name: --- - Bolmantalate (USAN)
formula: C29H40O3
activity: Anabolic
remark: Therapeutic category: 2449
kcf:
ATOM        32
            1   C1z C    26.3362  -15.1534
            2   C1y C    27.5108  -14.5316
            3   C1y C    26.3362  -16.5353
            4   C1x C    25.1616  -14.4625
            5   C1a C    26.3362  -13.8406
            6   C1x C    28.6854  -15.1534
            7   C1y C    25.1616  -17.1571
            8   C1x C    28.6163  -16.5353
            9   C1x C    23.9870  -15.1534
            10  C1y C    23.9870  -16.5353
            11  C1x C    25.1616  -18.5390
            12  C1y C    22.8124  -17.1571
            13  C1x C    23.9870  -19.2300
            14  C2y C    22.8124  -18.5390
            15  C1x C    21.6378  -16.4662
            16  C2x C    21.6378  -19.2300
            17  C1x C    20.4632  -17.1571
            18  C5x C    20.4632  -18.5390
            19  O5x O    19.2886  -19.2300
            20  O7a O    27.5108  -13.0806
            21  C7a C    28.6854  -12.3896
            22  C1z C    29.8600  -13.0806
            23  O7a O    28.6854  -11.0077
            24  C1y C    31.0346  -11.1459
            25  C1x C    30.3437  -12.5278
            26  C1y C    30.3437  -13.7715
            27  C1y C    32.1401  -13.0806
            28  C1x C    28.7545  -14.1861
            29  C1x C    31.4492  -14.8079
            30  C1x C    29.8600  -11.7678
            31  C1x C    31.0346  -13.7024
            32  C1x C    32.1401  -11.7678
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23    2  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   24  25 1
            28   25  26 1
            29   30  22 1
            30   22  31 1
            31   31  27 1
            32   27  32 1
            33   32  24 1
            34   24  30 1
            35   26  28 1
            36   26  29 1
            37   22  28 1
            38   27  29 1


entry: D03148
name: --- - Bornelone (USAN)
formula: C14H20O
activity: Ultraviolet screen
kcf:
ATOM        15
            1   C2y C    26.2846  -15.1263
            2   C1y C    25.0608  -14.4212
            3   C1z C    26.2846  -16.5365
            4   C1x C    24.6764  -15.7730
            5   C1x C    23.8315  -15.1263
            6   C1y C    25.0493  -17.1425
            7   C1x C    23.8315  -16.5365
            8   C2b C    27.4732  -14.4389
            9   C1a C    27.4403  -17.2570
            10  C1a C    27.4887  -15.8676
            11  C2b C    28.6530  -15.1190
            12  C2b C    29.8471  -14.4282
            13  C5a C    31.0362  -15.1135
            14  C1a C    32.2256  -14.4254
            15  O5a O    31.0374  -16.5197
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 2
            10    3   9 1
            11    3  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   13  15 2


entry: D03149
name: --- - Borocaptate sodium B 10 (USAN)
activity: Antineoplastic; Radioactive agent
kcf:
ATOM        16
            1   Z   BH   10.9900  -21.6300
            2   Z   BH   16.8000  -21.6300
            3   Z   B     8.3300  -20.1600
            4   C2y C     8.3300  -26.6700
            5   Z   BH   13.8600  -29.9600
            6   Z   BH   19.3200  -26.6700
            7   Z   BH   19.3200  -20.1600
            8   Z   BH   13.8600  -16.8700
            9   Z   BH   13.8600  -19.3200
            10  Z   BH   13.8600  -27.5800
            11  Z   BH   16.8000  -25.2700
            12  Z   BH   10.9900  -25.2700
            13  S1a S     5.4376  -18.4100
            14  Z   BH    8.4000  -26.2500
            15  Z   Na   25.6900  -28.0000 #+
            16  Z   Na   25.6900  -28.0000 #+
BOND        31
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     8   9 1
            9     5  10 1
            10    1   8 1
            11    8   2 1
            12   11  12 1
            13    5  11 1
            14    5  12 1
            15    4  10 1
            16   10   6 1
            17    9   3 1
            18    9   7 1
            19    3   1 1
            20    3  12 1
            21    2   7 1
            22    7  11 1
            23   10   1 1
            24   10   2 1
            25    9  12 1
            26    9  11 1
            27    4   1 1
            28    4  12 1
            29    2   6 1
            30   11   6 1
            31    3  13 1


entry: D03150
name: --- - Bortezomib (JAN/USAN) - Velcade (TN)
formula: C19H25BN4O4
activity:
Treatment of multiple cancers, including multiple myeloma, chronic lymphocytic leukemia, non-Hodgkins lymphoma, and pancreatic, colon, lung, and prostate cancers [proteasome inhibitor]

kcf:
ATOM        28
            1   N1b N    22.6554  -16.2029
            2   C1c C    23.8603  -15.5194
            3   C8x C    17.8708  -16.2029
            4   C8x C    17.8708  -17.5889
            5   N5x N    19.0679  -18.2854
            6   C8x C    20.2651  -17.5889
            7   C8y C    20.2651  -16.2029
            8   N5x N    19.0679  -15.5134
            9   C5a C    21.4576  -15.5134
            10  O5a O    21.4564  -14.1276
            11  C5a C    25.0492  -16.2179
            12  N1b N    26.2724  -15.5238
            13  C1c C    27.4532  -16.2173
            14  C1b C    28.6374  -15.5453
            15  C1c C    29.7998  -16.2280
            16  C1a C    30.9930  -15.5506
            17  C1a C    29.7895  -17.6043
            18  O5a O    25.0388  -17.6038
            19  C1b C    23.8705  -14.1451
            20  C8y C    25.0967  -13.4488
            21  C8x C    26.2767  -14.1418
            22  C8x C    27.4803  -13.4586
            23  C8x C    27.4905  -12.0748
            24  C8x C    26.3105  -11.3818
            25  C8x C    25.1069  -12.0650
            26  Z   B    27.4430  -18.1578
            27  O1a O    26.2291  -18.8468
            28  O1a O    28.6261  -18.8527
BOND        29
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   3 1
            7     7   9 1
            8     9   1 1
            9     2   1 1
            10    9  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   11  18 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26    2  19 1 #Up
            27   26  27 1
            28   26  28 1
            29   13  26 1 #Up


entry: D03152
name: --- - Boxidine (USAN)
formula: C19H20F3NO
activity: Antihyperlipoproteinemic
kcf:
ATOM        24
            1   C8x C    11.1473  -14.6697
            2   C8y C    11.1473  -16.0691
            3   C8x C    12.3592  -16.7688
            4   C8x C    13.5711  -16.0691
            5   C8y C    13.5711  -14.6697
            6   C8x C    12.3592  -13.9700
            7   C8y C    14.7845  -13.9692
            8   C8x C    15.9978  -14.6697
            9   C8x C    17.2097  -13.9700
            10  C8y C    17.2097  -12.5706
            11  C8x C    15.9964  -11.8701
            12  C8x C    14.7845  -12.5698
            13  O2a O    18.4244  -11.8692
            14  C1d C     9.9354  -16.7688
            15  X   F     8.7230  -17.4688
            16  X   F    10.6502  -18.0065
            17  X   F     9.2499  -15.5819
            18  C1b C    19.6391  -12.5703
            19  C1b C    20.8611  -11.8643
            20  N1y N    22.0580  -12.5543
            21  C1x C    22.2025  -13.9217
            22  C1x C    23.5476  -14.2068
            23  C1x C    24.2344  -13.0157
            24  C1x C    23.3138  -11.9944
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1


entry: D03153
name: --- - Brasofensine maleate (USAN)
formula: C16H20Cl2N2O. C4H4O4
activity: Antiparkinsonian [dopamine reptake inhibitor]
remark: Therapeutic category: 1169
comment: dopamine reuptake inhibitor
kcf:
ATOM        29
            1   O6a O    14.9976  -16.0256
            2   C6a C    16.3710  -16.0256
            3   O6a O    16.9890  -17.1930
            4   C2b C    16.9890  -14.8582
            5   C2b C    18.6369  -14.8582
            6   C6a C    19.3237  -16.0256
            7   O6a O    20.6283  -16.0256
            8   O6a O    18.6369  -17.1930
            9   C1x C     3.8038  -16.5708
            10  C1x C     4.1319  -15.3991
            11  C1y C     4.9755  -16.2896
            12  C1y C     5.3036  -15.1179
            13  N1y N     4.0382  -13.8056
            14  C1x C     6.8502  -16.2896
            15  C1y C     6.5690  -15.1179
            16  C1y C     7.8813  -16.8520
            17  C8y C     8.9593  -17.7425
            18  C1a C     2.8089  -14.4183
            19  C2b C     7.1937  -13.8617
            20  N2b N     8.6073  -13.8438
            21  O2a O     9.2857  -12.6338
            22  C1a C    10.7099  -12.6164
            23  C8x C     8.9593  -19.1425
            24  C8x C    10.1717  -19.8425
            25  C8y C    11.3842  -19.1425
            26  C8y C    11.3842  -17.7425
            27  C8x C    10.1717  -17.0425
            28  X   Cl   12.6013  -19.8454
            29  X   Cl   12.6302  -17.0236
BOND        30
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     9  10 1
            9     9  11 1
            10   10  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   14  16 1
            15   16  17 1 #Down
            16   12  13 1
            17   15  16 1
            18   13  18 1
            19   15  19 1 #Up
            20   19  20 2
            21   20  21 1
            22   21  22 1
            23   17  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   17  27 1
            29   25  28 1
            30   26  29 1


entry: D03154
name: --- - Brequinar sodium (USAN)
formula: C23H14F2NO2. Na
activity: Antineoplastic
kcf:
ATOM        29
            1   C8y C    18.9697  -14.2787
            2   C8x C    18.9697  -15.6786
            3   C8x C    20.1820  -16.3786
            4   C8y C    21.3945  -15.6786
            5   C8y C    21.3945  -14.2787
            6   C8x C    20.1820  -13.5788
            7   N5x N    22.6068  -16.3786
            8   C8y C    23.8191  -15.6786
            9   C8y C    23.8191  -14.2787
            10  C8y C    22.6068  -13.5788
            11  C1a C    25.0166  -13.5873
            12  C6a C    22.6068  -12.1789
            13  O0  O    23.8212  -11.4777 #-
            14  O6a O    21.3965  -11.4801
            15  X   F    17.7574  -13.5788
            16  C8y C    25.0166  -16.3701
            17  C8x C    25.0166  -17.7782
            18  C8x C    26.2291  -18.4782
            19  C8y C    27.4414  -17.7781
            20  C8x C    27.4413  -16.3701
            21  C8x C    26.2290  -15.6701
            22  C8y C    28.6523  -18.4772
            23  C8y C    28.6523  -19.8782
            24  C8x C    29.8647  -20.5781
            25  C8x C    31.0771  -19.8781
            26  C8x C    31.0770  -18.4771
            27  C8x C    29.8646  -17.7772
            28  X   F    27.4226  -20.5884
            29  Z   Na   26.0394  -11.5490 #+
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    9  11 1
            13   10  12 1
            14   12  13 1
            15   12  14 2
            16    1  15 1
            17    8  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   23  28 1


entry: D03155
name: --- - Bretazenil (USAN)
formula: C19H20BrN3O3
activity: Anti-anxiety agent
remark: Therapeutic category: 1129
kcf:
ATOM        26
            1   C8y C    24.2878  -16.0378
            2   N4y N    25.5353  -15.4094
            3   C8y C    26.8121  -15.9871
            4   C1y C    27.1526  -17.3358
            5   C8y C    24.0069  -17.4193
            6   N1y N    26.3105  -18.4585
            7   C5x C    24.9087  -18.4919
            8   C1x C    27.1184  -19.6062
            9   C1x C    28.4593  -19.1928
            10  C1x C    28.4805  -17.7895
            11  C8x C    23.2385  -15.1096
            12  C8x C    21.9101  -15.5544
            13  C8x C    21.6292  -16.9359
            14  C8y C    22.6786  -17.8640
            15  C8y C    27.7560  -14.9511
            16  N5x N    27.0626  -13.7334
            17  C8x C    25.6901  -14.0167
            18  O5x O    24.3436  -19.7442
            19  X   Br   22.3997  -19.2354
            20  C7a C    29.1349  -14.9642
            21  O7a O    29.7164  -13.6902
            22  O7a O    29.8216  -16.1745
            23  C1d C    31.1174  -13.6902
            24  C1a C    32.5182  -13.6902
            25  C1a C    31.1178  -12.2579
            26  C1a C    31.1170  -15.0595
BOND        29
            1     3   4 1
            2     1   5 1
            3     2   3 1
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     6   4 1
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    1  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    5  14 2
            17    3  15 2
            18   15  16 1
            19   16  17 2
            20    2  17 1
            21    7  18 2
            22   14  19 1
            23   15  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   23  25 1
            29   23  26 1


entry: D03156
name: --- - Brifentanil hydrochloride (USAN)
formula: C20H29FN6O3. HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        31
            1   C8y C    35.3500  -23.1000
            2   C8x C    35.3500  -24.5000
            3   C8x C    36.5400  -25.2000
            4   C8x C    37.8000  -24.5000
            5   C8x C    37.8000  -23.1000
            6   C8y C    36.5400  -22.4000
            7   N1c N    34.1600  -22.4000
            8   C1y C    32.9000  -23.1000
            9   X   F    36.5400  -21.0000
            10  C5a C    34.1600  -21.0000
            11  O5a O    35.3500  -20.3000
            12  C1b C    32.9700  -20.3000
            13  O2a O    32.9700  -18.9000
            14  C1a C    31.7800  -18.2000
            15  C1y C    31.7100  -22.4000
            16  C1x C    30.4500  -23.1000
            17  N1y N    30.4500  -24.5000
            18  C1x C    31.7100  -25.2000
            19  C1x C    32.9000  -24.5000
            20  C1b C    29.2600  -25.2000
            21  C1b C    28.0000  -24.5000
            22  N4y N    26.8100  -25.2000
            23  N5x N    24.9900  -26.5300
            24  N5x N    26.3900  -26.5300
            25  C8y C    25.6900  -24.3600
            26  N4y N    24.5700  -25.2000
            27  C1b C    23.3576  -24.5000
            28  C1a C    22.1451  -25.2000
            29  O5x O    25.6900  -22.9600
            30  C1a C    31.7272  -21.0001
            31  X   Cl   41.6500  -22.8900
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     8   7 1 #Up
            9     6   9 1
            10    7  10 1
            11   10  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15    8  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    8  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   23  24 2
            25   24  22 1
            26   22  25 1
            27   25  26 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   25  29 2
            32   15  30 1 #Up


entry: D03158
name: --- - Brocresine (USAN)
formula: C7H8BrNO2
activity: Inhibitor [histidine decarboxylase]
kcf:
ATOM        11
            1   C8x C    11.5728  -13.0967
            2   C8x C    11.5728  -14.4916
            3   C8y C    12.7808  -15.1890
            4   C8y C    13.9889  -14.4916
            5   C8x C    13.9889  -13.0967
            6   C8y C    12.7808  -12.3993
            7   O1a O    15.2155  -15.2000
            8   C1b C    12.7808  -11.0046
            9   O2a O    11.5561  -10.2973
            10  X   Br   12.7808  -16.5837
            11  N1a N    10.3422  -10.9979
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     8   9 1
            10    3  10 1
            11    9  11 1


entry: D03159
name: --- - Brocrinat (USAN)
formula: C15H9BrFNO4
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        22
            1   N5x N    20.6533  -14.0034
            2   C8y C    21.4712  -15.1369
            3   O2x O    21.4712  -12.8700
            4   C8y C    22.8035  -14.6929
            5   C8y C    22.8035  -13.3140
            6   C8x C    24.0243  -15.3940
            7   C8y C    24.0243  -12.6071
            8   C8x C    25.2397  -14.6929
            9   C8y C    25.2397  -13.3140
            10  X   Br   24.0257  -11.2027
            11  O2a O    26.4318  -12.6277
            12  C1b C    27.6575  -13.3380
            13  C6a C    28.8850  -12.6323
            14  O6a O    30.1064  -13.3409
            15  O6a O    28.8872  -11.2030
            16  C8y C    21.4712  -16.5369
            17  C8y C    20.2801  -17.2244
            18  C8x C    20.2800  -18.6244
            19  C8x C    21.4924  -19.3245
            20  C8x C    22.6835  -18.6369
            21  C8x C    22.6835  -17.2369
            22  X   F    19.0809  -16.5317
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     4   5 2
            10    8   9 1
            11    7  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    2  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   17  22 1


entry: D03160
name: --- - Bromadoline maleate (USAN)
formula: C15H21BrN2O. C4H4O4
activity: Analgesic
kcf:
ATOM        27
            1   C2b C    28.2902  -17.3244
            2   C2b C    26.5868  -17.3244
            3   C6a C    28.9290  -18.5310
            4   C6a C    25.9480  -18.5310
            5   O6a O    28.2902  -19.6667
            6   O6a O    30.2776  -18.5310
            7   O6a O    24.5285  -18.5310
            8   O6a O    26.5868  -19.6667
            9   C1y C    18.2126  -17.0209
            10  C1y C    19.4270  -16.3198
            11  C1x C    19.4270  -14.9175
            12  C1x C    18.2126  -14.2164
            13  C1x C    16.9982  -14.9175
            14  C1x C    16.9982  -16.3198
            15  N1c N    20.6244  -17.0113
            16  C1a C    21.8137  -16.3247
            17  C1a C    20.6245  -18.4229
            18  C8y C    13.3748  -17.0209
            19  C8x C    13.3748  -18.4232
            20  C8x C    14.5667  -19.1243
            21  C8y C    15.8287  -18.4232
            22  C8x C    15.8287  -17.0209
            23  C8x C    14.5667  -16.3198
            24  X   Br   12.1828  -16.3198
            25  C5a C    17.0207  -19.1243
            26  N1b N    18.2126  -18.4232
            27  O5a O    17.0207  -20.5266
BOND        27
            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 1
            12   13  14 1
            13    9  14 1
            14   15  16 1
            15   15  17 1
            16   10  15 1 #Up
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   18  24 1
            24   21  25 1
            25   25  26 1
            26   25  27 2
            27    9  26 1 #Down


entry: D03161
name: --- - Bromchlorenone (USAN)
formula: C7H3BrClNO2
activity: Anti-infective, topical
kcf:
ATOM        12
            1   C8y C    18.4800  -14.4200
            2   C8y C    18.4800  -15.8200
            3   C8x C    19.6924  -16.5200
            4   C8y C    20.9049  -15.8200
            5   C8y C    20.9049  -14.4200
            6   C8x C    19.6924  -13.7200
            7   N4x N    22.2364  -16.2526
            8   C8y C    23.0593  -15.1200
            9   O7x O    22.2364  -13.9874
            10  O7x O    24.4300  -15.1200
            11  X   Br   17.2676  -13.7200
            12  X   Cl   17.2676  -16.5200
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
            13    2  12 1


entry: D03163
name: --- - Bromfenac sodium hydrate (JAN) - Bromfenac sodium (USAN) - Xibrom (TN)
formula: (C15H11BrNO3)2. 3H2O. 2Na
activity: Analgesic
remark: Therapeutic category: 1319
kcf:
ATOM        45
            1   O0  O    27.9740  -15.4853
            2   C8y C    15.7500  -14.3500
            3   C8x C    15.7500  -15.7500
            4   C8x C    16.9624  -16.4500
            5   C8x C    18.1749  -15.7500
            6   C8y C    18.1749  -14.3500
            7   C8y C    16.9624  -13.6500
            8   N1a N    16.9624  -12.2502
            9   C1b C    19.4060  -13.6390
            10  C6a C    20.6112  -14.3347
            11  O0  O    21.7935  -13.6519 #-
            12  O6a O    20.6116  -15.7496
            13  C5a C    14.5376  -13.6500
            14  C8y C    13.3421  -14.3404
            15  O5a O    14.5375  -12.2502
            16  C8x C    12.1547  -13.6549
            17  C8x C    10.9423  -14.3550
            18  C8y C    10.9424  -15.7550
            19  C8x C    12.1297  -16.4404
            20  C8x C    13.3421  -15.7404
            21  X   Br    9.7155  -16.4636
            22  Z   Na   26.8800  -11.9700 #+
            23  O0  O    27.9740  -15.4853
            24  O0  O    27.9740  -15.4853
            25  C8y C    15.7500  -14.3500
            26  C8x C    15.7500  -15.7500
            27  C8x C    16.9624  -16.4500
            28  C8x C    18.1749  -15.7500
            29  C8y C    18.1749  -14.3500
            30  C8y C    16.9624  -13.6500
            31  N1a N    16.9624  -12.2502
            32  C1b C    19.4060  -13.6390
            33  C6a C    20.6112  -14.3347
            34  O0  O    21.7935  -13.6519 #-
            35  O6a O    20.6116  -15.7496
            36  C5a C    14.5376  -13.6500
            37  C8y C    13.3421  -14.3404
            38  C8x C    12.1547  -13.6549
            39  C8x C    10.9423  -14.3550
            40  C8y C    10.9424  -15.7550
            41  C8x C    12.1297  -16.4404
            42  C8x C    13.3421  -15.7404
            43  X   Br    9.7155  -16.4636
            44  O5a O    14.5375  -12.2502
            45  Z   Na   26.8800  -11.9700 #+
BOND        42
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    2  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   14  20 1
            21   18  21 1
            22   25  26 2
            23   26  27 1
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   25  30 1
            28   30  31 1
            29   29  32 1
            30   32  33 1
            31   33  34 1
            32   33  35 2
            33   25  36 1
            34   36  37 1
            35   36  44 2
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   37  42 1
            42   40  43 1


entry: D03164
name: --- - Bromindione (USAN)
formula: C15H9BrO2
activity: Anticoagulant
remark: Therapeutic category: 3339
kcf:
ATOM        18
            1   C1y C    33.5169  -18.6203
            2   C8y C    34.9146  -18.6319
            3   C5x C    32.6840  -19.7444
            4   C5x C    32.7073  -17.4789
            5   C8x C    35.5960  -19.8607
            6   C8x C    35.6251  -17.4323
            7   C8y C    31.3562  -19.2901
            8   O5x O    33.0976  -21.0780
            9   C8y C    31.3737  -17.8923
            10  O5x O    33.1559  -16.1512
            11  C8x C    36.9996  -19.8724
            12  C8x C    37.0228  -17.4497
            13  C8x C    30.1390  -19.9773
            14  C8x C    30.1682  -17.1818
            15  C8y C    37.7101  -18.6669
            16  C8x C    28.9336  -19.2668
            17  C8x C    28.8751  -17.8634
            18  X   Br   39.1209  -18.6799
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 2
            16   14  17 2
            17    7   9 2
            18   12  15 1
            19   16  17 1
            20   15  18 1


entry: D03165
name: --- - Bromocriptine (USAN)
formula: C32H40BrN5O5
activity: Enzyme inhibitor [prolactin]
remark: Same as: C06856 Therapeutic category: 1169
kcf:
ATOM        43
            1   N1y N    25.6009  -13.7929
            2   C1z C    25.6181  -12.4797
            3   C5x C    23.3300  -13.7870
            4   C1y C    26.7364  -14.4637
            5   C1y C    26.7650  -11.8259
            6   O2x O    24.4770  -11.8144
            7   O1a O    25.6009  -10.8078
            8   C1z C    23.3359  -12.4625
            9   O5x O    22.9804  -15.0544
            10  C5x C    27.9472  -13.8213
            11  C1b C    26.7191  -16.0515
            12  N1y N    27.9118  -12.4855
            13  C1x C    26.7535  -10.5129
            14  N1b N    22.1949  -11.8087
            15  C1c C    23.3300  -10.7339
            16  O5x O    29.0186  -14.4751
            17  C1x C    29.0358  -11.8087
            18  C1x C    29.0243  -10.4955
            19  C5a C    21.0593  -12.4740
            20  C1a C    24.2592   -9.5934
            21  C1a C    22.6649   -9.5873
            22  C1y C    21.0478  -13.7870
            23  O5a O    19.9127  -11.7972
            24  C2x C    19.9068  -14.4350
            25  C1x C    22.1833  -14.4522
            26  C2y C    19.8952  -15.7481
            27  N1y N    22.1718  -15.7654
            28  C8y C    18.7486  -16.4076
            29  C1y C    21.0249  -16.4134
            30  C8y C    18.7486  -17.7094
            31  C8x C    17.6130  -15.7424
            32  C1x C    21.0249  -17.7323
            33  C8y C    19.8952  -18.3688
            34  C8y C    17.6075  -18.3688
            35  C8x C    16.4719  -16.4076
            36  C8y C    19.8897  -19.6818
            37  N4x N    17.6075  -19.6818
            38  C8x C    16.4719  -17.7264
            39  X   Br   21.0192  -20.3413
            40  C1c C    27.9275  -16.7560
            41  C1a C    29.1521  -16.0560
            42  C1a C    27.9216  -18.1253
            43  C1a C    23.3783  -16.4767
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1


entry: D03166
name: --- - Bromodiphenhydramine hydrochloride (USP) - Bromanyl (TN)
formula: C17H20BrNO. HCl
activity: Antihistaminic
kcf:
ATOM        21
            1   C1c C    13.5496  -14.1867
            2   C8y C    12.3414  -14.8988
            3   C8y C    14.7578  -14.8754
            4   O2a O    13.5553  -12.7802
            5   C8x C    11.1216  -14.2041
            6   C8x C    12.3531  -16.2936
            7   C8x C    14.7578  -16.2820
            8   C8x C    15.9658  -14.1691
            9   C1b C    14.7578  -12.0915
            10  C8x C     9.9192  -14.9162
            11  C8x C    11.1449  -17.0000
            12  C8x C    15.9658  -16.9766
            13  C8x C    17.1856  -14.8754
            14  C1b C    14.7518  -10.6907
            15  C8y C     9.9308  -16.3170
            16  C8x C    17.1856  -16.2820
            17  N1c N    15.9658   -9.9727
            18  X   Br    8.7169  -17.0233
            19  C1a C    17.1671  -10.6491
            20  C1a C    15.9506   -8.5400
            21  X   Cl   21.2800  -15.8900
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   11  15 2
            19   13  16 2
            20   17  19 1
            21   17  20 1


entry: D03167
name: --- - Bromoxanide (USAN)
formula: C19H18BrF3N2O4
activity: Anthelmintic
kcf:
ATOM        29
            1   X   Br   19.3509  -15.8339
            2   C8y C    18.1406  -15.1270
            3   C8x C    16.9300  -15.8181
            4   C8x C    15.7197  -15.1112
            5   C8y C    15.7268  -13.7096
            6   C8y C    16.9441  -13.0149
            7   C8x C    18.1544  -13.7218
            8   N1b N    14.5162  -13.0102
            9   C5a C    13.3057  -13.7038
            10  C8y C    12.0953  -13.0030
            11  O5a O    13.3027  -15.1054
            12  C8y C    10.8831  -13.7009
            13  C8y C     9.6727  -13.0001
            14  C8x C     9.6744  -11.6014
            15  C8y C    10.8865  -10.9035
            16  C8y C    12.0970  -11.6043
            17  C1a C    13.3117  -10.9051
            18  C1d C    16.9511  -11.6200
            19  X   F    16.9511  -10.2200
            20  X   F    18.3400  -11.6235
            21  X   F    15.5400  -11.6165
            22  N2b N    10.8886   -9.5204 #+
            23  O3a O    12.1256   -8.3183
            24  O0  O     9.7007   -8.3420 #-
            25  O1a O    10.8819  -15.1196
            26  C1d C     8.4412  -13.7089
            27  C1a C     7.2288  -14.4089
            28  C1a C     7.7544  -12.5167
            29  C1a C     9.1520  -14.9426
BOND        30
            1    10  12 2
            2    12  13 1
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  10 1
            7     7   2 1
            8    16  17 1
            9     5   8 1
            10    1   2 1
            11    8   9 1
            12    9  10 1
            13    9  11 2
            14    2   3 2
            15    3   4 1
            16    4   5 2
            17    5   6 1
            18    6   7 2
            19    6  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   15  22 1
            24   22  23 2
            25   22  24 1
            26   12  25 1
            27   13  26 1
            28   26  27 1
            29   26  28 1
            30   26  29 1


entry: D03168
name: --- - Broperamole (USAN)
formula: C15H18BrN5O
activity: Anti-inflammatory
kcf:
ATOM        22
            1   N1y N    38.1510  -19.7266
            2   C5a C    36.9448  -19.0212
            3   C1b C    35.7384  -19.7323
            4   C1b C    34.5382  -19.0155
            5   N4y N    33.3141  -19.7031
            6   N5x N    32.1896  -18.8583
            7   N5x N    32.9299  -21.0958
            8   C8y C    31.0358  -19.7148
            9   N5x N    31.5253  -21.0495
            10  C8y C    29.9169  -18.9922
            11  C8x C    29.8785  -17.5932
            12  C8y C    28.6802  -16.8649
            13  C8x C    27.4503  -17.5384
            14  C8x C    27.4188  -18.9374
            15  C8x C    28.6171  -19.6658
            16  X   Br   28.7118  -15.4891
            17  O5a O    36.9429  -17.5928
            18  C1x C    38.1440  -21.0976
            19  C1x C    39.3547  -21.8050
            20  C1x C    40.5727  -21.1101
            21  C1x C    40.5797  -19.7390
            22  C1x C    39.3689  -19.0317
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    8   9 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   12  16 1
            18    2  17 2
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  22 1


entry: D03169
name: --- - Bucainide maleate (USAN)
formula: C21H35N3. (C4H4O4)2
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        40
            1   C2c C    20.5191  -18.0586
            2   N1y N    21.7265  -18.7612
            3   C8y C    19.3115  -18.7612
            4   N2b N    20.5191  -16.6654
            5   C1x C    21.7265  -20.1485
            6   C1x C    22.9338  -18.0471
            7   C8x C    18.1041  -18.0586
            8   C8x C    19.3174  -20.1544
            9   C1b C    19.3057  -15.9688
            10  C1x C    22.9338  -20.8395
            11  C1x C    24.1415  -18.7496
            12  C8x C    16.8965  -18.7612
            13  C8x C    18.1041  -20.8511
            14  N1y N    24.1472  -20.1429
            15  C8x C    16.8965  -20.1544
            16  C1b C    25.3488  -20.8395
            17  C1b C    26.5565  -20.1429
            18  C1b C    27.7697  -20.8336
            19  C1b C    28.9771  -20.1370
            20  C1b C    30.1845  -20.8336
            21  C1a C    31.3978  -20.1370
            22  C1c C    19.3025  -14.5935
            23  C1a C    18.0916  -13.8983
            24  C1a C    20.5081  -13.8935
            25  C6a C    29.7685  -15.1062
            26  C2b C    29.0934  -13.9415
            27  O6a O    29.1689  -16.3464
            28  O6a O    31.1191  -15.0999
            29  C2b C    27.4765  -13.9477
            30  C6a C    26.8075  -15.1185
            31  O6a O    25.4569  -15.1185
            32  O6a O    27.4890  -16.3525
            33  C6a C    29.7685  -15.1062
            34  C2b C    29.0934  -13.9415
            35  C2b C    27.4765  -13.9477
            36  C6a C    26.8075  -15.1185
            37  O6a O    25.4569  -15.1185
            38  O6a O    27.4890  -16.3525
            39  O6a O    29.1689  -16.3464
            40  O6a O    31.1191  -15.0999
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   11  14 1
            22   13  15 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26   25  26 1
            27   25  27 1
            28   25  28 2
            29   26  29 2
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   33  34 1
            34   33  39 1
            35   33  40 2
            36   34  35 2
            37   35  36 1
            38   36  37 1
            39   36  38 2


entry: D03170
name: --- - Bucindolol hydrochloride (USAN)
formula: C22H25N3O2. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        28
            1   C8x C    19.5952  -17.7197
            2   C8x C    19.5892  -16.3101
            3   C8x C    18.3086  -18.4215
            4   C8y C    18.3086  -15.6082
            5   C8x C    17.0920  -17.7137
            6   C8y C    17.0920  -16.3101
            7   C3b C    15.8756  -15.6082
            8   N3a N    14.6602  -14.9179
            9   O2a O    18.3099  -14.2089
            10  C1b C    19.5225  -13.5107
            11  C1c C    20.7337  -14.2114
            12  C1b C    21.9463  -13.5130
            13  N1b N    23.1573  -14.2140
            14  C1d C    24.3697  -13.5156
            15  O1a O    20.7322  -15.6108
            16  C1b C    25.5597  -14.2044
            17  C8y C    26.7476  -13.5204
            18  C1a C    25.5836  -12.8148
            19  C1a C    23.1560  -12.8148
            20  C8x C    26.7476  -12.1204
            21  C8y C    28.0791  -13.9530
            22  C8y C    28.9020  -12.8204
            23  N4x N    28.0791  -11.6877
            24  C8x C    28.6485  -15.2320
            25  C8x C    30.0408  -15.3783
            26  C8x C    30.8637  -14.2457
            27  C8x C    30.2943  -12.9667
            28  X   Cl   28.0605  -17.5766
BOND        29
            1    13  14 1
            2     6   7 1
            3     7   8 3
            4     5   6 2
            5     4   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 2
            9    10  11 1
            10    2   4 2
            11   11  12 1
            12    3   5 1
            13   12  13 1
            14   15  11 1
            15    4   6 1
            16   14  16 1
            17   16  17 1
            18   14  18 1
            19   14  19 1
            20   17  20 2
            21   17  21 1
            22   21  22 1
            23   22  23 1
            24   20  23 1
            25   21  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 2


entry: D03171
name: --- - Bucromarone (USAN)
formula: C29H37NO4
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        34
            1   C8x C    23.8000  -17.9200
            2   C8x C    23.8000  -16.5200
            3   C8x C    25.0600  -15.8200
            4   C8y C    26.2500  -16.5200
            5   C8y C    26.2500  -17.9200
            6   C8x C    25.0600  -18.6200
            7   O2x O    27.5100  -15.8200
            8   C8y C    28.7000  -16.5200
            9   C8x C    28.7000  -17.9200
            10  C8y C    27.5100  -18.6200
            11  C5a C    29.8900  -15.8200
            12  C8y C    31.0800  -16.5200
            13  O5a O    29.8900  -14.4200
            14  C8x C    32.2700  -15.8200
            15  C8y C    33.5300  -16.5200
            16  C8y C    33.5300  -17.9200
            17  C8y C    32.3400  -18.6200
            18  C8x C    31.0800  -17.9200
            19  O5x O    27.5100  -20.0200
            20  C1a C    32.3400  -20.0200
            21  C1a C    34.7200  -15.8200
            22  O2a O    34.7200  -18.6200
            23  C1b C    35.9800  -17.9200
            24  C1b C    37.1700  -18.6200
            25  C1b C    38.3600  -17.9200
            26  N1c N    39.5500  -18.6200
            27  C1b C    40.7400  -17.9200
            28  C1b C    41.9300  -18.6200
            29  C1b C    43.1200  -17.9200
            30  C1a C    44.3100  -18.6200
            31  C1b C    39.5500  -20.0200
            32  C1b C    40.7400  -20.7200
            33  C1b C    40.7400  -22.1200
            34  C1a C    41.9300  -22.8200
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   10  19 2
            22   17  20 1
            23   15  21 1
            24   16  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1


entry: D03172
name: --- - Bucrylate (USAN)
formula: C8H11NO2
activity: Surgical aid [tissue adhesive]
kcf:
ATOM        11
            1   C3b C    15.1900  -15.2600
            2   C2c C    15.1900  -16.6600
            3   C7a C    16.4024  -17.3600
            4   O7a O    17.6149  -16.6600
            5   C2a C    13.9776  -17.3600
            6   O7a O    16.4024  -18.7598
            7   C1b C    18.8460  -17.3710
            8   C1c C    20.0512  -16.6753
            9   C1a C    21.2335  -17.3581
            10  C1a C    20.0516  -15.2604
            11  N3a N    15.1900  -13.8600
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    1  11 3


entry: D03174
name: --- - Bumetrizole (USAN)
formula: C17H18ClN3O
activity: Ultraviolet screen
kcf:
ATOM        22
            1   N4y N    34.1920  -19.2220
            2   C8y C    35.5880  -19.2337
            3   N5x N    33.3601  -20.3448
            4   N5x N    33.3834  -18.0821
            5   C8x C    36.2686  -20.4610
            6   C8y C    36.2976  -18.0355
            7   C8y C    32.0340  -19.8910
            8   C8y C    32.0514  -18.4950
            9   C8y C    37.6704  -20.4727
            10  C8y C    37.6937  -18.0529
            11  C8x C    30.8183  -20.5774
            12  C8x C    30.8474  -17.7853
            13  C8x C    38.3800  -19.2686
            14  C8y C    29.6143  -19.8678
            15  C8x C    29.6258  -18.4660
            16  X   Cl   28.3864  -20.5630
            17  O1a O    35.6092  -16.8102
            18  C1a C    38.3646  -21.6999
            19  C1d C    38.4165  -16.8326
            20  C1a C    39.1153  -15.6222
            21  C1a C    39.6074  -17.5294
            22  C1a C    37.1948  -16.1179
BOND        24
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 2
            14   12  15 2
            15    7   8 1
            16   10  13 1
            17   14  15 1
            18   14  16 1
            19    6  17 1
            20    9  18 1
            21   10  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1


entry: D03175
name: --- - Bunamidine hydrochloride (USAN)
formula: C25H38N2O. HCl
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        29
            1   C8y C    20.5083  -18.6032
            2   C8x C    21.7170  -17.9028
            3   C8x C    21.7170  -16.5021
            4   C8y C    20.5083  -15.8017
            5   C8y C    19.2923  -17.9028
            6   C8y C    19.2923  -16.5021
            7   C8x C    18.0792  -15.8017
            8   C8x C    16.8661  -16.5021
            9   C8x C    16.8661  -17.9028
            10  C8x C    18.0792  -18.6032
            11  C2c C    20.5100  -14.4010
            12  N1c N    21.7238  -13.7023
            13  C1b C    21.7255  -12.3016
            14  C1b C    22.9359  -14.4041
            15  O2a O    20.5100  -20.0038
            16  C1b C    21.7238  -20.7026
            17  C1b C    22.9359  -20.0007
            18  N2a N    19.3113  -13.7073
            19  C1b C    24.1777  -20.7279
            20  C1b C    25.3906  -20.0276
            21  C1b C    26.6035  -20.7279
            22  C1a C    27.8164  -20.0276
            23  C1b C    24.1777  -13.7251
            24  C1b C    25.3906  -14.4254
            25  C1a C    26.6035  -13.7251
            26  C1b C    22.9135  -11.6179
            27  C1b C    24.1082  -12.3100
            28  C1a C    25.2961  -11.6263
            29  X   Cl   28.3585  -17.0167
BOND        29
            1     8   9 2
            2     9  10 1
            3    10   5 2
            4     4  11 1
            5     5   1 1
            6    11  12 1
            7     1   2 2
            8    12  13 1
            9     2   3 1
            10   12  14 1
            11    3   4 2
            12    4   6 1
            13    1  15 1
            14    5   6 1
            15   15  16 1
            16    6   7 2
            17    7   8 1
            18   16  17 1
            19   11  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   14  23 1
            25   23  24 1
            26   24  25 1
            27   13  26 1
            28   26  27 1
            29   27  28 1


entry: D03176
name: --- - Bunaprolast (USAN)
formula: C17H20O3
activity: Anti-asthmatic
kcf:
ATOM        20
            1   C8y C    19.9445  -22.0961
            2   C8x C    21.1528  -21.3960
            3   C8y C    21.1528  -19.9959
            4   C8y C    19.9445  -19.2958
            5   C8y C    18.7290  -21.3960
            6   C8y C    18.7290  -19.9959
            7   C8x C    17.5164  -19.2958
            8   C8x C    16.3038  -19.9959
            9   C8x C    16.3038  -21.3960
            10  C8x C    17.5164  -22.0961
            11  O7a O    19.9462  -17.8957
            12  C7a C    21.1596  -17.1972
            13  O7a O    21.1613  -15.7971
            14  C1a C    22.3712  -17.8988
            15  O2a O    19.9462  -23.4962
            16  C1a C    21.1596  -24.1947
            17  C1b C    22.3458  -19.3086
            18  C1b C    23.5505  -20.0058
            19  C1b C    24.7345  -19.3237
            20  C1a C    25.9262  -20.0134
BOND        21
            1     8   9 2
            2     9  10 1
            3    10   5 2
            4     4  11 1
            5     5   1 1
            6    11  12 1
            7     1   2 2
            8    12  13 2
            9     2   3 1
            10   12  14 1
            11    3   4 2
            12    4   6 1
            13    1  15 1
            14    5   6 1
            15   15  16 1
            16    6   7 2
            17    7   8 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1


entry: D03177
name: --- - Bunolol hydrochloride (USAN)
formula: C17H25NO3. HCl
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 1319
kcf:
ATOM        22
            1   C8y C    15.5176  -12.4873
            2   C8y C    14.3203  -11.7830
            3   C8y C    16.7853  -11.7830
            4   C1x C    15.5176  -13.8960
            5   C5x C    13.1229  -12.4873
            6   C8x C    14.3203  -10.3744
            7   C8x C    16.7853  -10.3744
            8   O2a O    17.9827  -12.4873
            9   C1x C    14.3203  -14.6003
            10  C1x C    13.1229  -13.8960
            11  C8x C    15.5176   -9.6701
            12  C1b C    19.1800  -11.7830
            13  C1c C    20.4477  -12.4873
            14  C1b C    21.6451  -11.7830
            15  O1a O    20.4477  -13.8960
            16  N1b N    22.8424  -12.4873
            17  C1d C    24.1101  -11.7830
            18  C1a C    25.3075  -12.4873
            19  C1a C    24.1101  -10.5857
            20  C1a C    25.3300  -11.0787
            21  O5x O    11.8710  -11.7715
            22  X   Cl   30.1700  -13.8600
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19    7  11 1
            20    9  10 1
            21   17  20 1
            22    5  21 2


entry: D03178
name: --- - Bupicomide (USAN)
formula: C10H14N2O
activity: Antihypertensive
kcf:
ATOM        13
            1   C8y C    19.7406  -12.8047
            2   C5a C    20.9732  -13.5408
            3   C8x C    19.7406  -11.4144
            4   N5x N    18.5489  -13.5057
            5   N1a N    22.1708  -12.8515
            6   O5a O    20.9732  -14.9485
            7   C8x C    18.5489  -10.7134
            8   C8x C    17.3279  -12.7930
            9   C8y C    17.3279  -11.4144
            10  C1b C    16.0953  -10.6726
            11  C1b C    14.8746  -11.3502
            12  C1b C    13.6828  -10.6317
            13  C1a C    12.4562  -11.3327
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8   9 1


entry: D03179
name: --- - Buquinolate (USAN)
formula: C20H27NO5
activity: Coccidiostat [for poultry]
kcf:
ATOM        26
            1   C8y C    16.8307  -13.2133
            2   C8y C    16.8307  -14.5699
            3   C8y C    18.0068  -12.5203
            4   C8x C    15.6544  -12.5436
            5   C8x C    15.6544  -15.2513
            6   N5x N    18.0184  -15.2454
            7   C8y C    19.1888  -13.2074
            8   C8y C    14.4957  -13.2133
            9   C8y C    14.4957  -14.5699
            10  C8x C    19.1714  -14.5059
            11  C7a C    20.3476  -12.5263
            12  O2a O    13.3313  -15.2337
            13  O7a O    21.5063  -13.1958
            14  O7a O    20.3417  -11.1928
            15  C1b C    22.8979  -12.2934
            16  C1a C    24.1492  -12.9319
            17  O1a O    18.0025  -11.1301
            18  C1b C    13.3236  -16.6598
            19  C1c C    12.0896  -17.3636
            20  C1a C    10.8947  -16.6650
            21  C1a C    12.0822  -18.7597
            22  O2a O    13.2861  -12.5154
            23  C1b C    13.2859  -11.1301
            24  C1c C    12.0839  -10.4364
            25  C1a C    10.8940  -11.1237
            26  C1a C    12.0835   -9.0303
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 1
            16    8   9 1
            17   15  16 1
            18    3  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23    8  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1


entry: D03180
name: --- - Butabarbital (USP) - Secbutabarbital
formula: C10H16N2O3
activity: Sedative-hypnotic
remark: Same as: C07827 Therapeutic category: 1125
comment: Component of Pyridium plus (TN)
kcf:
ATOM        15
            1   C1z C    34.1308  -18.6492
            2   C5x C    32.9353  -17.9668
            3   C5x C    34.1308  -20.0663
            4   C1c C    35.5187  -18.6433
            5   C1b C    34.1891  -17.2437
            6   N1x N    31.7107  -18.6492
            7   O5x O    32.9353  -16.5731
            8   N1x N    32.9353  -20.7661
            9   O5x O    35.3438  -20.7661
            10  C1b C    36.2128  -17.4304
            11  C1a C    36.2244  -19.8564
            12  C1a C    35.3962  -16.5265
            13  C5x C    31.7107  -20.0663
            14  C1a C    37.6065  -17.4304
            15  O5x O    30.4919  -20.7661
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    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15    8  13 1


entry: D03181
name: --- - Butacetin (USAN)
formula: C12H17NO2
activity: Analgesic; Antidepressant
kcf:
ATOM        15
            1   C8y C    18.4320  -12.5427
            2   C8x C    18.4320  -13.9467
            3   C8x C    17.2204  -11.8437
            4   N1b N    19.6495  -11.8496
            5   C8x C    17.2204  -14.6457
            6   C8x C    16.0087  -12.5427
            7   C5a C    20.8612  -12.5427
            8   C8y C    16.0087  -13.9467
            9   C1a C    22.0669  -11.8496
            10  O5a O    20.8612  -13.9467
            11  O2a O    14.7912  -14.6514
            12  C1d C    13.5796  -13.9467
            13  C1a C    12.3672  -13.2467
            14  C1a C    14.2890  -12.7228
            15  C1a C    12.8849  -15.1453
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12    6   8 2
            13   12  13 1
            14   12  14 1
            15   12  15 1


entry: D03182
name: --- - Butalbital (USP) - Sandoptal (TN)
formula: C11H16N2O3
activity: Sedative-hypnotic
remark: Therapeutic category: 1125
kcf:
ATOM        16
            1   C1z C    16.9456  -13.9010
            2   C5x C    16.9456  -15.3018
            3   C5x C    15.7317  -13.2006
            4   C1b C    18.6847  -13.9010
            5   C1b C    16.9399  -12.5060
            6   N1x N    15.7317  -16.0079
            7   O5x O    18.1597  -16.0079
            8   N1x N    14.5119  -13.9010
            9   O5x O    15.7317  -11.7998
            10  C1c C    19.6534  -12.6928
            11  C2b C    18.1538  -11.8056
            12  C5x C    14.5119  -15.3018
            13  C1a C    21.0542  -12.6928
            14  C2a C    18.1538  -10.4108
            15  O5x O    13.2980  -16.0079
            16  C1a C    19.1404  -11.3740
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15    8  12 1
            16   10  16 1


entry: D03183
name: --- - Butamben picrate (USAN)
formula: (C11H15NO2)2. C6H3N3O7
activity: Anesthetic [topical]
kcf:
ATOM        44
            1   C8x C    32.4225  -15.7757
            2   C8y C    32.4225  -14.3749
            3   C8x C    31.2066  -13.6746
            4   C8y C    29.9977  -14.3749
            5   C8y C    29.9977  -15.7757
            6   C8y C    31.2066  -16.4760
            7   N2b N    33.6352  -13.6741 #+
            8   O3a O    34.8487  -14.3737
            9   O0  O    33.7045  -12.2733 #-
            10  O1a O    28.7841  -16.4752
            11  N2b N    28.7928  -13.6803 #+
            12  O3a O    27.5739  -14.3853
            13  O0  O    28.7925  -12.2486 #-
            14  N2b N    31.2050  -17.8468 #+
            15  O3a O    29.9979  -18.5418
            16  O0  O    32.4220  -18.5514 #-
            17  C8y C    17.3165  -15.6447
            18  C7a C    18.5043  -16.3434
            19  C8x C    17.3165  -14.2472
            20  C8x C    16.1286  -16.3434
            21  O7a O    19.7621  -15.6447
            22  O7a O    18.5043  -17.7409
            23  C8x C    16.1286  -13.5485
            24  C8x C    14.8708  -15.6447
            25  C1b C    20.9499  -16.3434
            26  C8y C    14.8708  -14.2472
            27  C1b C    22.1378  -15.6447
            28  N1a N    13.6830  -13.5485
            29  C1b C    23.3955  -16.3434
            30  C1a C    24.5833  -15.6447
            31  C8y C    17.3165  -15.6447
            32  C7a C    18.5043  -16.3434
            33  O7a O    19.7621  -15.6447
            34  C1b C    20.9499  -16.3434
            35  C1b C    22.1378  -15.6447
            36  C1b C    23.3955  -16.3434
            37  C1a C    24.5833  -15.6447
            38  O7a O    18.5043  -17.7409
            39  C8x C    17.3165  -14.2472
            40  C8x C    16.1286  -13.5485
            41  C8y C    14.8708  -14.2472
            42  N1a N    13.6830  -13.5485
            43  C8x C    14.8708  -15.6447
            44  C8x C    16.1286  -16.3434
BOND        44
            1     2   3 1
            2     7   9 1
            3     3   4 2
            4     5  10 1
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     1   2 2
            10    7   8 2
            11    4  11 1
            12   11  12 2
            13   11  13 1
            14    6  14 1
            15   14  15 2
            16   14  16 1
            17   17  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   24  26 1
            31   31  32 1
            32   31  39 2
            33   31  44 1
            34   32  33 1
            35   32  38 2
            36   39  40 1
            37   44  43 2
            38   33  34 1
            39   40  41 2
            40   34  35 1
            41   41  42 1
            42   35  36 1
            43   36  37 1
            44   43  41 1


entry: D03184
name: --- - Butamirate citrate (USAN)
formula: C18H29NO3. C6H8O7
activity: Antitussive
kcf:
ATOM        35
            1   C8x C    12.9697  -16.1672
            2   C8x C    12.9697  -17.5746
            3   C8x C    14.1885  -18.2784
            4   C8x C    15.4074  -17.5746
            5   C8x C    15.4074  -16.1672
            6   C8y C    14.1885  -15.4635
            7   C1c C    14.1885  -14.0563
            8   C1b C    12.9528  -13.3426
            9   C7a C    15.3905  -13.3622
            10  C1a C    11.7424  -14.0414
            11  O7a O    16.5840  -14.0512
            12  C1b C    17.7817  -13.3596
            13  C1b C    18.9773  -14.0499
            14  O7a O    15.3907  -11.9452
            15  O2a O    20.1739  -13.3590
            16  C1b C    21.3701  -14.0496
            17  C1b C    22.5664  -13.3588
            18  N1c N    23.7628  -14.0495
            19  C1b C    24.9590  -13.3588
            20  C1a C    26.1555  -14.0495
            21  C1b C    23.7629  -15.4633
            22  C1a C    24.9620  -16.1556
            23  C1d C    32.0596  -15.4951
            24  C1b C    30.8420  -16.1951
            25  C1b C    33.2772  -16.1890
            26  C6a C    32.7536  -14.2714
            27  O1a O    31.3477  -14.2714
            28  C6a C    29.6301  -15.5009
            29  C6a C    33.2654  -17.5952
            30  O6a O    32.0419  -13.0481
            31  O6a O    34.1655  -14.2714
            32  O6a O    28.4126  -16.2068
            33  O6a O    29.6187  -14.0951
            34  O6a O    34.4832  -18.3009
            35  O6a O    32.0419  -18.2950
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     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1
            22   21  22 1
            23   23  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   29  35 2


entry: D03185
name: --- - Butamisole hydrochloride (USAN)
formula: C15H19N3OS. HCl
activity: Anthelmintic [veterinary]
kcf:
ATOM        21
            1   C8y C    22.4587  -16.7705
            2   C8x C    23.6610  -17.4649
            3   C8x C    21.2449  -17.4649
            4   C8x C    23.6610  -18.8655
            5   C8y C    21.2449  -18.8655
            6   C8x C    22.4587  -19.5601
            7   N1b N    20.0368  -19.5601
            8   C5a C    18.8288  -18.8655
            9   C1c C    17.6208  -19.5601
            10  O5a O    18.8288  -17.4708
            11  C1a C    16.4070  -18.8655
            12  C1a C    17.6208  -20.9607
            13  C1y C    22.4617  -15.4000
            14  C1x C    23.6016  -14.5757
            15  N1y N    23.1699  -13.2369
            16  C2y C    21.7631  -13.2337
            17  N2x N    21.3255  -14.5707
            18  C1x C    23.6075  -11.9000
            19  C1x C    22.4713  -11.0706
            20  S2x S    21.3314  -11.8949
            21  X   Cl   27.8600  -18.3400
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 1
            12    5   6 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   13  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1


entry: D03186
name: --- - Butane (NF)
formula: C4H10
activity: Aerosol propellant
kcf:
ATOM        4
            1   C1a C    12.1100  -13.8600
            2   C1b C    13.3224  -13.1600
            3   C1b C    14.5349  -13.8600
            4   C1a C    15.7473  -13.1600
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1


entry: D03187
name: --- - Butaprost (USAN)
formula: C24H40O5
activity: Bronchodilator
kcf:
ATOM        29
            1   C1y C     7.2903   -9.7199
            2   C1y C     7.2838  -11.1299
            3   C5x C     5.9512   -9.2800
            4   C1b C     8.5193   -8.3277
            5   C1y C     5.9384  -11.5569
            6   C2b C     8.5000  -12.5351
            7   C1x C     5.1235  -10.4184
            8   O5x O     5.5179   -7.9411
            9   C1b C     9.7353   -9.0328
            10  O1a O     5.4920  -12.6781
            11  C2b C     9.7158  -11.8299
            12  C1b C    10.9385  -12.5351
            13  C1c C    12.1544  -11.8299
            14  C1z C    13.3770  -12.5351
            15  C1b C    14.5930  -11.8299
            16  C1b C    15.8091  -12.5351
            17  C1a C    17.0316  -11.8299
            18  O1a O    12.1528  -10.4303
            19  C1x C    12.3871  -13.5250
            20  C1x C    13.3770  -14.5150
            21  C1x C    14.3670  -13.5250
            22  C1b C    10.9463   -8.3367
            23  C1b C    12.1347   -9.0260
            24  C1b C    13.3282   -8.3400
            25  C1b C    14.5138   -9.0276
            26  C7a C    15.7086   -8.3408
            27  O7a O    16.8936   -9.0280
            28  C1a C    18.0887   -8.3409
            29  O7a O    15.7115   -6.9304
BOND        30
            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   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    5   7 1
            18   13  18 1 #Up
            19   14  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23    9  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   26  29 2


entry: D03188
name: --- - Butedronate tetrasodium (USAN) - Teceos (TN)
formula: C5H6O10P2. 4Na
activity: Diagnostic aid [bone imaging]
kcf:
ATOM        21
            1   Z   Na   25.4744  -19.7927 #+
            2   C1c C    19.1601  -16.4078
            3   P1b P    18.0651  -16.4018
            4   P1b P    20.2198  -16.4078
            5   O0  O    18.0651  -17.9032 #-
            6   O0  O    16.4593  -16.3495 #-
            7   O3b O    18.0651  -14.9008
            8   O1c O    20.2080  -17.9032
            9   O1c O    21.6444  -16.3731
            10  O3b O    20.2198  -14.9008
            11  C1c C    19.1567  -20.3698
            12  C1b C    17.9610  -21.0584
            13  C6a C    20.3857  -21.0815
            14  O0  O    21.5920  -20.3869 #-
            15  O6a O    20.3839  -22.4699
            16  C6a C    16.7761  -20.3725
            17  O0  O    15.5820  -21.0603 #-
            18  O6a O    16.7776  -18.9702
            19  Z   Na   25.4744  -19.7927 #+
            20  Z   Na   25.4744  -19.7927 #+
            21  Z   Na   25.4744  -19.7927 #+
BOND        16
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     4  10 2
            9     2  11 1
            10   11  12 1
            11   11  13 1
            12   13  14 1
            13   13  15 2
            14   12  16 1
            15   16  17 1
            16   16  18 2


entry: D03189
name: --- - Buthiazide (USAN)
formula: C11H16ClN3O4S2
activity: Diuretic; Antihypertensive
remark: Therapeutic category: 2132
kcf:
ATOM        21
            1   C8y C    34.6537  -19.8154
            2   C8y C    34.6537  -18.4151
            3   C8x C    35.8440  -20.5156
            4   N1x N    33.3933  -20.5156
            5   C8x C    35.8440  -17.7149
            6   S2x S    33.3933  -17.7149
            7   C8y C    37.1043  -19.8154
            8   C1y C    32.2029  -19.8154
            9   C8y C    37.1043  -18.4151
            10  N1x N    32.2029  -18.4851
            11  O3c O    32.2029  -17.0147
            12  O3c O    34.5836  -17.0147
            13  C1b C    31.0127  -20.5156
            14  S4a S    38.2946  -17.7149
            15  C1c C    29.7524  -19.8154
            16  O3c O    39.4849  -17.0147
            17  N1a N    39.3448  -18.6251
            18  O3c O    37.2443  -16.7347
            19  X   Cl   38.2946  -20.5156
            20  C1a C    28.5514  -20.5355
            21  C1a C    29.7296  -18.4286
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 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   15  20 1
            22   15  21 1


entry: D03190
name: --- - Butikacin (USAN)
formula: C22H45N5O12
activity: Antibacterial
kcf:
ATOM        39
            1   C1y C    16.3800  -20.1600
            2   C1y C    16.3800  -21.5600
            3   C1y C    17.5700  -22.2600
            4   C1y C    18.8300  -21.5600
            5   C1y C    18.8300  -20.1600
            6   O2x O    17.5700  -19.4600
            7   O2a O    20.0200  -19.4600
            8   C1y C    21.2100  -18.7600
            9   C1y C    22.4000  -19.4600
            10  C1x C    23.6600  -18.7600
            11  C1y C    23.6600  -17.3600
            12  C1y C    22.4000  -16.6600
            13  C1y C    21.2100  -17.3600
            14  O2a O    22.4000  -15.2600
            15  C1y C    23.5900  -14.5600
            16  C1b C    15.1900  -19.4600
            17  O1a O    14.0000  -20.1600
            18  O1a O    15.1900  -22.2600
            19  N1a N    17.5700  -23.6600
            20  O1a O    20.0200  -22.2600
            21  N1b N    22.4000  -20.8600
            22  C1b C    23.5900  -21.5600
            23  C1c C    24.8500  -20.8600
            24  C1b C    26.0400  -21.5600
            25  C1b C    27.2300  -20.8600
            26  N1a N    28.4900  -21.5600
            27  O2x O    24.8500  -15.2600
            28  C1y C    26.0400  -14.5600
            29  C1y C    26.0400  -13.1600
            30  C1y C    24.7800  -12.4600
            31  C1y C    23.5900  -13.1600
            32  C1b C    27.3000  -15.2600
            33  N1a N    27.3000  -16.6600
            34  O1a O    27.2300  -12.3900
            35  O1a O    24.7800  -11.0600
            36  O1a O    22.4000  -12.4600
            37  O1a O    24.8500  -19.4600
            38  N1a N    24.7800  -16.6600
            39  O1a O    20.0200  -16.6600
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   23  37 1 #Up
            40   11  38 1 #Up
            41   13  39 1 #Up


entry: D03191
name: --- - Butilfenin (USAN)
formula: C16H22N2O5
activity: Diagnostic aid [hepatic function determination]
kcf:
ATOM        23
            1   O6a O    13.9232  -17.3970
            2   C6a C    13.9232  -15.9942
            3   C1b C    15.1409  -15.2928
            4   N1c N    16.3516  -15.9942
            5   C1b C    16.3516  -18.5170
            6   C6a C    15.1409  -19.2184
            7   C1b C    17.5577  -15.2998
            8   C5a C    18.7692  -16.0012
            9   N1b N    19.9807  -15.3069
            10  C8y C    21.1922  -16.0083
            11  C8x C    22.4054  -15.3098
            12  C8x C    23.6169  -16.0112
            13  C8y C    23.6152  -17.4111
            14  C8x C    22.4020  -18.1096
            15  C8x C    21.1905  -17.4082
            16  C1b C    24.8267  -18.1125
            17  C1b C    26.0382  -17.4183
            18  C1b C    27.2497  -18.1197
            19  C1a C    28.4612  -17.4252
            20  O5a O    18.7661  -17.4040
            21  O6a O    12.7020  -15.2877
            22  O6a O    15.1433  -20.6498
            23  O6a O    13.9258  -18.5193
BOND        23
            1     4   5 1
            2     5   6 1
            3     4   7 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10   13  16 1
            11    7   8 1
            12   16  17 1
            13    2   3 1
            14   17  18 1
            15    8   9 1
            16   18  19 1
            17    3   4 1
            18    8  20 2
            19    9  10 1
            20    2  21 1
            21    2   1 2
            22    6  22 1
            23    6  23 2


entry: D03193
name: --- - Butixirate (USAN)
formula: C16H16O2. C12H17N
activity: Analgesic; Antirheumatic
comment: Miture of trans-4-Phenylcyclohexylamine and Xenbucin [DR:D6337]
kcf:
ATOM        31
            1   C8x C    21.7863  -11.8723
            2   C8y C    21.7863  -13.2718
            3   C8x C    23.0012  -13.9716
            4   C8x C    24.2091  -13.2718
            5   C8x C    24.2091  -11.8723
            6   C8x C    23.0012  -11.1725
            7   C8y C    20.5745  -13.9721
            8   C8x C    19.3650  -13.2694
            9   C8x C    18.1534  -13.9699
            10  C8y C    18.1541  -15.3694
            11  C8x C    19.3665  -16.0685
            12  C8x C    20.5781  -15.3681
            13  C1c C    16.9423  -16.0699
            14  C6a C    15.7301  -15.3706
            15  C1b C    16.9432  -17.4694
            16  O6a O    15.7293  -13.9711
            17  O6a O    14.5184  -16.0711
            18  C1a C    15.7183  -18.1775
            19  C1y C    27.7241  -16.9882
            20  C1x C    28.9287  -17.6835
            21  C1x C    30.1403  -16.9838
            22  C1y C    30.1403  -15.5846
            23  C1x C    28.9357  -14.8893
            24  C1x C    27.7240  -15.5890
            25  N1a N    31.3575  -14.8816
            26  C8x C    24.0702  -17.6988
            27  C8x C    24.0702  -19.0980
            28  C8x C    25.2820  -19.7975
            29  C8x C    26.4938  -19.0980
            30  C8y C    26.4938  -17.6988
            31  C8x C    25.2820  -16.9992
BOND        33
            1     4   5 2
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 2
            10   10  13 1
            11    2   7 1
            12   13  14 1
            13    1   2 1
            14   13  15 1
            15    2   3 2
            16   14  16 2
            17    3   4 1
            18   14  17 1
            19   15  18 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   19  24 1
            26   22  25 1 #Down
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   19  30 1 #Up


entry: D03194
name: --- - Butonate (USAN)
formula: C8H14Cl3O5P
activity: Anthelmintic
kcf:
ATOM        17
            1   P1b P    22.3471  -16.3267
            2   O2b O    20.8906  -16.3267
            3   O2b O    22.3471  -17.7253
            4   O3b O    22.2956  -14.9218
            5   C1c C    23.7005  -16.3333
            6   C1a C    20.1761  -15.0884
            7   C1a C    21.1287  -18.4289
            8   C1d C    25.2637  -14.2539
            9   O7a O    24.3919  -17.5436
            10  X   Cl   26.4906  -14.9657
            11  X   Cl   24.0689  -13.5607
            12  X   Cl   26.1136  -13.1240
            13  C7a C    25.7599  -17.5505
            14  O7a O    26.4576  -16.3562
            15  C1b C    26.4622  -18.7812
            16  C1b C    27.8597  -18.7881
            17  C1a C    28.5417  -19.9828
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1


entry: D03195
name: --- - Butopamine (USAN)
formula: C18H23NO3
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        22
            1   C8y C    25.4525  -17.6704
            2   C8x C    26.6696  -16.9773
            3   C8x C    25.4466  -19.0737
            4   C1c C    24.2412  -16.9715
            5   C8x C    27.8807  -17.6820
            6   C8x C    26.6579  -19.7784
            7   C1b C    23.0242  -17.6704
            8   C8y C    27.8750  -19.0796
            9   N1b N    21.8129  -16.9773
            10  O1a O    29.0861  -19.7841
            11  C1c C    20.6076  -17.6761
            12  C1b C    19.3905  -16.9773
            13  C1b C    18.1794  -17.6761
            14  C8y C    16.9623  -16.9773
            15  C8x C    15.7569  -17.6761
            16  C8x C    16.9623  -15.5797
            17  C8x C    14.5399  -16.9773
            18  C8x C    15.7569  -14.8752
            19  C8y C    14.5399  -15.5797
            20  O1a O    13.3229  -14.8752
            21  C1a C    20.6098  -19.0414
            22  O1a O    24.2431  -15.5416
BOND        23
            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     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    6   8 1
            21   18  19 1
            22   11  21 1 #Down
            23    4  22 1 #Down


entry: D03196
name: --- - Butoprozine hydrochloride (USAN)
formula: C28H38N2O2. HCl
activity: Cardiac depressant [anti-arrhythmic]; Anti-anginal
kcf:
ATOM        33
            1   C8x C    18.7656  -14.4670
            2   C8y C    18.7656  -13.0634
            3   C8x C    19.9587  -12.3616
            4   C8x C    21.1518  -13.0634
            5   C8y C    21.1518  -14.4670
            6   C8x C    19.9587  -15.1689
            7   O2a O    22.4151  -15.1689
            8   C5a C    17.5023  -12.3616
            9   C8y C    16.3092  -13.0634
            10  O5a O    17.5023  -10.9579
            11  C1b C    23.6082  -14.4670
            12  C1b C    24.8014  -15.1689
            13  C1b C    25.9945  -14.4670
            14  N1c N    27.1876  -15.1689
            15  C1b C    28.3807  -14.4670
            16  C1b C    27.1876  -16.5725
            17  C1b C    28.3807  -17.2744
            18  C1b C    28.3807  -18.6780
            19  C1a C    29.5738  -19.3799
            20  C1b C    29.5738  -15.1689
            21  C1b C    30.7669  -14.4670
            22  C1a C    31.9600  -15.1689
            23  C8y C    16.3092  -14.4634
            24  N4y N    14.9777  -12.6308
            25  C8y C    14.1548  -13.7634
            26  C8x C    14.9777  -14.8960
            27  C1b C    17.4550  -15.2956
            28  C1a C    17.4550  -16.6956
            29  C8x C    14.4083  -11.3518
            30  C8x C    13.0160  -11.2055
            31  C8x C    12.1930  -12.3381
            32  C8x C    12.7625  -13.6170
            33  X   Cl   29.7323  -12.1570
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  20 1
            21   20  21 1
            22   21  22 1
            23    9  23 2
            24    9  24 1
            25   24  25 1
            26   25  26 2
            27   23  26 1
            28   23  27 1
            29   27  28 1
            30   24  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   25  32 1


entry: D03197
name: --- - Butorphanol (USAN)
formula: C21H29NO2
activity: Analgesic; Antitussive
remark: Same as: C06863 Therapeutic category: 1149
kcf:
ATOM        24
            1   C1z C    31.7771  -18.9290
            2   C1z C    32.9418  -19.6104
            3   C8y C    31.7771  -17.5721
            4   C1x C    33.0640  -18.0555
            5   C1x C    30.5949  -19.5929
            6   C1y C    34.1299  -18.8766
            7   C1x C    32.9418  -20.9616
            8   O1a O    34.1182  -20.3676
            9   C8y C    32.9477  -16.8966
            10  C8x C    30.5890  -16.8966
            11  C1x C    35.3121  -18.0496
            12  C1x C    30.5832  -20.9499
            13  N1y N    35.3121  -19.5346
            14  C1x C    34.1940  -17.5838
            15  C1x C    31.7595  -21.6255
            16  C8x C    32.9477  -15.5395
            17  C8y C    30.5890  -15.5395
            18  C1b C    36.6632  -19.5346
            19  C8x C    31.7828  -14.8582
            20  O1a O    29.4184  -14.8582
            21  C1y C    37.3445  -20.7111
            22  C1x C    36.9951  -22.0215
            23  C1x C    38.6666  -21.0546
            24  C1x C    38.3113  -22.3650
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1


entry: D03198
name: --- - Butoxamine hydrochloride (USAN)
formula: C15H25NO3. HCl
activity: Antidiabetic; Antihyperlipoproteinemic
kcf:
ATOM        20
            1   C8x C    17.2123  -18.4361
            2   C8y C    17.2123  -19.8362
            3   C8x C    18.4278  -20.5363
            4   C8x C    19.6362  -19.8362
            5   C8y C    19.6362  -18.4361
            6   C8y C    18.4278  -17.7360
            7   O2a O    16.0000  -20.5370
            8   C1a C    14.7873  -19.8376
            9   O2a O    20.8493  -17.7370
            10  C1a C    22.0612  -18.4379
            11  C1c C    18.4295  -16.3359
            12  C1c C    19.6429  -15.6373
            13  N1b N    20.8547  -16.3389
            14  C1d C    22.0681  -15.6404
            15  C1a C    23.2797  -16.3420
            16  C1a C    22.0698  -14.2403
            17  O1a O    17.2179  -15.6343
            18  C1a C    19.6442  -14.2102
            19  C1a C    23.2805  -14.9404
            20  X   Cl   27.6850  -17.8704
BOND        19
            1     5   9 1
            2     2   3 1
            3     9  10 1
            4     3   4 2
            5     6  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    2   7 1
            14   14  16 1
            15   11  17 1
            16    7   8 1
            17    1   2 2
            18   12  18 1
            19   14  19 1


entry: D03199
name: --- - Butriptyline hydrochloride (USAN)
formula: C21H27N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        23
            1   C1x C    19.0223  -20.2909
            2   C8y C    18.1812  -19.1826
            3   C8y C    18.5160  -17.8274
            4   C1y C    19.7756  -17.2500
            5   C1x C    20.4265  -20.3161
            6   C8y C    21.0277  -17.8716
            7   C8y C    21.3139  -19.2387
            8   C8x C    17.5101  -16.8602
            9   C8x C    16.1697  -17.2478
            10  C8x C    15.8349  -18.6030
            11  C8x C    16.8408  -19.5700
            12  C8x C    22.6435  -19.6753
            13  C8x C    23.6865  -18.7420
            14  C8x C    23.4004  -17.3749
            15  C8x C    22.0706  -16.9383
            16  C1b C    19.7970  -15.8169
            17  C1c C    21.0265  -15.1313
            18  C1b C    21.0265  -13.7319
            19  N1c N    22.2214  -13.0415
            20  C1a C    23.4483  -13.7500
            21  C1a C    22.2206  -11.6188
            22  C1a C    22.2090  -15.8260
            23  X   Cl   26.3141  -17.3563
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   17  22 1


entry: D03200
name: --- - Butyl alcohol (NF) - 1-Butanol
formula: C4H10O
activity: Pharmaceutic aid [solvent]
remark: Same as: C06142 Therapeutic category: 7139
kcf:
ATOM        5
            1   C1a C    11.7600  -15.2600
            2   C1b C    12.9724  -14.5600
            3   C1b C    14.1849  -15.2600
            4   C1b C    15.3973  -14.5600
            5   O1a O    16.6097  -15.2600
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1


entry: D03202
name: --- - Buterizine (USAN)
formula: C31H38N4
activity: Vasodilator [peripheral]
kcf:
ATOM        35
            1   C8x C    19.1100  -24.0800
            2   C8x C    19.1100  -22.6800
            3   C8x C    17.8976  -21.9800
            4   C8x C    16.6851  -22.6800
            5   C8x C    16.6851  -24.0800
            6   C8y C    17.8976  -24.7800
            7   C1c C    17.8976  -26.1798
            8   N1y N    19.1268  -26.8897
            9   C8y C    16.7020  -26.8702
            10  C1x C    19.1265  -28.2799
            11  C1x C    20.3388  -28.9801
            12  N1y N    21.5514  -28.2804
            13  C1x C    21.5517  -26.8902
            14  C1x C    20.3394  -26.1899
            15  C8x C    15.5148  -26.1848
            16  C8x C    14.3024  -26.8847
            17  C8x C    14.3023  -28.2847
            18  C8x C    15.4895  -28.9702
            19  C8x C    16.7019  -28.2702
            20  C1b C    22.7700  -28.9843
            21  C8y C    23.9693  -28.2920
            22  C8x C    25.1544  -28.9765
            23  C8y C    26.3670  -28.2767
            24  C8y C    26.3672  -26.8767
            25  C8x C    25.1821  -26.1922
            26  C8x C    23.9695  -26.8920
            27  N5x N    27.6984  -28.7096
            28  C8y C    28.5215  -27.5771
            29  N4y N    27.6988  -26.4443
            30  C1b C    29.8900  -27.5774
            31  C1b C    30.5891  -26.3671
            32  C1b C    31.9898  -26.3674
            33  C1a C    32.6804  -25.1721
            34  C1b C    28.1291  -25.1211
            35  C1a C    27.2019  -24.0908
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16    9  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    9  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31   27  28 2
            32   28  29 1
            33   24  29 1
            34   28  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   29  34 1
            39   34  35 1


entry: D03203
name: --- - Abatacept (USAN) - Orencia (TN)
activity:
Treatment of antoimmune diseases such as rheumatoid arthritis [selective co-stimulation modulator; binds to the B7 family of molecules expressed on antigen-presenting cells (APC)]


entry: D03206
name: --- - Alagebrium chloride (USAN)
formula: C13H14NOS. Cl
comment: advanced glycosylation endproduct (AGE) crosslink inhibitor
activity:
Prevention and treatment of cardiovascular complications of aging, diabetes, and end stage renal disease; Diabetic multisymptom pathology [other than cardiovascular] including retinopathy, neuphropathy, neuropathy, and ulcers [advanced glycosylation endproduct (AGE) crosslink inhibitor]

kcf:
ATOM        17
            1   C8x C    23.5412  -19.1431
            2   C8x C    23.5412  -20.5452
            3   C8x C    24.7554  -21.2463
            4   C8x C    25.9698  -20.5452
            5   C8x C    25.9698  -19.1431
            6   C8y C    24.7554  -18.4420
            7   C5a C    24.7554  -17.0401
            8   C1b C    25.9528  -16.3487
            9   N5y N    27.1418  -17.0351 #+
            10  C8x C    27.1935  -18.4368
            11  S2x S    28.5443  -18.8197
            12  C8y C    29.3258  -17.6533
            13  C8y C    28.4581  -16.5496
            14  O5a O    23.5244  -16.3291
            15  C1a C    28.8379  -15.2101
            16  C1a C    30.7258  -17.6533
            17  X   Cl   31.3230  -20.1246 #-
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     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15    7  14 2
            16   13  15 1
            17   12  16 1


entry: D03207
formula: C4758H7262N1274O1369S35
activity: Treatment of Pompe's disease [enzyme replacement therapy]
name:
--- 
- Alglucosidase alfa (genetical recombination) (JAN)
- Alglucosidase alfa (USAN)
- Myozyme (TN)


entry: D03208
name: --- - Aliskiren (USAN) - Rasilez (TN)
formula: C30H53N3O6
activity: Treatment of essential hypertension [renin inhibitor]
kcf:
ATOM        39
            1   C8x C    25.2686  -13.2653
            2   C8y C    25.2686  -14.6393
            3   C8x C    26.4366  -15.3263
            4   C8y C    27.6731  -14.6393
            5   C8y C    27.6731  -13.2653
            6   C8x C    26.4366  -12.5784
            7   O2a O    28.8410  -12.5784
            8   C1a C    30.0089  -13.2653
            9   C1b C    24.1008  -15.3263
            10  O2a O    28.8573  -15.3361
            11  C1b C    30.0445  -14.6636
            12  C1b C    31.2674  -15.3263
            13  C1b C    32.4573  -14.6393
            14  O2a O    33.6472  -15.3263
            15  C1a C    34.8371  -14.6393
            16  C1c C    22.9109  -14.6393
            17  C1b C    21.7210  -15.3263
            18  C1c C    20.5311  -14.6393
            19  C1c C    19.3413  -15.3263
            20  C1b C    18.1514  -14.6393
            21  C1c C    16.9615  -15.3263
            22  C5a C    15.7716  -14.6393
            23  N1b N    14.5818  -15.3263
            24  C1b C    13.3919  -14.6393
            25  C1d C    12.2019  -15.3263
            26  C5a C    11.0121  -14.6393
            27  N1a N     9.8223  -15.3263
            28  O5a O    15.7716  -13.2654
            29  C1a C    11.0121  -16.0132
            30  C1a C    13.3919  -16.0132
            31  O5a O    11.0121  -13.2657
            32  C1c C    16.9615  -17.1124
            33  C1a C    15.7676  -17.8016
            34  C1a C    18.1475  -17.7971
            35  O1a O    19.3416  -16.7107
            36  N1a N    20.5306  -13.2152
            37  C1c C    22.9109  -12.7159
            38  C1a C    24.1173  -12.0193
            39  C1a C    21.7375  -12.0384
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 1
            17   16  17 1
            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   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  28 2
            29   25  29 1
            30   25  30 1
            31   26  31 2
            32   32  33 1
            33   32  34 1
            34   21  32 1 #Up
            35   19  35 1 #Up
            36   18  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   16  37 1 #Up


entry: D03209
name: --- - Amustaline dihydrochloride (USAN)
formula: C22H25Cl2N3O2. 2HCl
activity:
Ex-vivo blood bank process for inactivation of viruses, bacteria, parasites, and leukocytes in red blood cells [nucleic acid alkylator]

kcf:
ATOM        31
            1   C8x C    14.4486  -19.5244
            2   C8x C    14.4486  -20.9296
            3   C8x C    15.6655  -21.6321
            4   C8y C    16.8824  -20.9296
            5   C8y C    16.8824  -19.5244
            6   C8x C    15.6655  -18.8219
            7   N5x N    18.0992  -21.6321
            8   C8y C    19.3161  -20.9296
            9   C8y C    19.3161  -19.5244
            10  C8y C    18.0992  -18.8219
            11  C8x C    20.5330  -21.6321
            12  C8x C    21.7498  -20.9296
            13  C8x C    21.7498  -19.5244
            14  C8x C    20.5330  -18.8219
            15  N1b N    18.0992  -17.4168
            16  C1b C    19.3182  -16.7130
            17  C1b C    19.3182  -15.3093
            18  C7a C    20.5186  -14.6161
            19  O7a O    20.5187  -13.2017
            20  O7a O    21.7103  -15.3043
            21  C1b C    22.9040  -14.6156
            22  C1b C    24.1118  -15.3135
            23  N1c N    25.2935  -14.6318
            24  C1b C    26.4872  -15.3217
            25  C1b C    27.6759  -14.6360
            26  X   Cl   28.8660  -15.3238
            27  C1b C    25.2941  -13.2302
            28  C1b C    26.4887  -12.5410
            29  X   Cl   27.6746  -13.2262
            30  X   Cl   27.6672  -19.2398
            31  X   Cl   27.6672  -19.2398
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   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1


entry: D03210
name: --- - Ancriviroc (USAN)
formula: C28H37BrN4O3
activity: Antiviral; Treatment of autoimmune conditions [CCR5 antagonist]
remark: Therapeutic category: 6250
kcf:
ATOM        36
            1   C8x C    18.6448  -16.6802
            2   C8x C    18.6448  -18.0820
            3   C8y C    19.8588  -18.7829
            4   C8y C    21.0728  -18.0820
            5   C8y C    21.0728  -16.6802
            6   N4y N    19.8588  -15.9794
            7   C5a C    22.2867  -18.7829
            8   N1y N    23.5005  -18.0820
            9   C1x C    23.5005  -16.6802
            10  C1a C    22.2867  -15.9794
            11  C1x C    24.7145  -18.7829
            12  C1x C    25.9284  -18.0820
            13  C1z C    25.9284  -16.6802
            14  C1x C    24.7145  -15.9794
            15  O3a O    19.8588  -14.5779
            16  O5a O    22.2867  -20.1846
            17  C1a C    19.8588  -20.1844
            18  N1y N    27.1421  -15.9796
            19  C1x C    28.3314  -16.6664
            20  C1x C    29.5448  -15.9661
            21  C1y C    29.5450  -14.5651
            22  C1x C    28.3556  -13.8783
            23  C1x C    27.1422  -14.5786
            24  C2c C    30.7721  -13.8565
            25  C8y C    31.9802  -14.5541
            26  N2b N    30.7719  -12.4692
            27  O2a O    31.9744  -11.7748
            28  C8x C    31.9805  -15.9711
            29  C8x C    33.1939  -16.6713
            30  C8y C    34.4070  -15.9706
            31  C8x C    34.4066  -14.5535
            32  C8x C    33.1933  -13.8533
            33  X   Br   35.6155  -16.6679
            34  C1a C    27.1417  -17.3808
            35  C1b C    33.1850  -12.4736
            36  C1a C    34.3947  -11.7751
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16    6  15 2
            17    7  16 2
            18    3  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   26  27 1
            30   25  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   25  32 1
            36   30  33 1
            37   13  34 1
            38   27  35 1
            39   35  36 1


entry: D03212
name: --- - Apadenoson (USAN)
formula: C23H30N6O6
activity: Adjunct to nuclear myocardial perfusion imaging in patients unable to exercise adequately
kcf:
ATOM        35
            1   N4y N    33.3811  -19.5263
            2   C8y C    32.0657  -19.1109
            3   C1y C    32.4811  -22.5725
            4   C8x C    34.1426  -18.4878
            5   C8y C    32.0657  -17.7955
            6   N5x N    30.9580  -19.8032
            7   O2x O    31.3734  -21.8109
            8   C1y C    32.0657  -23.8186
            9   N5x N    33.3119  -17.3801
            10  C8y C    30.9580  -17.1724
            11  C8y C    29.7811  -19.1801
            12  C1y C    30.3349  -22.5725
            13  C1y C    30.7503  -23.8186
            14  O1a O    32.8272  -24.8571
            15  N5x N    29.7811  -17.7955
            16  N1a N    30.9588  -15.8570
            17  O1a O    29.9888  -24.8571
            18  C3b C    28.3964  -19.1801
            19  C3b C    27.0118  -19.1801
            20  C1b C    25.6272  -19.1801
            21  C1y C    24.9349  -17.9811
            22  C1x C    25.6177  -16.7987
            23  C1x C    24.9255  -15.5995
            24  C1y C    23.5409  -15.5993
            25  C1x C    22.8580  -16.7817
            26  C1x C    23.5503  -17.9809
            27  C7a C    22.8427  -14.3899
            28  O7a O    21.4734  -14.3901
            29  O7a O    23.5329  -13.1942
            30  C1a C    20.7865  -13.2008
            31  C5a C    29.1358  -21.8802
            32  N1b N    27.9366  -22.5725
            33  C1b C    26.7376  -21.8802
            34  C1a C    25.5385  -22.5725
            35  O5a O    29.1358  -20.4957
BOND        38
            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   13  17 1 #Down
            17    5   9 1
            18   11  15 1
            19   12  13 1
            20   11  18 1
            21   18  19 3
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   12  31 1 #Up
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   31  35 2


entry: D03213
name: --- - Apixaban (USAN)
formula: C25H25N5O4
activity: Anticoagulant; Antithrombotic
kcf:
ATOM        34
            1   C1x C    21.2579  -15.3879
            2   C1x C    21.2579  -16.7863
            3   C5x C    22.4689  -17.4855
            4   N1y N    23.6799  -16.7863
            5   C1x C    23.6799  -15.3879
            6   C1x C    22.4689  -14.6887
            7   C8y C    24.9097  -17.4965
            8   C8x C    24.9094  -18.8839
            9   C8x C    26.1203  -19.5833
            10  C8y C    27.3315  -18.8845
            11  C8x C    27.3318  -17.4971
            12  C8x C    26.1209  -16.7976
            13  N1y N    28.5492  -19.5878
            14  C1x C    28.5489  -20.9815
            15  C1x C    29.7597  -21.6809
            16  C8y C    30.9709  -20.9822
            17  C8y C    30.9714  -19.5886
            18  C5x C    29.7605  -18.8890
            19  O5x O    22.4689  -18.8838
            20  O5x O    29.7609  -17.4858
            21  C8y C    32.2962  -21.4131
            22  N5x N    33.1156  -20.2860
            23  N4y N    32.2968  -19.1583
            24  C8y C    32.7204  -17.8544
            25  C5a C    32.7279  -22.7430
            26  N1a N    34.1279  -22.7430
            27  O5a O    31.9130  -23.8647
            28  C8x C    34.1204  -17.8544
            29  C8x C    34.8204  -16.6420
            30  C8y C    34.1204  -15.4296
            31  C8x C    32.7204  -15.4296
            32  C8x C    32.0204  -16.6420
            33  O2a O    34.8256  -14.2088
            34  C1a C    36.2600  -14.2091
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 1
            21    3  19 2
            22   18  20 2
            23   16  21 1
            24   21  22 2
            25   22  23 1
            26   17  23 1
            27   23  24 1
            28   21  25 1
            29   25  26 1
            30   25  27 2
            31   24  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   24  32 2
            37   30  33 1
            38   33  34 1


entry: D03214
name: --- - Aplindore fumarate (USAN)
formula: C18H18N2O3. C4H4O4
activity: Antischizophrenic [low intrinsic activity modulator of human dopamine D2/D3 receptors]
kcf:
ATOM        31
            1   C1y C    19.4433  -18.8491
            2   O2x O    18.2348  -18.1403
            3   C1x C    19.4376  -20.2436
            4   C8y C    17.0204  -18.8375
            5   O2x O    18.2232  -20.9352
            6   C8y C    17.0148  -20.2378
            7   C8y C    15.8178  -18.1346
            8   C8x C    15.8178  -20.9293
            9   C8y C    14.6034  -18.8375
            10  C8x C    14.6034  -20.2378
            11  C1b C    23.0748  -18.1577
            12  N1b N    21.8663  -18.8608
            13  C1b C    20.6577  -18.1518
            14  C8y C    24.2805  -18.8487
            15  C8x C    24.2853  -20.2747
            16  C8x C    25.4987  -20.9696
            17  C8x C    26.7072  -20.2663
            18  C8x C    26.7723  -18.8404
            19  C8x C    25.4889  -18.1453
            20  C1x C    15.5244  -16.7624
            21  C5x C    14.1288  -16.6173
            22  N1x N    13.5596  -17.8998
            23  O5x O    13.4375  -15.4236
            24  C2b C    31.7712  -19.8671
            25  C2b C    32.9549  -19.1708
            26  C6a C    30.5874  -19.2404
            27  C6a C    34.2081  -19.8671
            28  O6a O    29.3342  -19.9367
            29  O6a O    30.5874  -17.7781
            30  O6a O    35.3920  -19.1708
            31  O6a O    34.2081  -21.2596
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    5   6 1
            11    9  10 2
            12   12  13 1
            13   11  12 1
            14    1  13 1 #Up
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 1
            23   20  21 1
            24   21  22 1
            25    9  22 1
            26   21  23 2
            27   24  25 2
            28   24  26 1
            29   25  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 1
            33   27  31 2


entry: D03215
name: --- - Armodafinil (USAN) - Nuvigil (TN)
formula: C15H15NO2S
activity: Wakefulness promoting agent
kcf:
ATOM        19
            1   C8x C    15.9135  -18.7885
            2   C8x C    15.9135  -20.1885
            3   C8x C    17.1289  -20.8885
            4   C8x C    18.3372  -20.1885
            5   C8y C    18.3372  -18.7885
            6   C8x C    17.1289  -18.0884
            7   C1c C    19.5502  -18.0894
            8   C8y C    20.7622  -18.7904
            9   C8x C    20.7556  -20.1883
            10  C8x C    21.9677  -20.8894
            11  C8x C    23.1808  -20.1902
            12  C8x C    23.1818  -18.7902
            13  C8x C    21.9697  -18.0893
            14  S4a S    19.5410  -16.6883
            15  C1b C    20.7497  -15.9798
            16  C5a C    20.7403  -14.5788
            17  O3c O    18.3035  -15.9850
            18  O5a O    19.4998  -13.8737
            19  N1a N    21.9408  -13.8747
BOND        20
            1     4   5 1
            2     5   6 2
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     6   1 1
            10    7  14 1
            11    5   7 1
            12    7   8 1
            13    1   2 2
            14    2   3 1
            15   14  15 1
            16   15  16 1
            17    3   4 2
            18   14  17 2
            19   16  18 2
            20   16  19 1


entry: D03216
name: --- - Atilmotin (USAN)
formula: C86H135N20O19
activity:
Intended for use in the stimulation of gastrointestinal motility [GI prokinetic agent] [motilin receptor agonist]


entry: D03217
name: --- - Avanafil (USAN)
formula: C23H26ClN7O3
activity: Treatment of erectile dysfunction
remark: Therapeutic category: 2590
kcf:
ATOM        34
            1   C8x C    20.4616  -14.1646
            2   C8x C    20.4616  -15.5680
            3   N5x N    21.6769  -16.2697
            4   C8y C    22.8924  -15.5680
            5   N5x N    22.8924  -14.1646
            6   C8x C    21.6769  -13.4629
            7   C1b C    24.1266  -16.2807
            8   N1b N    25.3347  -15.5833
            9   C5a C    26.5199  -16.2678
            10  C8y C    27.7168  -15.5768
            11  O5a O    26.5199  -17.6730
            12  C8y C    28.9075  -16.2644
            13  N5x N    30.1230  -15.5628
            14  C8y C    30.1231  -14.1594
            15  N5x N    28.9323  -13.4718
            16  C8x C    27.7169  -14.1734
            17  N1y N    31.3527  -13.4494
            18  N1b N    28.9075  -18.4430
            19  C1b C    30.1075  -19.1353
            20  C8y C    31.3249  -18.4320
            21  C1x C    31.3527  -12.0494
            22  C1y C    32.6842  -13.8820
            23  C1x C    33.5071  -12.7494
            24  C1x C    32.6842  -11.6168
            25  C8x C    32.5018  -19.1111
            26  C8y C    33.7140  -18.4108
            27  C8y C    33.7137  -17.0108
            28  C8x C    32.5368  -16.3317
            29  C8x C    31.3245  -17.0320
            30  O2a O    34.9459  -16.2987
            31  C1a C    36.1514  -16.9942
            32  X   Cl   34.9456  -19.1217
            33  C1b C    33.1110  -15.1952
            34  O1a O    34.5110  -15.1952
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   14  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   17  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   21  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   20  29 1
            33   27  30 1
            34   30  31 1
            35   26  32 1
            36   22  33 1 #Up
            37   33  34 1


entry: D03218
name: --- - Axitinib (USAN)
formula: C22H18N4OS
activity: Antineoplastic, inhibitor of VEGF/PDGF tyrosine kinases
kcf:
ATOM        28
            1   C8y C    24.4171  -16.0231
            2   C8x C    24.4171  -17.4283
            3   C8x C    25.6340  -18.1309
            4   C8y C    26.8510  -17.4283
            5   C8y C    26.8510  -16.0231
            6   C8x C    25.6340  -15.3205
            7   C8y C    28.1874  -17.8625
            8   N5x N    29.0134  -16.7257
            9   N4x N    28.1874  -15.5889
            10  S2a S    23.2002  -15.3205
            11  C8y C    22.0003  -16.0134
            12  C8y C    20.8085  -15.3254
            13  C8x C    19.5916  -16.0281
            14  C8x C    19.5917  -17.4333
            15  C8x C    20.7834  -18.1212
            16  C8x C    22.0003  -17.4186
            17  C5a C    20.8084  -13.9155
            18  N1b N    19.6105  -13.2238
            19  O5a O    22.0443  -13.2016
            20  C1a C    18.4201  -13.9112
            21  C2b C    28.1874  -19.2625
            22  C2b C    29.4111  -19.9692
            23  C8y C    30.6235  -19.2695
            24  N5x N    31.8023  -19.9503
            25  C8x C    33.0148  -19.2505
            26  C8x C    33.0150  -17.8505
            27  C8x C    31.8362  -17.1697
            28  C8x C    30.6237  -17.8695
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    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23    7  21 1
            24   21  22 2
            25   22  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


entry: D03219
name: --- - Axomadol (USAN)
formula: C16H25NO3
activity: Treatment of pain, central analgesic
kcf:
ATOM        20
            1   C1z C    17.2955  -18.0581
            2   C8y C    18.5065  -18.7659
            3   C1y C    17.3014  -16.6658
            4   C1x C    16.0788  -18.7601
            5   O1a O    17.3014  -19.4562
            6   C8x C    19.7174  -18.0698
            7   C8x C    18.5007  -20.1699
            8   C1x C    16.0845  -15.9638
            9   C1b C    18.5122  -15.9638
            10  C1y C    14.8736  -18.0639
            11  C8y C    20.9225  -18.7718
            12  C8x C    19.7115  -20.8719
            13  C1x C    14.8678  -16.6658
            14  N1c N    18.5122  -14.5657
            15  C8x C    20.9284  -20.1759
            16  O2a O    22.1394  -18.0698
            17  C1a C    19.7232  -13.8636
            18  C1a C    17.3014  -13.8636
            19  C1a C    23.3503  -18.7718
            20  O1a O    13.6394  -18.7801
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1
            21   10  20 1 #Down


entry: D03220
name: --- - Becatecarin (USAN)
formula: C33H34Cl2N4O7
activity: Antineoplastic [rebeccamycin analogue]
kcf:
ATOM        46
            1   C1y C    18.1300  -20.3700
            2   C1y C    16.9400  -21.0700
            3   O2x O    18.1300  -19.1100
            4   C1y C    15.8200  -20.3700
            5   C1y C    16.9400  -18.4100
            6   C1y C    15.8200  -19.1100
            7   O1a O    14.7000  -21.0700
            8   C1b C    16.9400  -17.0100
            9   O2a O    14.6300  -18.3400
            10  O1a O    16.9400  -22.4700
            11  O1a O    15.7500  -16.3100
            12  C1a C    13.3700  -18.9700
            13  N4y N    19.4600  -21.0700
            14  C8y C    20.5100  -18.7600
            15  C8y C    20.5100  -20.1600
            16  C8y C    21.7000  -20.8600
            17  C8y C    22.9600  -20.1600
            18  C8y C    22.9600  -18.7600
            19  C8y C    21.7000  -18.0600
            20  C8y C    21.4200  -16.5200
            21  C8y C    20.0200  -16.5200
            22  N4x N    19.4600  -17.8500
            23  C8y C    20.0200  -22.4000
            24  C8y C    21.4200  -22.4000
            25  C5x C    24.2900  -20.5800
            26  N1y N    25.0600  -19.4600
            27  C5x C    24.2900  -18.3400
            28  C8x C    22.1200  -15.3300
            29  C8x C    21.4200  -14.1400
            30  C8x C    20.0200  -14.1400
            31  C8y C    19.3200  -15.3300
            32  C8y C    19.3200  -23.5900
            33  C8x C    20.0200  -24.7800
            34  C8x C    21.4200  -24.7800
            35  C8x C    22.1200  -23.5900
            36  X   Cl   17.9200  -15.3300
            37  X   Cl   17.9200  -23.5900
            38  C1b C    26.4600  -19.4600
            39  C1b C    27.1600  -20.6500
            40  N1c N    28.5600  -20.6500
            41  C1b C    29.2600  -21.8400
            42  C1b C    29.2600  -19.4600
            43  C1a C    30.6600  -19.4600
            44  C1a C    30.6600  -21.8400
            45  O5x O    24.7100  -17.0100
            46  O5x O    24.7100  -21.9100
BOND        52
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   8 1 #Up
            7     6   9 1 #Down
            8     5   6 1
            9     2  10 1 #Down
            10    4   7 1 #Up
            11    8  11 1
            12    9  12 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   14  22 1
            23   15  13 1
            24   13  23 1
            25   23  24 1
            26   16  24 1
            27   17  25 1
            28   25  26 1
            29   26  27 1
            30   18  27 1
            31   20  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   21  31 2
            36   23  32 2
            37   32  33 1
            38   33  34 2
            39   34  35 1
            40   24  35 2
            41   31  36 1
            42   32  37 1
            43   26  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   40  42 1
            48   42  43 1
            49   41  44 1
            50   27  45 2
            51   25  46 2
            52    1  13 1 #Up


entry: D03221
name: --- - Befetupitant (USAN)
formula: C29H29F6N3O2
activity: Treatment of depression
kcf:
ATOM        40
            1   C8y C    15.5400  -16.3100
            2   C8x C    15.5400  -17.7100
            3   C8y C    16.7524  -18.4100
            4   C8y C    17.9649  -17.7100
            5   C8x C    17.9649  -16.3100
            6   N5x N    16.7524  -15.6100
            7   C8y C    16.7524  -20.6498
            8   C8y C    15.5232  -21.3597
            9   C8x C    15.5234  -22.7597
            10  C8x C    16.7359  -23.4596
            11  C8x C    17.9651  -22.7497
            12  C8x C    17.9649  -21.3497
            13  N1y N    14.3276  -15.6100
            14  C1x C    14.3276  -14.2102
            15  C1x C    13.1151  -13.5102
            16  O2x O    11.9027  -14.2102
            17  C1x C    11.9027  -15.6100
            18  C1x C    13.1151  -16.3100
            19  C1a C    14.3192  -20.6646
            20  N1c N    19.1960  -18.4210
            21  C5a C    20.4012  -17.7253
            22  C1a C    19.1957  -19.8099
            23  C1d C    21.5835  -18.4081
            24  O5a O    20.4012  -16.3253
            25  C8y C    22.7775  -17.7188
            26  C8x C    23.9654  -18.4048
            27  C8y C    25.1779  -17.7049
            28  C8x C    25.1780  -16.3049
            29  C8y C    23.9901  -15.6189
            30  C8x C    22.7776  -16.3188
            31  C1a C    20.3711  -19.1081
            32  C1a C    22.7960  -19.1081
            33  C1d C    23.9901  -14.2101
            34  C1d C    26.4090  -18.4159
            35  X   F    27.6214  -19.1159
            36  X   F    25.7068  -19.6320
            37  X   F    27.1068  -17.2074
            38  X   F    23.9901  -12.8101
            39  X   F    22.6100  -14.2101
            40  X   F    25.4100  -14.2101
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1


entry: D03222
name: --- - Belatacept (USAN)
formula: C3508H5440N922O1096S32
activity:
Prevention of allograft rejection in recipients of solid organ transplants; Prevention of graft-vs.-host disease following bone marrow transplantation; Treatment of autoimmune diseases and conditions such as rheumatoid arthritis


entry: D03225
name: --- - Belotecan hydrochloride (USAN)
formula: C25H27N3O4. HCl
activity: Antineoplastic [DNA topoisomerase I inhibitor]
kcf:
ATOM        33
            1   C8x C    19.6901  -18.4227
            2   C8x C    19.6901  -19.8238
            3   C8x C    20.9035  -20.5243
            4   C8y C    22.1169  -19.8238
            5   C8y C    22.1169  -18.4227
            6   C8x C    20.9035  -17.7221
            7   N5x N    23.3302  -20.5243
            8   C8y C    24.5435  -19.8238
            9   C8y C    24.5435  -18.4227
            10  C8y C    23.3302  -17.7221
            11  C8y C    25.8760  -20.2567
            12  N4y N    26.6996  -19.1232
            13  C1x C    25.8760  -17.9898
            14  C1b C    23.3302  -16.3211
            15  C8y C    28.0996  -19.1232
            16  C8y C    28.7861  -20.3130
            17  C1x C    30.1699  -20.3132
            18  C8y C    28.0875  -21.5224
            19  C8x C    26.6704  -21.5224
            20  O5x O    28.7978  -17.9140
            21  O7x O    30.8641  -21.5158
            22  C7x C    30.1764  -22.7061
            23  C1z C    28.7702  -22.7059
            24  O7x O    30.8634  -23.8963
            25  C1b C    27.3702  -22.7053
            26  C1a C    26.6805  -23.8985
            27  O1a O    28.7702  -24.1059
            28  C1b C    24.5321  -15.6270
            29  N1b N    25.7132  -16.3087
            30  C1c C    26.9075  -15.6188
            31  C1a C    28.0956  -16.3046
            32  C1a C    26.9074  -14.2103
            33  X   Cl   33.9500  -21.5600
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21   18  19 1
            22   19  11 2
            23   15  20 2
            24   17  21 1
            25   21  22 1
            26   22  23 1
            27   23  18 1
            28   22  24 2
            29   23  25 1 #Down
            30   25  26 1
            31   23  27 1 #Up
            32   14  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   30  32 1


entry: D03226
name: --- - Lactose (JP15) - Lactose monohydrate (NF) - Lactose (TN)
formula: C12H22O11. H2O
activity: Pharmaceutic aid [tablet and capsule diluent]
remark: Therapeutic category: 7111
kcf:
ATOM        24
            1   C1y C    35.7700  -17.2200
            2   C1y C    35.7700  -15.8200
            3   O2a O    34.5100  -17.9200
            4   C1y C    36.9600  -17.9200
            5   O2x O    36.9600  -15.1200
            6   C1b C    34.5100  -15.1200
            7   C1y C    33.3200  -18.6200
            8   C1y C    38.1500  -17.2200
            9   O1a O    36.9600  -19.3200
            10  C1y C    38.1500  -15.8200
            11  O1a O    33.4600  -16.0300
            12  O2x O    32.1300  -17.9200
            13  C1y C    33.3200  -20.0200
            14  O1a O    39.4100  -17.9200
            15  O1a O    39.4100  -15.1200
            16  C1y C    30.8700  -18.6200
            17  C1y C    32.1300  -20.7200
            18  O1a O    34.5100  -20.7200
            19  C1y C    30.8700  -20.0200
            20  C1b C    29.6800  -17.9200
            21  O1a O    32.1300  -22.1200
            22  O1a O    29.6800  -20.7200
            23  O1a O    28.6300  -18.8300
            24  O0  O    44.6600  -17.9900
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: D03227
name: --- - Bemotrizinol (USAN) - Tinosorb S (TN)
formula: C38H49N3O5
activity: UVA absorber [intended for use as a topicl sunscreen]
kcf:
ATOM        46
            1   N5x N    15.8900  -20.3700
            2   C8y C    15.8900  -21.7700
            3   N5x N    17.1024  -22.4700
            4   C8y C    18.3149  -21.7700
            5   N5x N    18.3149  -20.3700
            6   C8y C    17.1024  -19.6700
            7   C8y C    17.1024  -18.2702
            8   C8x C    18.2980  -17.5797
            9   C8x C    18.2978  -16.1797
            10  C8y C    17.0853  -15.4799
            11  C8x C    15.8898  -16.1703
            12  C8y C    15.8899  -17.5703
            13  C8y C    19.5460  -22.4810
            14  C8y C    19.5457  -23.8699
            15  C8x C    20.7580  -24.5702
            16  C8y C    21.9706  -23.8705
            17  C8x C    21.9709  -22.4816
            18  C8x C    20.7586  -21.7813
            19  C8y C    14.6776  -22.4700
            20  C8x C    13.4821  -21.7796
            21  C8x C    12.2696  -22.4795
            22  C8y C    12.2694  -23.8795
            23  C8x C    13.4649  -24.5699
            24  C8x C    14.6774  -23.8700
            25  O2a O    17.0852  -14.0700
            26  O1a O    14.6778  -18.2703
            27  O2a O    11.0466  -24.5854
            28  C1a C     9.8377  -23.8874
            29  O1a O    18.3213  -24.5765
            30  O2a O    23.1897  -24.5747
            31  C1b C    24.3894  -23.8823
            32  C1c C    25.5743  -24.5667
            33  C1b C    26.7671  -23.8782
            34  C1b C    27.9555  -24.5646
            35  C1b C    29.1465  -23.8771
            36  C1a C    30.3358  -24.5641
            37  C1b C    25.5742  -25.9698
            38  C1a C    26.7684  -26.6596
            39  C1b C    15.8688  -13.3678
            40  C1c C    14.6715  -14.0594
            41  C1b C    13.4850  -13.3745
            42  C1b C    12.2934  -14.0628
            43  C1b C    11.1040  -13.3762
            44  C1a C     9.9139  -14.0636
            45  C1b C    14.6715  -15.4697
            46  C1a C    13.4805  -16.1576
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   10  25 1
            29   12  26 1
            30   22  27 1
            31   27  28 1
            32   14  29 1
            33   16  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  37 1
            41   37  38 1
            42   25  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   40  45 1
            49   45  46 1


entry: D03229
name: --- - Bleomycin hydrochloride (JP15) - Bleo (TN) - BLM
formula: C50H71N16O21S2R. xHCl
remark: Therapeutic category: 4234
comment: Mixture of basic sytotoxic glycopeptide, hydrochloride salt of Bleomycin [CPD:C15773]
kcf:
ATOM        91
            1   C1c C    34.9581  -21.1119
            2   C5a C    36.1467  -20.4127
            3   N1b N    37.3352  -21.1119
            4   C1c C    34.9581  -22.5102
            5   O1a O    33.7695  -23.2093
            6   C1a C    36.1467  -23.2093
            7   O5a O    36.1467  -19.0144
            8   C1b C    38.5238  -20.4127
            9   C1c C    26.7081  -23.7687
            10  C5a C    27.8966  -23.0695
            11  N1b N    29.0152  -23.7687
            12  O5a O    27.8966  -21.6712
            13  C1c C    30.2038  -23.0695
            14  C1c C    30.2038  -21.1119
            15  C1c C    31.3925  -20.4127
            16  O1a O    29.0152  -20.4127
            17  C5a C    32.5810  -21.1119
            18  N1b N    33.7695  -20.4127
            19  O5a O    32.5810  -22.5102
            20  C1a C    31.3925  -19.0144
            21  C1a C    31.3925  -23.7687
            22  N5x N    21.8839  -19.5738
            23  C8y C    21.8839  -20.9721
            24  C8y C    23.0725  -21.6712
            25  C8y C    24.3310  -20.9721
            26  N5x N    24.3310  -19.5738
            27  C8y C    23.0725  -18.8746
            28  C1c C    23.0725  -17.4763
            29  N1a N    20.6954  -21.6712
            30  C5a C    25.5195  -21.6712
            31  N1b N    24.2611  -16.7770
            32  C1b C    25.4496  -17.4763
            33  C1c C    26.6381  -16.7770
            34  C5a C    27.8267  -17.4763
            35  N1a N    26.6381  -15.3787
            36  N1a N    29.0152  -16.7770
            37  O5a O    27.8267  -18.8746
            38  O5a O    26.7081  -20.9721
            39  N1b N    25.5195  -23.0695
            40  C1a C    23.0725  -23.0695
            41  C1b C    21.8839  -16.7770
            42  C5a C    20.6954  -17.4763
            43  N1a N    19.5068  -16.7770
            44  O5a O    20.6954  -18.8746
            45  C1b C    39.7123  -21.1119
            46  C8y C    39.7123  -22.5102
            47  S2x S    38.5937  -23.3492
            48  C8x C    39.0132  -24.6775
            49  C8y C    40.4814  -24.6775
            50  N5x N    40.9010  -23.3492
            51  C1c C    26.7081  -25.1670
            52  O2a O    25.5195  -25.8662
            53  C1y C    24.2611  -25.2369
            54  O2x O    23.0725  -24.5377
            55  C1y C    21.8141  -25.2369
            56  C1y C    21.8141  -26.6352
            57  C1y C    23.0725  -27.3343
            58  C1y C    24.2611  -26.6352
            59  C1b C    20.6254  -24.5377
            60  O1a O    19.4369  -25.2369
            61  O1a O    20.6254  -27.3343
            62  O1a O    23.0725  -28.6627
            63  O2a O    25.4496  -27.3343
            64  C1y C    25.4496  -28.6627
            65  O2x O    24.2611  -29.3619
            66  C1y C    24.2611  -30.7603
            67  C1y C    25.4496  -31.4593
            68  C1y C    26.7081  -30.7603
            69  C1y C    26.7081  -29.3619
            70  C1b C    23.0725  -31.4593
            71  O1a O    25.4496  -32.8576
            72  O7a O    28.1063  -31.4593
            73  O1a O    27.8966  -28.6627
            74  C8y C    27.8966  -25.8662
            75  N5x N    27.8966  -27.2644
            76  C8x C    29.1551  -27.6839
            77  N4x N    29.9941  -26.5653
            78  C8x C    29.1551  -25.4467
            79  S2x S    40.3561  -27.0195
            80  C8y C    41.1806  -25.8885
            81  C8x C    41.1778  -28.1509
            82  C8y C    42.5079  -27.7190
            83  N5x N    42.5081  -26.3208
            84  C5a C    43.7186  -28.4185
            85  R   R    44.9297  -27.7195
            86  O5a O    43.7188  -29.8511
            87  C7a C    29.5327  -30.7701
            88  N1a N    30.7128  -31.4643
            89  O7a O    29.5445  -29.3625
            90  O1a O    21.8559  -30.7701
            91  X   Cl   38.5700  -16.8700
BOND        95
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   52  51 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1


entry: D03230
activity: Antidiabetic
remark: Therapeutic category: 2492
comment: insulin receptor [BR:hsa04000(INSR)] [EC:2.7.10.1]
name:
--- 
- Insulin human (genetical recombination) (JP15)
- Insulin human (biosynthesis) (JAN)
- Insulin human (synthesis) (JAN)
- Insulin human (USP)
- Humulin (TN)


entry: D03233
name: --- - Acitazanolast hydrate (JAN) - Zepelin (TN)
formula: C9H7N5O3. H2O
remark: Therapeutic category: 1319
kcf:
ATOM        18
            1   C8x C    23.1800  -16.6533
            2   C8y C    23.1800  -18.0578
            3   C8x C    24.3963  -18.7601
            4   C8y C    25.6127  -18.0578
            5   C8x C    25.6127  -16.6533
            6   C8x C    24.3963  -15.9510
            7   C8y C    21.9637  -18.7601
            8   N1b N    26.8542  -18.7601
            9   C5a C    28.0706  -18.0578
            10  C6a C    29.2870  -18.7601
            11  O6a O    30.5033  -18.0578
            12  O5a O    28.0706  -16.6535
            13  O6a O    29.2870  -20.1646
            14  N5x N    20.6269  -18.3434
            15  N5x N    19.8182  -19.4862
            16  N5x N    20.6551  -20.6085
            17  N4x N    21.9811  -20.1593
            18  O0  O    34.9780  -18.0578
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   10  13 2
            14    7  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    7  17 1


entry: D03234
name: --- - Sodium risedronate hydrate (JAN) - Actonel (TN)
formula: (C7H10NO7P2. Na)2. 5H2O
remark: Therapeutic category: 3999
comment: bone resorption inhibitor
kcf:
ATOM        41
            1   C1d C     3.5991   -4.1186
            2   C1b C     3.5957   -4.9393
            3   P1b P     4.6612   -4.1186
            4   P1b P     2.6164   -4.1186
            5   O1a O     3.6026   -3.3393
            6   C8y C     4.0026   -5.6531
            7   O1c O     4.6578   -4.8980
            8   O1c O     5.4405   -4.1186
            9   O3b O     4.6578   -3.3393
            10  O1c O     2.6129   -4.8980
            11  O3b O     2.6129   -3.3393
            12  O0  O     1.8371   -4.1152 #-
            13  C8x C     4.7198   -5.2393
            14  C8x C     4.0026   -6.4773
            15  C8x C     5.4336   -5.6531
            16  N5x N     4.7198   -6.8876
            17  C8x C     5.4336   -6.4773
            18  Z   Na    6.9474   -4.8186 #+
            19  O0  O    10.3250   -4.8833
            20  C1d C     3.5991   -4.1186
            21  C1b C     3.5957   -4.9393
            22  P1b P     4.6612   -4.1186
            23  P1b P     2.6164   -4.1186
            24  O1a O     3.6026   -3.3393
            25  C8y C     4.0026   -5.6531
            26  O1c O     4.6578   -4.8980
            27  O1c O     5.4405   -4.1186
            28  O3b O     4.6578   -3.3393
            29  O1c O     2.6129   -4.8980
            30  O3b O     2.6129   -3.3393
            31  O0  O     1.8371   -4.1152 #-
            32  C8x C     4.7198   -5.2393
            33  C8x C     4.0026   -6.4773
            34  C8x C     5.4336   -5.6531
            35  N5x N     4.7198   -6.8876
            36  C8x C     5.4336   -6.4773
            37  Z   Na    6.9474   -4.8186 #+
            38  O0  O    10.3250   -4.8833
            39  O0  O    10.3250   -4.8833
            40  O0  O    10.3250   -4.8833
            41  O0  O    10.3250   -4.8833
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    4  12 1
            12    6  13 2
            13    6  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   20  21 1
            18   20  22 1
            19   20  23 1
            20   20  24 1
            21   21  25 1
            22   22  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 2
            27   23  31 1
            28   25  32 2
            29   25  33 1
            30   32  34 1
            31   33  35 2
            32   34  36 2
            33   35  36 1
            34   16  17 1


entry: D03239
name: --- - Ladostigil tartrate (USAN)
formula: (C16H20N2O2)2. C4H6O6
remark: Therapeutic category: 1169
activity:
Treatment of Alzheimer's disease [an inhibitor of monoamine oxidase (MAO-A and B), an acetylcholinesterase inhibitor, and a neuroprotectant]

kcf:
ATOM        50
            1   C8y C    30.9546  -18.4469
            2   C8y C    30.9546  -17.0439
            3   C8x C    29.7396  -16.3424
            4   C8x C    28.5244  -17.0439
            5   C8y C    28.5244  -18.4469
            6   C8x C    29.7396  -19.1485
            7   C1y C    32.2890  -18.8805
            8   C1x C    33.1137  -17.7454
            9   C1x C    32.2890  -16.6103
            10  N1b N    32.2875  -20.2709
            11  C1b C    33.5019  -20.9738
            12  C3b C    34.7019  -20.2826
            13  C3a C    35.8654  -19.5694
            14  O7a O    27.3225  -19.1411
            15  C7a C    26.0998  -18.4351
            16  N1c N    24.8744  -19.1421
            17  O7a O    26.1001  -17.0706
            18  C1b C    23.6512  -18.4349
            19  C1a C    22.4253  -19.1413
            20  C1a C    24.8744  -20.5683
            21  O6a O    40.6074  -18.9595
            22  C6a C    41.8193  -18.2599
            23  C1c C    43.0310  -18.9595
            24  C1c C    44.2429  -18.2599
            25  C6a C    45.4547  -18.9595
            26  O6a O    46.6664  -18.2599
            27  O6a O    45.4547  -20.3588
            28  O6a O    41.8193  -16.8607
            29  O1a O    44.2429  -16.8607
            30  O1a O    43.0310  -20.3588
            31  C8y C    30.9546  -18.4469
            32  C8y C    30.9546  -17.0439
            33  C8x C    29.7396  -16.3424
            34  C8x C    28.5244  -17.0439
            35  C8y C    28.5244  -18.4469
            36  C8x C    29.7396  -19.1485
            37  O7a O    27.3225  -19.1411
            38  C7a C    26.0998  -18.4351
            39  N1c N    24.8744  -19.1421
            40  C1b C    23.6512  -18.4349
            41  C1a C    22.4253  -19.1413
            42  C1a C    24.8744  -20.5683
            43  O7a O    26.1001  -17.0706
            44  C1x C    32.2890  -16.6103
            45  C1x C    33.1137  -17.7454
            46  C1y C    32.2890  -18.8805
            47  N1b N    32.2875  -20.2709
            48  C1b C    33.5019  -20.9738
            49  C3b C    34.7019  -20.2826
            50  C3a C    35.8654  -19.5694
BOND        51
            1    21  22 1
            2    22  23 1
            3    23  24 1
            4    24  25 1
            5    25  26 1
            6    25  27 2
            7    22  28 2
            8    24  29 1 #Up
            9    23  30 1 #Up
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    1   7 1
            17    7   8 1
            18    8   9 1
            19    2   9 1
            20    7  10 1 #Up
            21   10  11 1
            22   11  12 1
            23   12  13 3
            24    5  14 1
            25   14  15 1
            26   15  16 1
            27   15  17 2
            28   16  18 1
            29   18  19 1
            30   16  20 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   35  36 2
            36   31  36 1
            37   31  46 1
            38   46  45 1
            39   45  44 1
            40   32  44 1
            41   46  47 1 #Up
            42   47  48 1
            43   48  49 1
            44   49  50 3
            45   35  37 1
            46   37  38 1
            47   38  39 1
            48   38  43 2
            49   39  40 1
            50   40  41 1
            51   39  42 1


entry: D03241
name: --- - Nitecapone
formula: C12H11NO6
remark: Therapeutic category: 2329
kcf:
ATOM        19
            1   C8y C    24.3202  -18.4234
            2   C8x C    25.5093  -17.7367
            3   C2b C    23.1199  -17.7367
            4   C8x C    24.3146  -19.8144
            5   C8y C    26.7153  -18.4234
            6   C2c C    21.9193  -18.4177
            7   C8y C    25.5093  -20.5127
            8   C8y C    26.7153  -19.8144
            9   N2b N    27.9158  -17.7367 #+
            10  C5a C    20.7247  -17.7308
            11  C5a C    21.9193  -19.7970
            12  O1a O    25.5265  -21.8978
            13  O1a O    27.9216  -20.5069
            14  O3a O    27.9216  -16.3457
            15  O0  O    29.1162  -18.4177 #-
            16  C1a C    19.5244  -18.4119
            17  O5a O    20.7305  -16.3400
            18  C1a C    20.6942  -20.5042
            19  O5a O    23.1303  -20.4962
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17    7   8 1
            18   11  18 1
            19   11  19 2


entry: D03243
name: --- - Sodium borate (JP15/NF) - Sodium borate (TN)
formula: B4O7. 10H2O. 2Na
activity: Pharmaceutic aid [alkalizing agent]
remark: Therapeutic category: 1314
kcf:
ATOM        23
            1   O0  O    19.0400  -16.9400
            2   Z   B    20.2524  -16.2400
            3   O2a O    21.4649  -16.9400
            4   Z   B    22.6773  -16.2400
            5   O2a O    23.8897  -16.9400
            6   Z   B    25.1022  -16.2400
            7   O2a O    26.3146  -16.9400
            8   Z   B    27.5270  -16.2400
            9   O0  O    28.7395  -16.9400
            10  O0  O    25.1022  -14.8403 #-
            11  O0  O    22.6773  -14.8400 #-
            12  Z   Na   22.5400  -12.9500 #+
            13  Z   Na   25.0344  -12.9161 #+
            14  O0  O    35.0700  -15.6800
            15  O0  O    35.0700  -15.6800
            16  O0  O    35.0700  -15.6800
            17  O0  O    35.0700  -15.6800
            18  O0  O    35.0700  -15.6800
            19  O0  O    35.0700  -15.6800
            20  O0  O    35.0700  -15.6800
            21  O0  O    35.0700  -15.6800
            22  O0  O    35.0700  -15.6800
            23  O0  O    35.0700  -15.6800
BOND        10
            1     1   2 2
            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 2
            9     6  10 1
            10    4  11 1


entry: D03246
name: --- - Mecobalamin (JP15/USAN) - Adestolmin (TN)
formula: C62H88N13O14P. Co. CH3
activity: Vitamin [hematopoietic]
remark: Therapeutic category: 3136
kcf:
ATOM        92
            1   N2x N     3.4519  -10.0843
            2   N2x N     3.3069  -11.6708 #-
            3   N2x N     5.1468  -10.1134
            4   N2x N     5.1280  -11.7404
            5   N5x N     5.1246  -16.2379
            6   C1z C     2.6838  -10.2149
            7   C2y C     3.5853   -9.3237
            8   C1y C     2.6838  -11.6464
            9   C2y C     3.5819  -12.5259
            10  C2y C     4.9886   -9.3492
            11  C2y C     5.9260  -10.1894
            12  C2y C     4.9920  -12.5011
            13  C2y C     5.9114  -11.6353
            14  C8y C     5.8534  -16.4721
            15  C8x C     4.6818  -16.8694
            16  C1z C     2.3232   -9.5074
            17  C1a C     1.9148  -10.4201
            18  C1y C     2.8855   -8.9596
            19  C2y C     4.2845   -9.0605
            20  C1y C     2.3232  -12.3463
            21  C1z C     2.8855  -12.8906
            22  C2y C     4.2845  -12.8002
            23  C1z C     5.6704   -8.9630
            24  C1y C     6.2431   -9.4750
            25  C2x C     6.2217  -10.9107
            26  C1y C     5.6773  -12.8803
            27  C1z C     6.2507  -12.3463
            28  C8y C     5.8569  -17.2362
            29  C8x C     6.5243  -16.0935
            30  N4y N     5.1246  -17.4780
            31  C1b C     1.5438   -9.4998
            32  C1a C     2.1097   -8.7544
            33  C1b C     2.9042   -8.1845
            34  C1a C     4.2810   -8.2633
            35  C1b C     1.4720  -12.3429
            36  C1b C     2.8820  -13.6658
            37  C1a C     3.6239  -13.0890
            38  C1a C     4.2810  -13.5905
            39  C1b C     5.6669   -8.1734
            40  C1b C     7.0182   -9.4674
            41  C1b C     5.7526  -13.6589
            42  C1a C     6.9969  -12.1397
            43  C1a C     6.5353  -13.0779
            44  C8x C     6.5243  -17.6300
            45  C8y C     7.1959  -16.4721
            46  C1y C     2.3985  -19.4263
            47  C5a C     1.1583   -8.8255
            48  C1b C     2.2292   -7.7872
            49  C5a C     1.1901  -13.0710
            50  C1b C     2.1967  -14.0665
            51  C5a C     6.3295   -7.7768
            52  C1b C     7.4079   -8.7897
            53  C1b C     6.4636  -13.9795
            54  C8y C     7.1959  -17.2362
            55  C1a C     7.8556  -16.0970
            56  C1y C     2.1635  -18.6982
            57  O2x O     1.7310  -19.8050
            58  N1a N     0.3824   -8.8221
            59  O5a O     1.1333   -7.9756
            60  C5a C     2.2326   -7.0122
            61  N1a N     0.4260  -13.1898
            62  O5a O     1.6806  -13.6624
            63  C5a C     2.1891  -14.8486
            64  N1a N     6.3295   -7.0066
            65  O5a O     7.0113   -8.1699
            66  C5a C     8.1831   -8.7862
            67  C5a C     6.5430  -14.7553
            68  C1a C     7.8556  -17.6300
            69  C1y C     1.4036  -18.6829
            70  O1a O     2.6257  -18.0735
            71  C1y C     1.1583  -19.4075
            72  N1a N     1.5652   -6.6129
            73  O5a O     2.9180   -6.6276
            74  N1b N     1.5072  -15.2348
            75  O5a O     2.8640  -15.2458
            76  N1a N     8.5845   -8.1043
            77  O5a O     8.5914   -9.4640
            78  N1a N     5.9004  -15.2065
            79  O5a O     7.2566  -15.0801
            80  O2b O     0.9517  -18.0556
            81  C1b C     0.3755  -19.6750
            82  C1b C     1.5149  -16.0389
            83  P1b P     0.0936  -17.6770
            84  O1a O     0.2636  -20.2022
            85  C1c C     0.8156  -16.4542
            86  O2b O     0.8156  -17.2583
            87  O0  O    -0.6200  -17.2583 #-
            88  O3b O    -0.4866  -18.2615
            89  C1a C     0.1151  -16.0466
            90  C1a C     4.9500   -8.5500
            91  Z   Co    4.0167  -10.9292 #3+
            92  C1a C     7.7708  -10.8458 #-
BOND        97
            1     1   6 1
            2     1   7 2
            3     2   8 1
            4     2   9 1
            5     3  10 1
            6     3  11 2
            7     4  12 2
            8     4  13 1
            9     5  14 1
            10    5  15 2
            11    6  16 1
            12    6  17 1 #Down
            13    7  18 1
            14    7  19 1
            15    8  20 1
            16    9  21 1
            17    9  22 2
            18   10  23 1
            19   11  24 1
            20   11  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 2
            24   14  29 1
            25   15  30 1
            26   16  31 1 #Up
            27   16  32 1 #Down
            28   18  33 1 #Down
            29   19  34 1
            30   20  35 1 #Up
            31   21  36 1 #Down
            32   21  37 1 #Up
            33   22  38 1
            34   23  39 1 #Up
            35   24  40 1 #Down
            36   26  41 1 #Down
            37   27  42 1
            38   27  43 1
            39   28  44 1
            40   29  45 2
            41   30  46 1
            42   31  47 1
            43   33  48 1
            44   35  49 1
            45   36  50 1
            46   39  51 1
            47   40  52 1
            48   41  53 1
            49   44  54 2
            50   45  55 1
            51   46  56 1
            52   46  57 1 #Up
            53   47  58 1
            54   47  59 2
            55   48  60 1
            56   49  61 1
            57   49  62 2
            58   50  63 1
            59   51  64 1
            60   51  65 2
            61   52  66 1
            62   53  67 1
            63   54  68 1
            64   56  69 1
            65   56  70 1
            66   71  57 1 #Up
            67   60  72 1
            68   60  73 2
            69   63  74 1
            70   63  75 2
            71   66  76 1
            72   66  77 2
            73   67  78 1
            74   67  79 2
            75   69  80 1
            76   71  81 1
            77   74  82 1
            78   80  83 1
            79   81  84 1
            80   82  85 1
            81   83  86 1
            82   83  87 1
            83   83  88 2
            84   85  89 1
            85    6   8 1
            86   10  19 2
            87   12  22 1
            88   13  25 2
            89   16  18 1
            90   20  21 1
            91   23  24 1
            92   26  27 1
            93   28  30 1
            94   45  54 1
            95   69  71 1
            96   85  86 1
            97   23  90 1 #Down


