# drugs

entry: D03791
name: --- - Dichlorvos (USAN) - Atgard (TN)
formula: C4H7Cl2O4P
activity: Anthelmintic
remark: Same as: C14430
kcf:
ATOM        11
            1   O2b O    27.8790  -14.8712
            2   P1b P    27.8478  -16.2326
            3   O2b O    29.1266  -16.2326
            4   O2b O    27.8478  -17.7044
            5   O3b O    26.2438  -16.2326
            6   C1a C    29.1212  -18.4321
            7   C2c C    31.2266  -15.0202
            8   C2b C    29.8266  -15.0202
            9   X   Cl   31.9122  -13.8331
            10  X   Cl   31.9380  -16.2519
            11  C1a C    26.6551  -14.1272
BOND        10
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1


entry: D03792
name: --- - Dicirenone (USAN)
formula: C26H36O5
activity: Hypotensive; Aldosterone antagonist
kcf:
ATOM        31
            1   C1y C    28.7595  -15.8140
            2   C1y C    27.4999  -15.1142
            3   C1y C    29.9492  -15.1142
            4   C1y C    28.7595  -17.1435
            5   C1z C    26.3103  -15.8140
            6   C1x C    27.4999  -13.7146
            7   C1z C    29.9492  -13.7146
            8   C1x C    27.5699  -17.8433
            9   C2y C    26.3103  -17.2135
            10  C1x C    25.1207  -15.1142
            11  C1a C    26.3103  -14.4144
            12  C1x C    28.6895  -13.0848
            13  C1a C    29.8793  -12.3150
            14  C2x C    25.1907  -17.9133
            15  C1x C    23.9311  -15.8140
            16  C5x C    23.9311  -17.2135
            17  O5x O    22.7413  -17.9133
            18  C7a C    29.9492  -17.8433
            19  O7a O    31.2088  -17.1435
            20  O7a O    29.9492  -19.3130
            21  C1c C    32.4684  -17.8433
            22  C1a C    33.6581  -17.1435
            23  C1a C    32.4684  -19.2430
            24  C1x C    31.2788  -15.5341
            25  C1x C    32.1186  -14.4144
            26  C1z C    31.2788  -13.2948
            27  O7x O    32.6752  -13.2892
            28  C7x C    33.0944  -11.9538
            29  C1x C    31.9515  -11.1551
            30  C1x C    30.8150  -11.9718
            31  O7x O    34.4191  -11.5025
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 2
            17    7  12 1
            18    8   9 1
            19   15  16 1
            20    4  18 1 #Down
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   21  23 1
            26    3  24 1
            27   24  25 1
            28   25  26 1
            29    7  26 1
            30   26  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1 #Down
            35   28  31 2


entry: D03793
name: --- - Ilomastat (USAN)
formula: C20H28N4O4
activity:
Treatment of corneal ulcers, inflammatory conditions, and cancers [matrix metalloproteinase inhibitor]

kcf:
ATOM        28
            1   C1b C    33.2500  -18.2700
            2   C5a C    32.1300  -17.6400
            3   N1b N    30.9400  -18.2700
            4   O5a O    32.1300  -16.3100
            5   O1b O    29.8200  -17.6400
            6   C1c C    34.4545  -17.5565
            7   C5a C    35.6693  -18.2399
            8   C1b C    34.4389  -16.1700
            9   C1c C    35.6442  -15.4559
            10  C1a C    36.8595  -16.1395
            11  C1a C    35.6284  -14.0700
            12  N1b N    36.8827  -17.5208
            13  O5a O    35.6848  -19.6699
            14  C1c C    38.0995  -18.2050
            15  C5a C    39.2915  -17.4984
            16  C1b C    38.0455  -19.5996
            17  C8y C    39.2920  -20.3008
            18  C8y C    39.4534  -21.6879
            19  C8y C    40.8225  -21.9631
            20  N4x N    41.5073  -20.7460
            21  C8x C    40.5614  -19.7186
            22  C8x C    38.5282  -22.7387
            23  C8x C    38.9756  -24.0653
            24  C8x C    40.3448  -24.3404
            25  C8x C    41.2699  -23.2897
            26  N1b N    40.4962  -18.1757
            27  O5a O    39.2754  -16.1000
            28  C1a C    41.7142  -17.4533
BOND        29
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     1   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   17  21 2
            22   18  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   19  25 2
            27   15  26 1
            28   15  27 2
            29   26  28 1


entry: D03794
name: --- - Diclazuril (USAN)
formula: C17H9Cl3N4O2
activity: Coccidiostat [for poultry]
kcf:
ATOM        26
            1   C8x C    26.1781  -15.0458
            2   C8y C    26.1781  -16.4455
            3   C8x C    27.3902  -17.1454
            4   C8x C    28.6025  -16.4455
            5   C8y C    28.6025  -15.0458
            6   C8x C    27.3902  -14.3460
            7   C8y C    31.0267  -16.4455
            8   C8y C    31.0267  -15.0458
            9   C1c C    29.8146  -14.3460
            10  C8x C    32.2390  -17.1454
            11  C8y C    33.4511  -16.4455
            12  C8x C    33.4511  -15.0458
            13  C8y C    32.2390  -14.3460
            14  C3b C    29.8146  -12.9463
            15  N3a N    29.8146  -11.5465
            16  X   Cl   24.9659  -17.1454
            17  X   Cl   29.7999  -17.1540
            18  X   Cl   32.2390  -12.9466
            19  N4y N    34.6722  -17.1505
            20  C8y C    34.6722  -18.5498
            21  N4x N    35.8846  -19.2498
            22  C8y C    37.0970  -18.5498
            23  C8x C    37.0970  -17.1505
            24  N5x N    35.8846  -16.4505
            25  O5x O    38.3118  -19.2512
            26  O5x O    33.4431  -19.2596
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 3
            17    2  16 1
            18    7  17 1
            19   13  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 2
            28   20  26 2


entry: D03795
name: --- - Marimastat (USAN)
formula: C15H29N3O5
activity: Antineoplastic [matrix metalloproteinase inhibitor]
kcf:
ATOM        23
            1   C1c C    31.5000  -17.6400
            2   C5a C    30.3800  -17.0100
            3   N1b N    29.1900  -17.6400
            4   O5a O    30.3800  -15.6800
            5   O1b O    28.0700  -17.0100
            6   C1c C    32.7600  -16.9400
            7   C5a C    33.9500  -17.6400
            8   C1b C    32.6900  -15.5400
            9   C1c C    33.9500  -14.8400
            10  C1a C    35.1400  -15.5400
            11  C1a C    33.9500  -13.4400
            12  N1b N    35.2100  -16.9400
            13  O5a O    33.9500  -19.1100
            14  C1c C    36.4000  -17.5700
            15  C5a C    37.5900  -16.8700
            16  N1b N    38.8500  -17.5700
            17  O5a O    37.5900  -15.4700
            18  C1a C    40.0400  -16.8700
            19  O1a O    31.4963  -19.0400
            20  C1d C    36.4000  -19.5300
            21  C1a C    37.8000  -19.5300
            22  C1a C    35.0000  -19.5300
            23  C1a C    36.4000  -20.9300
BOND        22
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     1   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18    1  19 1 #Down
            19   14  20 1 #Down
            20   20  21 1
            21   20  22 1
            22   20  23 1


entry: D03796
name: --- - Dicloralurea (USAN)
formula: C5H6Cl6N2O3
activity: Food additive [veterinary]
kcf:
ATOM        16
            1   C1d C    24.5398  -15.3238
            2   C1c C    25.7517  -14.6241
            3   N1b N    26.9637  -15.3238
            4   C5a C    28.1757  -14.6241
            5   N1b N    29.3876  -15.3238
            6   C1c C    30.5996  -14.6241
            7   C1d C    31.8116  -15.3238
            8   O1a O    25.7517  -13.2246
            9   O5a O    28.1757  -13.2249
            10  O1a O    30.5996  -13.2247
            11  X   Cl   23.3468  -16.0126
            12  X   Cl   33.0463  -16.0367
            13  X   Cl   23.8504  -14.1291
            14  X   Cl   25.2497  -16.5539
            15  X   Cl   32.5006  -14.1297
            16  X   Cl   31.1014  -16.5546
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     4   9 2
            9     6  10 1
            10    1  11 1
            11    7  12 1
            12    1  13 1
            13    1  14 1
            14    7  15 1
            15    7  16 1


entry: D03797
name: --- - Prinomastat (USAN)
formula: C18H21N3O5S2
activity:
Antineoplastic; Antiangiogenic; Treatment for retinal and subfoveal choroidal neocascularization [matrix metalloproteinase inhibitor]

kcf:
ATOM        28
            1   O1b O    15.1424  -17.1500
            2   N1b N    16.3549  -17.8500
            3   C5a C    17.5673  -17.1500
            4   C1y C    18.7797  -17.8500
            5   O5a O    17.5673  -15.7500
            6   N1y N    20.1797  -17.8500
            7   C1z C    18.0797  -19.0624
            8   S2x S    18.7797  -20.2749
            9   C1x C    20.1797  -20.2749
            10  C1x C    20.8797  -19.0624
            11  S4a S    21.3724  -17.1500
            12  C8y C    22.5849  -17.8500
            13  O3c O    22.3624  -16.1601
            14  O3c O    20.3825  -16.1601
            15  C8x C    22.5849  -19.2498
            16  C8x C    23.7973  -19.9498
            17  C8y C    25.0097  -19.2498
            18  C8x C    25.0097  -17.8500
            19  C8x C    23.7973  -17.1500
            20  O2a O    26.2074  -19.9414
            21  C8y C    27.3955  -19.2554
            22  C8x C    28.5864  -19.9431
            23  C8x C    29.7989  -19.2432
            24  N5x N    29.7990  -17.8432
            25  C8x C    28.6082  -17.1555
            26  C8x C    27.3957  -17.8554
            27  C1a C    16.6797  -19.0624
            28  C1a C    17.3797  -20.2749
BOND        30
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29    7  27 1
            30    7  28 1


entry: D03798
name: --- - Dicumarol (USAN) - Dicumarol (TN)
formula: C19H12O6
activity: Anticoagulant
remark: Same as: C00796 Therapeutic category: 3332
kcf:
ATOM        25
            1   C8y C    29.8208  -18.6078
            2   C8y C    29.8208  -19.9550
            3   C8y C    30.9902  -17.9219
            4   C8x C    28.6573  -17.9404
            5   O7x O    30.9963  -20.6285
            6   C8x C    28.6573  -20.6345
            7   C8y C    32.1659  -18.5956
            8   O1a O    30.9841  -16.5871
            9   C8x C    27.5001  -18.6078
            10  C8y C    32.1780  -19.9610
            11  C8x C    27.5001  -19.9550
            12  C1b C    33.7694  -17.9097
            13  O7x O    33.3600  -20.6345
            14  C8y C    35.7258  -18.6017
            15  C8y C    36.9015  -17.9037
            16  C8y C    35.7319  -19.9610
            17  C8y C    38.0954  -18.5772
            18  O1a O    36.8830  -16.5689
            19  O7x O    36.9260  -20.6408
            20  O7x O    34.5622  -20.6531
            21  C8y C    38.1138  -19.9550
            22  C8x C    39.2772  -17.8609
            23  C8x C    39.3200  -20.6285
            24  C8x C    40.4834  -18.5344
            25  C8x C    40.5142  -19.9243
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25    7  10 1
            26    9  11 1
            27   19  21 1
            28   24  25 1


entry: D03799
name: --- - Dienogest (JAN/USAN) - Endometrion (TN)
formula: C20H25NO2
activity: Oral contraceptive; Hormone replacement therapy
kcf:
ATOM        23
            1   C2y C    21.9420  -17.7494
            2   C1y C    23.0600  -18.4480
            3   C1x C    21.9420  -16.3519
            4   C2y C    20.6843  -18.4480
            5   C1y C    24.3178  -17.7494
            6   C1x C    23.0600  -19.7757
            7   C1x C    23.1299  -15.7230
            8   C2y C    20.6843  -19.7757
            9   C1x C    19.5664  -17.7494
            10  C1z C    24.3177  -16.4217
            11  C1x C    21.8722  -20.4744
            12  C2x C    19.5664  -20.4744
            13  C1x C    18.3785  -18.4480
            14  C5x C    18.3785  -19.7757
            15  O5x O    17.1906  -20.4744
            16  C1a C    24.3177  -14.7448
            17  C1x C    26.6235  -17.7494
            18  C1x C    26.6235  -16.4217
            19  C1z C    25.5055  -15.7929
            20  O1a O    25.5055  -14.1853
            21  C1b C    26.7168  -15.0936
            22  C3b C    28.1155  -15.0936
            23  N3a N    29.5155  -15.0936
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     6  11 1
            9     8  12 2
            10    9  13 1
            11   12  14 1
            12   14  15 2
            13    7  10 1
            14    8  11 1
            15   13  14 1
            16   10  16 1 #Up
            17   17  18 1
            18   18  19 1
            19   10  19 1
            20   19  20 1 #Up
            21    5  10 1
            22    5  17 1
            23    2   5 1
            24   19  21 1 #Down
            25   21  22 1
            26   22  23 3


entry: D03800
name: --- - Rebimastat (USAN)
formula: C23H41N5O5S
activity: Antineoplastic [matrix metalloproteinase inhibitor]
kcf:
ATOM        34
            1   N1y N    28.3500  -18.6200
            2   C1b C    29.6100  -19.3200
            3   C1b C    30.8000  -18.6200
            4   C1c C    31.9900  -19.3200
            5   C5a C    33.2500  -18.6200
            6   N1b N    34.4400  -19.3200
            7   C1c C    35.6300  -18.6200
            8   C5a C    36.8900  -19.3200
            9   N1b N    38.0800  -18.6200
            10  C1c C    39.2700  -19.3200
            11  C5a C    40.5300  -18.6200
            12  N1b N    41.7200  -19.3200
            13  C1a C    42.9100  -18.6200
            14  O5a O    40.5300  -17.2200
            15  C1d C    39.2700  -21.3500
            16  C1a C    37.8700  -21.3500
            17  C1a C    40.6700  -21.3500
            18  C1a C    39.2700  -22.7500
            19  O5a O    36.8900  -20.7200
            20  C1b C    35.6300  -17.2200
            21  C1c C    36.8200  -16.5200
            22  C1a C    38.0100  -17.2200
            23  C1a C    36.8200  -15.1200
            24  O5a O    33.2500  -17.2200
            25  S1a S    31.9900  -20.7200
            26  C5x C    28.2100  -17.2200
            27  N1y N    26.8800  -16.9400
            28  C1z C    26.1800  -18.1300
            29  C5x C    27.0900  -19.1800
            30  O5x O    29.2600  -16.3100
            31  O5x O    26.8100  -20.5800
            32  C1a C    26.3200  -15.6800
            33  C1a C    25.1300  -17.1500
            34  C1a C    25.1300  -19.1100
BOND        34
            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   12  13 1
            13   11  14 2
            14   10  15 1 #Down
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18    8  19 2
            19    7  20 1 #Up
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    5  24 2
            24    4  25 1 #Up
            25    1  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    1  29 1
            30   26  30 2
            31   29  31 2
            32   27  32 1
            33   28  33 1
            34   28  34 1


entry: D03801
name: --- - Diethylpropion hydrochloride (USP) - Tenuate (TN)
formula: C13H19NO. HCl
activity: Anorexic
kcf:
ATOM        16
            1   C8y C    23.5879  -16.6370
            2   C5a C    22.3705  -17.3361
            3   C8x C    24.7939  -17.3361
            4   C8x C    23.5763  -15.2388
            5   C1c C    21.1645  -16.6370
            6   O5a O    22.3705  -18.7344
            7   C8x C    26.0058  -16.6370
            8   C8x C    24.7939  -14.5338
            9   N1c N    19.9527  -17.3361
            10  C1a C    21.1645  -15.2388
            11  C8x C    26.0058  -15.2388
            12  C1b C    18.7351  -16.6370
            13  C1b C    19.9527  -18.7344
            14  C1a C    17.5233  -17.3361
            15  C1a C    18.7351  -19.4392
            16  X   Cl   25.9700  -18.6900
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     5  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    8  11 1


entry: D03802
name: --- - Tanomastat (USAN)
formula: C23H19ClO3S
activity: Treatment of osteoarthritis and in oncology [matrix metalloproteinase inhibitor]
kcf:
ATOM        28
            1   C8x C    19.4600  -17.3600
            2   C8x C    19.4600  -18.7600
            3   C8x C    20.6724  -19.4600
            4   C8y C    21.8849  -18.7600
            5   C8x C    21.8849  -17.3600
            6   C8x C    20.6724  -16.6600
            7   S2a S    23.1160  -19.4710
            8   C1b C    24.3212  -18.7753
            9   C1c C    25.5035  -19.4581
            10  C1b C    26.6975  -18.7688
            11  C6a C    25.5035  -20.8598
            12  O6a O    24.2735  -21.5701
            13  O6a O    26.6983  -21.5498
            14  C5a C    27.8854  -19.4548
            15  C8y C    29.0765  -18.7671
            16  O5a O    27.8855  -20.8598
            17  C8x C    30.2659  -19.4539
            18  C8x C    31.4784  -18.7540
            19  C8y C    31.4785  -17.3540
            20  C8x C    30.2891  -16.6672
            21  C8x C    29.0766  -17.3671
            22  C8y C    32.7044  -16.6462
            23  C8x C    33.9119  -17.3434
            24  C8x C    35.1243  -16.6434
            25  C8y C    35.1243  -15.2434
            26  C8x C    33.9168  -14.5462
            27  C8x C    32.7044  -15.2462
            28  X   Cl   36.3411  -14.5408
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1 #Up
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1


entry: D03803
name: --- - Lidorestat (USAN)
formula: C18H11F3N2O2S. H2O
activity:
Treatment of diabetic complications, including neuropathy, retinopathy cataracts, nephropathy [selective aldose reductase inhibitor]

kcf:
ATOM        27
            1   C8y C    35.1563  -20.9396
            2   N5x N    35.2963  -19.5389
            3   S2x S    36.4169  -21.5698
            4   C8y C    36.6270  -19.2588
            5   C8y C    37.3273  -20.5194
            6   C8y C    37.3973  -18.0682
            7   C8y C    38.7280  -20.5194
            8   C8y C    38.7980  -18.0682
            9   C8x C    39.4283  -19.2588
            10  X   F    36.6970  -16.8076
            11  X   F    39.4983  -16.8776
            12  X   F    39.4283  -21.7099
            13  C1b C    33.9657  -21.6399
            14  C8y C    32.7051  -20.9396
            15  C8y C    31.3045  -20.9396
            16  C8x C    33.1253  -19.6089
            17  N4y N    32.0048  -18.7685
            18  C8y C    30.8843  -19.6089
            19  C1b C    32.0048  -17.3679
            20  C6a C    33.1954  -16.6675
            21  O6a O    34.3859  -17.3679
            22  O6a O    33.1954  -15.2669
            23  C8x C    29.5167  -19.3064
            24  C8x C    28.5709  -20.3395
            25  C8x C    28.9911  -21.6701
            26  C8x C    30.3586  -21.9726
            27  O0  O    44.2400  -19.6700
BOND        29
            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    6  10 1
            12    8  11 1
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   15  14 1
            17   14  16 2
            18   16  17 1
            19   17  18 1
            20   15  18 1
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   18  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   15  26 2


entry: D03805
name: --- - Minalrestat (USAN)
formula: C19H11BrF2N2O4
activity: Inhibitor [aldose reductase]
kcf:
ATOM        28
            1   C8y C    31.0100  -18.8300
            2   C8x C    31.0100  -20.1600
            3   C8x C    32.2000  -20.8600
            4   C8x C    32.2000  -18.1300
            5   C8y C    33.3900  -18.8300
            6   C8y C    33.3900  -20.1600
            7   C5x C    34.5800  -20.8600
            8   N1y N    35.8400  -20.1600
            9   C5x C    35.8400  -18.8300
            10  C1z C    34.6500  -18.1300
            11  C1x C    35.8400  -17.4300
            12  C5x C    33.3900  -17.4300
            13  N1x N    33.7400  -16.1000
            14  C5x C    35.4200  -16.1000
            15  O5x O    36.2600  -14.9800
            16  X   F    29.8200  -18.1300
            17  O5x O    32.0600  -17.4300
            18  O5x O    34.5628  -22.2599
            19  O5x O    37.0553  -18.1349
            20  C1b C    37.0524  -20.8600
            21  C8y C    38.2649  -20.1600
            22  C8y C    39.4960  -20.8710
            23  C8x C    40.7085  -20.1712
            24  C8y C    40.7087  -18.7712
            25  C8x C    39.4776  -18.0602
            26  C8x C    38.2651  -18.7600
            27  X   F    39.4957  -22.2599
            28  X   Br   41.9495  -18.0549
BOND        31
            1     9  10 1
            2    10   5 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6    10  11 1
            7     5   4 2
            8    10  12 1
            9     4   1 1
            10   12  13 1
            11    5   6 1
            12   11  14 1
            13   13  14 1
            14    6   7 1
            15   14  15 2
            16    7   8 1
            17    1  16 1
            18    8   9 1
            19   12  17 2
            20    7  18 2
            21    9  19 2
            22    8  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   22  27 1
            31   24  28 1


entry: D03806
name: --- - Ponalrestat (USAN)
formula: C17H12BrFN2O3
activity: Inhibitor [aldose reductase]
kcf:
ATOM        24
            1   C8y C    29.8900  -18.9700
            2   C8y C    29.8900  -20.3700
            3   C8y C    31.0800  -18.2700
            4   C8x C    28.7000  -18.2700
            5   C8y C    31.0800  -21.0700
            6   C8x C    28.7000  -21.0700
            7   N5x N    32.2700  -18.9700
            8   C1b C    31.0800  -16.8700
            9   C8x C    27.4400  -18.9700
            10  N4y N    32.2700  -20.3700
            11  O5x O    31.0800  -22.4700
            12  C8x C    27.4400  -20.3700
            13  C6a C    32.2700  -16.1700
            14  O6a O    33.5300  -16.8700
            15  O6a O    32.2700  -14.7700
            16  C1b C    33.4824  -21.0700
            17  C8y C    34.6949  -20.3700
            18  C8y C    35.9260  -21.0810
            19  C8x C    37.1385  -20.3812
            20  C8y C    37.1387  -18.9812
            21  C8x C    35.9076  -18.2702
            22  C8x C    34.6951  -18.9700
            23  X   F    35.9257  -22.4699
            24  X   Br   38.3795  -18.2649
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    9  12 1
            17   10  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   18  23 1
            26   20  24 1


entry: D03807
name: --- - Zenarestat (USAN)
formula: C17H11BrClFN2O4
activity: Treatment of diabetic neuropathy [aldose reductase inhibitor]
kcf:
ATOM        26
            1   C8y C    31.6822  -18.9530
            2   C8y C    31.6822  -20.3518
            3   N4y N    32.8712  -18.2536
            4   C8x C    30.4933  -18.2536
            5   C8y C    32.8712  -21.0511
            6   C8x C    30.4933  -21.0511
            7   C8y C    34.0601  -18.9530
            8   C1b C    32.8712  -16.8549
            9   C8y C    29.2344  -18.9530
            10  N4y N    34.0601  -20.3518
            11  O5x O    32.8712  -22.4499
            12  C8x C    29.2344  -20.3518
            13  C6a C    34.0601  -16.1555
            14  O6a O    35.3190  -16.8549
            15  O6a O    34.0601  -14.7568
            16  C1b C    35.3190  -21.0511
            17  C8y C    36.5079  -20.3518
            18  C8y C    37.6968  -21.0511
            19  C8x C    38.9557  -20.3518
            20  C8y C    38.9557  -18.9530
            21  C8x C    37.6968  -18.2536
            22  C8x C    36.5079  -18.9530
            23  X   F    37.6968  -22.4499
            24  X   Br   40.1446  -18.2536
            25  X   Cl   28.0289  -18.2436
            26  O5x O    35.2743  -18.2585
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    9  12 1
            17   10  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   18  23 1
            26   20  24 1
            27    9  25 1
            28    7  26 2


entry: D03808
name: --- - Difenoximide hydrochloride (USAN)
formula: C33H32N2O4. HCl
activity: Antiperistaltic
kcf:
ATOM        40
            1   C1d C    26.0679  -19.6584
            2   C8y C    24.8932  -20.3430
            3   C8y C    27.2424  -20.3490
            4   C1b C    26.0738  -18.3007
            5   C3b C    24.5508  -18.8261
            6   C8x C    24.8932  -21.7008
            7   C8x C    23.7187  -19.6584
            8   C8x C    27.2366  -21.7008
            9   C8x C    28.4231  -19.6584
            10  C1b C    27.2484  -17.6220
            11  N3a N    23.0045  -17.9938
            12  C8x C    23.7187  -22.3795
            13  C8x C    22.5440  -20.3430
            14  C8x C    28.4171  -22.3795
            15  C8x C    29.5916  -20.3490
            16  N1y N    27.2484  -16.2645
            17  C8x C    22.5440  -21.7008
            18  C8x C    29.5916  -21.7066
            19  C1x C    28.4288  -15.5974
            20  C1x C    26.0738  -15.5974
            21  C1x C    28.4288  -14.2340
            22  C1x C    26.0738  -14.2340
            23  C1z C    27.2484  -13.5493
            24  C7a C    28.4756  -12.8408
            25  C8y C    26.0214  -12.8408
            26  C8x C    26.0215  -11.4510
            27  C8x C    24.7944  -10.7425
            28  C8x C    23.5673  -11.4508
            29  C8x C    23.5672  -12.8406
            30  C8x C    24.7942  -13.5492
            31  O7a O    29.7377  -13.5692
            32  O7a O    28.4760  -11.4513
            33  C1y C    30.9545  -12.8664
            34  C5x C    30.9545  -11.4664
            35  C5x C    32.2860  -13.2990
            36  C1x C    33.1089  -12.1664
            37  C1x C    32.2860  -11.0337
            38  O5x O    29.8190  -10.6413
            39  O5x O    32.7173  -14.6266
            40  X   Cl   31.9482  -17.7950
BOND        43
            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 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            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   24  31 1
            35   24  32 2
            36   31  33 1
            37   33  34 1
            38   33  35 1
            39   35  36 1
            40   36  37 1
            41   34  37 1
            42   34  38 2
            43   35  39 2


entry: D03809
name: --- - Difenoxin (USAN)
formula: C28H28N2O2
activity: Antiperistaltic
remark: Same as: C07871
comment: Component of Motofen (TN)
kcf:
ATOM        32
            1   C1d C    28.1731  -18.1265
            2   C8y C    26.9966  -18.8122
            3   C8y C    29.3497  -18.8182
            4   C1b C    28.1092  -16.7665
            5   C3b C    26.6536  -17.2926
            6   C8x C    26.9966  -20.1721
            7   C8x C    25.8201  -18.1265
            8   C8x C    29.3438  -20.1721
            9   C8x C    30.5322  -18.1265
            10  C1b C    29.2857  -16.0867
            11  N3a N    25.1048  -16.4591
            12  C8x C    25.8201  -20.8520
            13  C8x C    24.6436  -18.8122
            14  C8x C    30.5262  -20.8520
            15  C8x C    31.7026  -18.8182
            16  N1y N    29.2857  -14.7268
            17  C8x C    24.6436  -20.1721
            18  C8x C    31.7026  -20.1779
            19  C1x C    30.4681  -14.0586
            20  C1x C    28.1092  -14.0586
            21  C1x C    30.4681  -12.6930
            22  C1x C    28.1092  -12.6930
            23  C1z C    29.2857  -12.0072
            24  C6a C    30.5165  -11.2965
            25  C8y C    28.0548  -11.2965
            26  C8x C    28.0548   -9.8762
            27  C8x C    26.8239   -9.1655
            28  C8x C    25.5930   -9.8762
            29  C8x C    25.5930  -11.2965
            30  C8x C    26.8239  -12.0072
            31  O6a O    31.7450  -12.0057
            32  O6a O    30.5165   -9.8759
BOND        35
            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 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            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   24  31 1
            35   24  32 2


entry: D03810
name: --- - Difloxacin hydrochloride (USAN)
formula: C21H19F2N3O3. HCl
activity: Anti-infective [DNA gyrase inhibitor]
kcf:
ATOM        30
            1   C8y C    22.3483  -17.3836
            2   C8y C    22.3483  -15.9938
            3   N4y N    23.5747  -18.0786
            4   C8x C    21.1221  -18.0786
            5   C8y C    23.5747  -15.2930
            6   C8x C    21.1221  -15.2930
            7   C8x C    24.8009  -17.3836
            8   C8y C    23.5688  -19.4858
            9   C8y C    19.9016  -17.3836
            10  C8y C    24.8009  -15.9938
            11  O5x O    23.5688  -13.8799
            12  C8y C    19.9016  -15.9938
            13  N1y N    18.6928  -18.0610
            14  C6a C    26.0154  -15.2814
            15  X   F    18.6928  -15.3107
            16  C1x C    17.4898  -17.3602
            17  C1x C    18.6928  -19.4450
            18  O6a O    27.2359  -15.9821
            19  O6a O    26.0097  -13.8683
            20  C1x C    16.2870  -18.0610
            21  C1x C    17.4957  -20.1398
            22  N1y N    16.2870  -19.4508
            23  C8x C    22.3805  -20.1650
            24  C8x C    22.3743  -21.5650
            25  C8y C    23.5837  -22.2703
            26  C8x C    24.7721  -21.5911
            27  C8x C    24.7782  -20.1911
            28  X   F    23.5776  -23.6599
            29  C1a C    15.0899  -20.1466
            30  X   Cl   28.0000  -19.4600
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    8  27 1
            31   25  28 1
            32   22  29 1


entry: D03811
name: --- - Difluanine hydrochloride (USAN)
formula: C28H33F2N3. 3HCl
activity: Stimulant [central]
kcf:
ATOM        36
            1   C8x C    17.8500  -25.1300
            2   C8y C    17.8500  -26.5300
            3   C8x C    19.0624  -27.2300
            4   C8x C    20.2749  -26.5300
            5   C8y C    20.2749  -25.1300
            6   C8x C    19.0624  -24.4300
            7   C8x C    22.6997  -26.5300
            8   C8y C    22.6997  -25.1300
            9   C1c C    21.4873  -24.4300
            10  C8x C    23.9122  -27.2300
            11  C8y C    25.1246  -26.5300
            12  C8x C    25.1246  -25.1300
            13  C8x C    23.9122  -24.4300
            14  X   F    16.6376  -27.2300
            15  X   F    26.3411  -27.2323
            16  C1b C    21.4873  -23.0300
            17  C1b C    22.7018  -22.3288
            18  C1b C    23.8983  -23.0198
            19  N1y N    25.0851  -22.3346
            20  C1x C    26.2766  -23.0228
            21  C1x C    27.4660  -22.3361
            22  C1x C    25.0853  -20.9302
            23  C1x C    26.2788  -20.2411
            24  N1y N    27.4648  -20.9260
            25  C1b C    28.6565  -20.2371
            26  C1b C    29.8462  -20.9234
            27  N1b N    31.0358  -20.2358
            28  C8y C    32.2266  -20.9227
            29  C8x C    32.2273  -22.3297
            30  C8x C    33.4401  -23.0291
            31  C8x C    34.6522  -22.3285
            32  C8x C    34.6515  -20.9215
            33  C8x C    33.4387  -20.2221
            34  X   Cl   30.5900  -24.9900
            35  X   Cl   30.5900  -24.9900
            36  X   Cl   30.5900  -24.9900
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  21 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1


entry: D03812
name: --- - Diflucortolone (USAN)
formula: C22H28F2O4
activity: Glucocorticoid
kcf:
ATOM        28
            1   C1b C    35.8096  -14.4584
            2   O1a O    34.6382  -15.1545
            3   C5a C    36.9948  -15.1199
            4   C2x C    29.8809  -19.4442
            5   C5x C    29.8809  -20.8086
            6   C2x C    31.0652  -21.4907
            7   C2x C    31.0652  -18.7620
            8   C1z C    32.2428  -19.4442
            9   C2y C    32.2368  -20.8086
            10  C1y C    33.4154  -21.4959
            11  C1x C    34.6001  -20.8187
            12  C1z C    33.4272  -18.7672
            13  C1y C    34.6001  -19.4573
            14  C1x C    34.6224  -16.7357
            15  C1y C    33.4383  -17.4065
            16  C1z C    35.7952  -17.4256
            17  C1y C    35.7789  -18.7824
            18  C1x C    38.1285  -18.7409
            19  C1y C    38.1450  -17.4542
            20  C1y C    36.9783  -16.7616
            21  C1a C    35.7861  -16.0609
            22  O1a O    32.2625  -16.7145
            23  C1a C    32.2305  -18.0798
            24  C1a C    39.3347  -16.7863
            25  X   F    33.4858  -20.1264
            26  X   F    33.4019  -22.8551
            27  O5x O    28.6996  -21.4914
            28  O5a O    38.1771  -14.4536
BOND        31
            1     1   2 1
            2     3   1 1
            3    12  13 1
            4    13  17 1
            5    16  14 1
            6    14  15 1
            7    15  12 1
            8     4   5 1
            9     5   6 1
            10    6   9 2
            11    8   7 1
            12   16  17 1
            13   18  19 1
            14   19  20 1
            15   20  16 1
            16   17  18 1
            17   20   3 1 #Up
            18    7   4 2
            19   16  21 1 #Up
            20   15  22 1 #Up
            21    8  23 1 #Up
            22   19  24 1 #Down
            23    8   9 1
            24    9  10 1
            25   12  25 1 #Down
            26   10  11 1
            27   10  26 1 #Down
            28   11  13 1
            29    5  27 2
            30   12   8 1
            31    3  28 2


entry: D03813
name: --- - Diflucortolone pivalate (USAN)
formula: C27H36F2O5
activity: Glucocorticoid
kcf:
ATOM        34
            1   C1b C    35.7858  -14.7872
            2   O7a O    34.6295  -15.4743
            3   C7a C    33.4596  -14.8214
            4   C1d C    32.3033  -15.5083
            5   C1a C    31.1335  -14.8553
            6   O7a O    33.4415  -13.4748
            7   C5a C    36.9558  -15.4402
            8   C2x C    29.9337  -20.5349
            9   C5x C    29.9337  -21.8816
            10  C2x C    31.1027  -22.5550
            11  C2x C    31.1027  -19.8615
            12  C1z C    32.2650  -20.5349
            13  C2y C    32.2591  -21.8816
            14  C1y C    33.4226  -22.5601
            15  C1x C    34.5918  -21.8916
            16  C1z C    33.4342  -19.8666
            17  C1y C    34.5918  -20.5478
            18  C1x C    34.6139  -17.8614
            19  C1y C    33.4451  -18.5235
            20  C1z C    35.7716  -18.5423
            21  C1y C    35.7555  -19.8816
            22  C1x C    38.0747  -19.9097
            23  C1y C    38.0911  -18.5706
            24  C1y C    36.9394  -17.8870
            25  C1a C    35.7626  -17.1953
            26  O1a O    32.2845  -17.8404
            27  C1a C    32.2529  -19.1881
            28  C1a C    39.2654  -17.9113
            29  X   F    33.4230  -21.2083
            30  X   F    33.4091  -23.9017
            31  O5x O    28.7677  -22.5557
            32  O5a O    38.1228  -14.7825
            33  C1a C    32.2524  -16.9146
            34  C1a C    31.1068  -16.2213
BOND        37
            1     3   4 1
            2     1   2 1
            3     4   5 1
            4     7   1 1
            5    16  17 1
            6    17  21 1
            7    20  18 1
            8    18  19 1
            9    19  16 1
            10    8   9 1
            11    9  10 1
            12   10  13 2
            13   12  11 1
            14   20  21 1
            15   22  23 1
            16   23  24 1
            17   24  20 1
            18   21  22 1
            19   24   7 1 #Up
            20   11   8 2
            21   20  25 1 #Up
            22    2   3 1
            23    3   6 2
            24   19  26 1 #Up
            25   12  27 1 #Up
            26   23  28 1 #Down
            27   12  13 1
            28   13  14 1
            29   16  29 1 #Down
            30   14  15 1
            31   14  30 1 #Down
            32   15  17 1
            33    9  31 2
            34   16  12 1
            35    7  32 2
            36    4  33 1
            37    4  34 1


entry: D03815
name: --- - Diflumidone sodium (USAN)
formula: C14H10F2NO3S. Na
activity: Anti-inflammatory
kcf:
ATOM        22
            1   C8y C    21.1045  -17.4784
            2   C8x C    21.1045  -18.8824
            3   C8x C    22.3204  -19.5844
            4   C8x C    23.5364  -18.8824
            5   C8y C    23.5364  -17.4784
            6   C8x C    22.3204  -16.7764
            7   C8x C    25.9681  -18.8824
            8   C8y C    25.9681  -17.4784
            9   C5a C    24.7522  -16.7764
            10  C8x C    27.1841  -19.5844
            11  C8x C    28.4000  -18.8824
            12  C8x C    28.4000  -17.4784
            13  C8x C    27.1841  -16.7764
            14  O5a O    24.7522  -15.3723
            15  N0  N    19.8886  -16.7764 #-
            16  S4a S    18.6896  -17.4688
            17  C1c C    17.4988  -16.7813
            18  O3c O    17.4736  -18.1708
            19  O3c O    19.9055  -18.1708
            20  X   F    16.3042  -17.4713
            21  X   F    17.4987  -15.4000
            22  Z   Na   19.7004  -14.3895 #+
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    1  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
            21   17  20 1
            22   17  21 1


entry: D03816
name: --- - Tenivastatin calcium (USAN)
formula: (C25H39O6)2. Ca
activity: Antihyperlipidemic [HMG-CoA reductase inhibitor]
remark: Therapeutic category: 2189
kcf:
ATOM        63
            1   C1y C    24.7376  -21.1142
            2   C1y C    23.5491  -20.3451
            3   C2y C    24.7376  -22.5125
            4   C1y C    25.9961  -20.3451
            5   O7a O    23.5491  -18.9468
            6   C1x C    22.2906  -21.1142
            7   C2x C    25.9961  -23.2116
            8   C2x C    23.5491  -23.2116
            9   C1b C    25.9961  -18.9468
            10  C1y C    27.1847  -21.1142
            11  C7a C    22.2906  -18.2477
            12  C1y C    22.2906  -22.5125
            13  C2x C    27.1847  -22.5125
            14  C1d C    21.0322  -18.9468
            15  O7a O    22.2906  -16.7795
            16  C1a C    21.0322  -23.2116
            17  C1b C    19.8436  -18.2477
            18  C1a C    21.5216  -19.9256
            19  C1a C    20.5428  -19.9256
            20  C1a C    18.5852  -18.9468
            21  C1a C    28.4431  -20.4150
            22  C1b C    27.1847  -18.2477
            23  C1c C    27.2546  -16.8494
            24  O1a O    28.4431  -16.1502
            25  C1b C    27.2546  -14.0528
            26  C1c C    26.0660  -14.7519
            27  C1b C    26.0660  -16.1502
            28  O1a O    24.8076  -14.0528
            29  C6a C    27.2393  -12.7121
            30  O6a O    26.0240  -12.0290
            31  O0  O    28.4246  -12.0099 #-
            32  Z   Ca   32.3570  -17.1315 #2+
            33  C1y C    24.7376  -21.1142
            34  C1y C    23.5491  -20.3451
            35  O7a O    23.5491  -18.9468
            36  C7a C    22.2906  -18.2477
            37  C1d C    21.0322  -18.9468
            38  C1b C    19.8436  -18.2477
            39  C1a C    18.5852  -18.9468
            40  C1a C    21.5216  -19.9256
            41  C1a C    20.5428  -19.9256
            42  O7a O    22.2906  -16.7795
            43  C1x C    22.2906  -21.1142
            44  C1y C    22.2906  -22.5125
            45  C1a C    21.0322  -23.2116
            46  C2x C    23.5491  -23.2116
            47  C2y C    24.7376  -22.5125
            48  C2x C    25.9961  -23.2116
            49  C2x C    27.1847  -22.5125
            50  C1y C    27.1847  -21.1142
            51  C1y C    25.9961  -20.3451
            52  C1b C    25.9961  -18.9468
            53  C1b C    27.1847  -18.2477
            54  C1c C    27.2546  -16.8494
            55  O1a O    28.4431  -16.1502
            56  C1b C    26.0660  -16.1502
            57  C1c C    26.0660  -14.7519
            58  C1b C    27.2546  -14.0528
            59  C6a C    27.2393  -12.7121
            60  O6a O    26.0240  -12.0290
            61  O0  O    28.4246  -12.0099 #-
            62  O1a O    24.8076  -14.0528
            63  C1a C    28.4431  -20.4150
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   17  20 1
            20    8  12 1
            21   10  13 1
            22   10  21 1 #Up
            23    9  22 1
            24   23  22 1 #Down
            25   23  24 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   26  28 1 #Up
            30   25  29 1
            31   29  30 2
            32   29  31 1
            33   33  34 1
            34   33  47 1
            35   33  51 1
            36   34  35 1 #Down
            37   34  43 1
            38   47  48 1
            39   47  46 2
            40   51  52 1 #Up
            41   51  50 1
            42   35  36 1
            43   43  44 1
            44   48  49 2
            45   36  37 1
            46   36  42 2
            47   44  45 1 #Down
            48   37  38 1
            49   37  40 1
            50   37  41 1
            51   38  39 1
            52   46  44 1
            53   50  49 1
            54   50  63 1 #Up
            55   52  53 1
            56   54  53 1 #Down
            57   54  55 1
            58   58  57 1
            59   57  56 1
            60   54  56 1
            61   57  62 1 #Up
            62   58  59 1
            63   59  60 2
            64   59  61 1


entry: D03817
name: --- - Diftalone (USAN)
formula: C16H12N2O2
activity: Anti-inflammatory
kcf:
ATOM        20
            1   C8x C     9.5200  -15.9600
            2   C8x C     9.5200  -17.3600
            3   C8x C    10.7324  -18.0600
            4   C8y C    11.9449  -17.3600
            5   C8y C    11.9449  -15.9600
            6   C8x C    10.7324  -15.2600
            7   C5x C    13.1573  -18.0600
            8   N1y N    14.3697  -17.3600
            9   N1y N    14.3697  -15.9600
            10  C1x C    13.1573  -15.2600
            11  C1x C    15.5822  -18.0600
            12  C8y C    16.7946  -17.3600
            13  C8y C    16.7946  -15.9600
            14  C5x C    15.5822  -15.2600
            15  C8x C    18.0070  -18.0600
            16  C8x C    19.2195  -17.3600
            17  C8x C    19.2195  -15.9600
            18  C8x C    18.0070  -15.2600
            19  O5x O    13.1573  -19.4600
            20  O5x O    15.5822  -13.8603
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22    7  19 2
            23   14  20 2


entry: D03818
name: --- - Pepstatin (USAN)
formula: C34H63N5O9
activity: Enzyme inhibitor [pepsin]
remark: Same as: C00773
kcf:
ATOM        48
            1   C1a C    19.5741  -19.1623
            2   C1c C    20.7808  -18.4656
            3   C1b C    21.9876  -19.1623
            4   C5a C    23.1942  -18.4656
            5   N1b N    24.4009  -19.1623
            6   C1c C    25.6077  -18.4656
            7   C5a C    26.8144  -19.1623
            8   N1b N    28.0211  -18.4656
            9   C1c C    29.2279  -19.1623
            10  C5a C    30.4346  -18.4656
            11  N1b N    31.6414  -19.1623
            12  C1c C    32.8481  -18.4656
            13  C1c C    34.0548  -19.1623
            14  C1b C    35.2615  -18.4656
            15  C5a C    36.4682  -19.1623
            16  N1b N    37.6749  -18.4656
            17  C1c C    38.8817  -19.1623
            18  C5a C    40.0884  -18.4656
            19  N1b N    41.2951  -19.1623
            20  C1c C    42.5019  -18.4656
            21  C1c C    43.7086  -19.1623
            22  C1b C    44.9153  -18.4656
            23  C6a C    46.1221  -19.1623
            24  O6a O    47.3287  -18.4656
            25  C1a C    20.7808  -17.0724
            26  O5a O    23.1942  -17.0722
            27  C1c C    25.6077  -17.0725
            28  C1a C    26.8351  -16.3636
            29  C1a C    24.4217  -16.3876
            30  O5a O    26.8144  -20.5557
            31  C1c C    29.2279  -20.5554
            32  C1a C    30.4573  -21.2656
            33  C1a C    28.0439  -21.2391
            34  O5a O    30.4346  -17.0722
            35  C1a C    44.9153  -17.0723
            36  O1a O    33.9152  -20.5796
            37  O5a O    36.4682  -20.5800
            38  C1b C    32.8479  -17.0801
            39  C1c C    34.0468  -16.3876
            40  C1a C    35.2359  -17.0740
            41  C1a C    34.0468  -14.9803
            42  C1a C    38.8821  -20.5796
            43  O5a O    40.0886  -17.0802
            44  C1b C    42.5018  -17.0800
            45  C1c C    43.7053  -16.3850
            46  C1a C    43.7004  -14.9801
            47  O1a O    43.7089  -20.5797
            48  O6a O    46.1220  -20.5800
BOND        47
            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   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24    2  25 1
            25    4  26 2
            26    6  27 1 #Up
            27   27  28 1
            28   27  29 1
            29    7  30 2
            30    9  31 1 #Down
            31   31  32 1
            32   31  33 1
            33   10  34 2
            34   13  36 1 #Down
            35   15  37 2
            36   12  38 1 #Up
            37   38  39 1
            38   39  40 1
            39   39  41 1
            40   17  42 1 #Down
            41   18  43 2
            42   20  44 1 #Up
            43   44  45 1
            44   45  35 1
            45   45  46 1
            46   21  47 1 #Down
            47   23  48 2


entry: D03820
name: --- - Dutasteride (JAN/USAN) - Avodart (TN)
formula: C27H30F6N2O2
activity: Treatment of benign prostatic hyperplasia [5alpha-reductase type 1 and 2 inhibitor]
kcf:
ATOM        37
            1   C2x C    28.5514  -21.3770
            2   C5x C    28.5514  -22.7540
            3   N1x N    29.7439  -23.4425
            4   C1y C    30.9364  -22.7540
            5   C1z C    30.9364  -21.3770
            6   C2x C    29.7439  -20.6885
            7   C1x C    32.1289  -23.4425
            8   C1x C    33.3214  -22.7540
            9   C1y C    33.3214  -21.3770
            10  C1y C    32.1289  -20.6885
            11  C1y C    34.5140  -20.6885
            12  C1z C    34.5140  -19.3115
            13  C1x C    33.3214  -18.6230
            14  C1x C    32.1289  -19.3115
            15  C1x C    36.8990  -20.6885
            16  C1x C    36.8990  -19.3115
            17  C1y C    35.7065  -18.6230
            18  C5a C    35.7065  -17.2460
            19  N1b N    36.9030  -16.5552
            20  O5a O    34.5180  -16.5597
            21  C8y C    38.0809  -17.2353
            22  C8x C    38.0810  -18.6227
            23  C8y C    39.2735  -19.3111
            24  C8x C    40.4660  -18.6226
            25  C8x C    40.4660  -17.2352
            26  C8y C    39.2734  -16.5468
            27  C1d C    39.2734  -15.1698
            28  X   F    40.6504  -15.1698
            29  X   F    39.2734  -13.7928
            30  X   F    37.8964  -15.1698
            31  C1d C    39.2735  -20.6881
            32  X   F    37.8964  -20.6881
            33  X   F    40.6505  -20.6881
            34  X   F    39.2735  -22.0651
            35  O5x O    27.3589  -23.4425
            36  C1a C    30.9364  -20.0000
            37  C1a C    34.5140  -17.9345
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 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   26  27 1
            32   27  28 1
            33   27  29 1
            34   27  30 1
            35   23  31 1
            36   31  32 1
            37   31  33 1
            38   31  34 1
            39    2  35 2
            40    5  36 1 #Up
            41   12  37 1 #Up


entry: D03822
name: --- - Rivastigmine (USAN)
formula: C14H22N2O2
activity: Treatment of Alzheimer's disease [acetylcholinesterase inhibitor]
remark: Same as: C11766
kcf:
ATOM        18
            1   C8y C    33.4600  -18.9700
            2   C8x C    34.6500  -18.2700
            3   C8x C    33.4600  -20.3700
            4   O7a O    32.2000  -18.2700
            5   C8y C    35.8400  -18.9700
            6   C8x C    34.6500  -21.0700
            7   C7a C    31.0100  -18.9700
            8   C8x C    35.8400  -20.3700
            9   N1c N    29.8200  -18.2700
            10  O7a O    31.0100  -20.3700
            11  C1a C    28.5600  -18.9700
            12  C1c C    37.1000  -18.2700
            13  N1c N    38.2900  -18.9700
            14  C1a C    37.1000  -16.8700
            15  C1a C    38.2900  -20.3700
            16  C1a C    39.4800  -18.2700
            17  C1b C    29.8200  -16.8700
            18  C1a C    31.0800  -16.1700
BOND        18
            1     5   8 2
            2     7   9 1
            3     7  10 2
            4     9  11 1
            5     6   8 1
            6     5  12 1
            7     1   2 2
            8    12  13 1
            9     1   3 1
            10   12  14 1 #Down
            11    1   4 1
            12   13  15 1
            13    2   5 1
            14   13  16 1
            15    3   6 2
            16    9  17 1
            17    4   7 1
            18   17  18 1


entry: D03823
name: --- - Quilostigmine (USAN)
formula: C23H27N3O2
activity: Cholinergic
kcf:
ATOM        28
            1   C1z C    32.2700  -17.0100
            2   C8y C    30.9400  -17.4300
            3   C1y C    33.1100  -18.1300
            4   C1x C    33.0400  -15.8900
            5   C1a C    31.4300  -15.8900
            6   C8y C    30.9400  -18.8300
            7   C8x C    29.7500  -16.7300
            8   N1y N    32.2700  -19.2500
            9   N1y N    34.3700  -17.7100
            10  C1x C    34.3700  -16.3100
            11  C8x C    29.7500  -19.5300
            12  C8y C    28.5600  -17.4300
            13  C1a C    32.8300  -20.5800
            14  C8x C    28.5600  -18.8300
            15  O7a O    27.3700  -16.7300
            16  C7a C    26.1100  -17.4300
            17  N1y N    24.9200  -16.7300
            18  O7a O    26.1100  -18.8300
            19  C1a C    35.4900  -18.5500
            20  C1x C    24.9200  -15.3300
            21  C1x C    23.7300  -14.6300
            22  C8y C    22.4700  -15.3300
            23  C8y C    22.4700  -16.7300
            24  C1x C    23.7300  -17.4300
            25  C8x C    21.2100  -14.6300
            26  C8x C    20.0200  -15.4000
            27  C8x C    20.0200  -16.8000
            28  C8x C    21.2800  -17.4300
BOND        32
            1    16  17 1
            2    16  18 2
            3     6   8 1
            4     9  10 1
            5    12  14 2
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     1   5 1 #Up
            10    2   6 1
            11    2   7 2
            12    3   8 1
            13    3   9 1
            14    4  10 1
            15    6  11 2
            16    7  12 1
            17    8  13 1
            18   11  14 1
            19   12  15 1
            20   15  16 1
            21    9  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   17  24 1
            28   22  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   23  28 2


entry: D03824
name: --- - Dihexyverine hydrochloride (USAN)
formula: C20H35NO2. HCl
activity: Anticholinergic
kcf:
ATOM        24
            1   C1z C    36.9910  -16.9656
            2   C1y C    36.9851  -19.6593
            3   C7a C    35.8415  -17.6217
            4   C1x C    38.1231  -17.6217
            5   C1x C    36.9851  -15.6362
            6   C1x C    35.8182  -20.3328
            7   C1x C    38.1403  -20.3328
            8   O7a O    34.6746  -16.8670
            9   O7a O    35.8415  -18.9510
            10  C1x C    39.2724  -16.9656
            11  C1x C    38.1231  -14.9861
            12  C1x C    35.8182  -21.6739
            13  C1x C    38.1403  -21.6739
            14  C1b C    33.5542  -17.6217
            15  C1x C    39.2724  -15.6362
            16  C1x C    36.9851  -22.3357
            17  C1b C    32.4163  -16.9656
            18  N1y N    31.2610  -17.6217
            19  C1x C    30.0753  -16.9254
            20  C1x C    28.8665  -17.6114
            21  C1x C    28.8563  -19.0013
            22  C1x C    30.0419  -19.6975
            23  C1x C    31.3207  -19.0115
            24  X   Cl   31.3133  -21.2152
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18   11  15 1
            19   13  16 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


entry: D03825
name: --- - Dihydrocodeine bitartrate (USP)
formula: C18H23NO3. C4H6O6
activity: Analgesic
comment: Component of DHC plus (TN)
kcf:
ATOM        32
            1   C1z C    24.6296  -16.0491
            2   C8y C    24.6354  -14.7521
            3   C1y C    25.7515  -16.7095
            4   C1y C    23.5019  -16.7095
            5   C1x C    25.5587  -15.1377
            6   C8y C    23.5253  -14.0919
            7   C8y C    25.7690  -14.1153
            8   C1y C    26.8908  -16.0667
            9   C1x C    25.7573  -18.0125
            10  O2x O    22.2457  -15.3889
            11  C1y C    23.5019  -18.0125
            12  C1x C    27.9951  -15.1260
            13  C8y C    23.5310  -12.7947
            14  C1x C    26.8966  -14.7638
            15  C8x C    25.7806  -12.8179
            16  N1y N    28.0186  -16.7270
            17  C1x C    24.6296  -18.6610
            18  C8x C    24.6647  -12.1519
            19  O2a O    22.4092  -12.1345
            20  O1a O    22.3739  -18.6649
            21  C1a C    21.1969  -12.8212
            22  C1a C    29.4186  -16.7270
            23  C1c C    35.4128  -15.8474
            24  C1c C    36.6002  -15.1490
            25  C6a C    34.1556  -15.1490
            26  O1a O    35.4128  -17.2443
            27  C6a C    37.7875  -15.8474
            28  O1a O    36.6002  -13.7521
            29  O6a O    32.9683  -15.8474
            30  O6a O    34.1556  -13.7521
            31  O6a O    39.0447  -15.1490
            32  O6a O    37.7875  -17.2443
BOND        35
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 1 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25   19  21 1
            26   16  22 1
            27   23  24 1
            28   23  25 1
            29   23  26 1 #Up
            30   24  27 1
            31   24  28 1 #Up
            32   25  29 1
            33   25  30 2
            34   27  31 1
            35   27  32 2


entry: D03826
name: --- - Physostigmine sulfate (USP) - Eserine sulfate (TN)
formula: (C15H21N3O2)2. H2SO4
activity: Cholinergic [ophthalmic]
kcf:
ATOM        45
            1   C1z C    33.2500  -17.1500
            2   C8y C    31.9900  -17.5700
            3   C1y C    34.0900  -18.2700
            4   C1x C    34.0200  -16.0300
            5   C1a C    32.4100  -16.0300
            6   C8y C    31.9900  -18.9700
            7   C8x C    30.7300  -16.8700
            8   N1y N    33.2500  -19.3900
            9   N1y N    35.4200  -17.8500
            10  C1x C    35.4200  -16.4500
            11  C8x C    30.7300  -19.6700
            12  C8y C    29.5400  -17.5700
            13  C1a C    33.8100  -20.7200
            14  C8x C    29.5400  -18.9700
            15  O7a O    28.3500  -16.8700
            16  C7a C    27.0900  -17.5700
            17  N1b N    25.9000  -16.8700
            18  O7a O    27.0900  -18.9700
            19  C1a C    24.7100  -17.5700
            20  C1a C    36.4700  -18.6900
            21  S4a S    43.2600  -18.2000
            22  O1d O    44.6600  -18.2000
            23  O1d O    41.8600  -18.2000
            24  O3c O    43.2600  -16.8000
            25  O3c O    43.2600  -19.6000
            26  C1z C    33.2500  -17.1500
            27  C8y C    31.9900  -17.5700
            28  C8y C    31.9900  -18.9700
            29  N1y N    33.2500  -19.3900
            30  C1y C    34.0900  -18.2700
            31  N1y N    35.4200  -17.8500
            32  C1x C    35.4200  -16.4500
            33  C1x C    34.0200  -16.0300
            34  C1a C    36.4700  -18.6900
            35  C1a C    33.8100  -20.7200
            36  C8x C    30.7300  -19.6700
            37  C8x C    29.5400  -18.9700
            38  C8y C    29.5400  -17.5700
            39  C8x C    30.7300  -16.8700
            40  O7a O    28.3500  -16.8700
            41  C7a C    27.0900  -17.5700
            42  N1b N    25.9000  -16.8700
            43  C1a C    24.7100  -17.5700
            44  O7a O    27.0900  -18.9700
            45  C1a C    32.4100  -16.0300
BOND        48
            1    21  22 1
            2    21  23 1
            3    21  24 2
            4    21  25 2
            5    16  17 1
            6    16  18 2
            7    17  19 1
            8     6   8 1
            9     9  10 1
            10   12  14 2
            11    1   2 1
            12    1   3 1
            13    1   4 1
            14    1   5 1 #Up
            15    2   6 1
            16    2   7 2
            17    3   8 1
            18    3   9 1
            19    4  10 1
            20    6  11 2
            21    7  12 1
            22    8  13 1
            23   11  14 1
            24   12  15 1
            25   15  16 1
            26    9  20 1
            27   41  42 1
            28   41  44 2
            29   42  43 1
            30   28  29 1
            31   31  32 1
            32   38  37 2
            33   26  27 1
            34   26  30 1
            35   26  33 1
            36   26  45 1 #Up
            37   27  28 1
            38   27  39 2
            39   30  29 1
            40   30  31 1
            41   33  32 1
            42   28  36 2
            43   39  38 1
            44   29  35 1
            45   36  37 1
            46   38  40 1
            47   40  41 1
            48   31  34 1


entry: D03827
name: --- - Dihydroxyaluminum sodium carbonate (USP) - Rolaids (TN)
formula: CH2AlO5. Na
activity: Antacid
remark: Therapeutic category: 2343
kcf:
ATOM        8
            1   Z   Al   14.7700  -12.5300
            2   O7a O    15.9824  -13.2300
            3   O1a O    13.5576  -13.2300
            4   O1a O    14.7700  -11.1300
            5   C6a C    17.1779  -12.5396
            6   O0  O    18.3653  -13.2251 #-
            7   O6a O    17.1780  -11.1303
            8   Z   Na   20.7900  -13.3000 #+
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: D03828
name: --- - Pemetrexed disodium (USAN) - Alimta (TN)
formula: C20H19N5O6. 2Na
activity: Antineoplastic [specific thymidylate synthase inhibitor]
kcf:
ATOM        33
            1   C8x C    32.0535  -18.1944
            2   C8y C    32.0535  -19.5940
            3   C8x C    33.2656  -20.2938
            4   C8x C    34.4778  -19.5940
            5   C8y C    34.4778  -18.1944
            6   C8x C    33.2656  -17.4946
            7   C1b C    30.8415  -20.2938
            8   C1b C    29.6293  -19.5940
            9   C8y C    28.4173  -20.2938
            10  C8y C    27.1364  -19.7236
            11  C8y C    26.1982  -20.7655
            12  N4x N    26.8993  -21.9797
            13  C8x C    28.2707  -21.6882
            14  C8y C    26.7040  -18.3924
            15  N4x N    25.3349  -18.1014
            16  C8y C    24.3967  -19.1434
            17  N5x N    24.8292  -20.4745
            18  O5x O    27.6480  -17.3435
            19  N1a N    23.0618  -18.8602
            20  C5a C    35.7149  -17.4946
            21  N1b N    36.9271  -18.1944
            22  C1c C    38.1391  -17.4946
            23  C1b C    39.3512  -18.1944
            24  C1b C    40.5634  -17.4946
            25  C6a C    41.7754  -18.1944
            26  O0  O    42.9875  -17.4946 #-
            27  O5a O    35.7211  -16.0953
            28  C6a C    38.1391  -16.0950
            29  O0  O    39.3533  -15.3940 #-
            30  O6a O    36.9291  -15.3964
            31  O6a O    41.7754  -19.5940
            32  Z   Na   41.2910  -15.3252 #+
            33  Z   Na   45.0699  -17.4946 #+
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     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   14  18 2
            21   16  19 1
            22    5  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   20  27 2
            30   22  28 1 #Down
            31   28  29 1
            32   28  30 2
            33   25  31 2


entry: D03829
name: --- - Peramivir (USAN)
formula: C15H28N4O4. 3H2O
activity: Treatment and prevention of influenza A and B viruses [neuroaminidase inhibitor]
remark: Therapeutic category: 6250
kcf:
ATOM        26
            1   C1y C    33.2272  -18.0442
            2   N1b N    32.0159  -18.7436
            3   C2c C    30.8045  -18.0442
            4   N1a N    29.5932  -18.7436
            5   N2a N    30.8045  -16.6456
            6   C1y C    34.5051  -18.6131
            7   C1y C    35.4410  -17.5736
            8   C1y C    34.7417  -16.3623
            9   C1x C    33.3734  -16.6531
            10  C1c C    34.7929  -19.9684
            11  N1b N    33.7212  -20.9326
            12  C5a C    34.0070  -22.2799
            13  O5a O    35.3362  -22.7124
            14  C1a C    32.9461  -23.2341
            15  C1c C    36.1080  -20.3965
            16  C1b C    37.1280  -19.4794
            17  C1a C    38.4819  -19.9199
            18  C1b C    36.4027  -21.7865
            19  C1a C    37.7166  -22.2146
            20  O1a O    36.8539  -17.7225
            21  C6a C    35.3131  -15.0784
            22  O6a O    36.7130  -14.9310
            23  O6a O    34.5084  -13.9714
            24  O0  O    44.8000  -18.7600
            25  O0  O    44.8000  -18.7600
            26  O0  O    44.8000  -18.7600
BOND        23
            1     1   2 1 #Down
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1   9 1
            10    6  10 1
            11   10  11 1 #Down
            12   11  12 1
            13   12  13 2
            14   12  14 1
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   15  18 1
            19   18  19 1
            20    7  20 1 #Up
            21    8  21 1 #Down
            22   21  22 2
            23   21  23 1


entry: D03830
name: --- - Diltiazem malate (USAN) - Tiamate (TN)
formula: C22H26N2O4S. C4H6O5
activity: Antihypertensive
kcf:
ATOM        38
            1   O6a O    34.0743  -12.2942
            2   C6a C    35.2673  -12.9960
            3   C1c C    36.4603  -12.2942
            4   C1b C    37.6533  -12.9960
            5   O1a O    36.4603  -10.8907
            6   C6a C    38.8463  -12.2942
            7   O6a O    40.0393  -12.9960
            8   O6a O    38.8463  -10.8907
            9   O6a O    35.2673  -14.3995
            10  C5x C    27.3293  -15.0813
            11  C1y C    26.4860  -13.9702
            12  C1y C    26.8217  -12.6115
            13  S2x S    28.0844  -12.0327
            14  N1y N    28.7370  -15.0366
            15  C8y C    29.3397  -12.6558
            16  C8y C    29.6266  -14.0264
            17  C8x C    30.9596  -14.4641
            18  C8x C    32.0052  -13.5284
            19  C8x C    31.7185  -12.1578
            20  C8x C    30.3852  -11.7201
            21  O5x O    26.6066  -16.2826
            22  C1b C    29.4160  -16.3330
            23  C8y C    25.8132  -11.6418
            24  C8x C    25.8132  -10.2399
            25  C8x C    24.5991   -9.5390
            26  C8y C    23.3850  -10.2399
            27  C8x C    23.3850  -11.6418
            28  C8x C    24.5991  -12.3428
            29  O2a O    22.1882   -9.5487
            30  C1a C    21.0032  -10.2327
            31  O7a O    25.1254  -14.2508
            32  C7a C    24.6867  -15.5726
            33  C1a C    23.3018  -15.8579
            34  O7a O    25.6068  -16.6076
            35  C1b C    30.8405  -16.2886
            36  N1c N    31.5091  -17.5659
            37  C1a C    32.9435  -17.5909
            38  C1a C    30.7826  -18.7741
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     2   9 2
            9    12  13 1
            10   10  14 1
            11   13  15 1
            12   11  12 1
            13   14  16 1
            14   10  11 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21   10  21 2
            22   14  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   12  23 1 #Down
            30   26  29 1
            31   29  30 1
            32   11  31 1 #Down
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   22  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 1


entry: D03831
name: --- - Dimefadane (USAN)
formula: C17H19N
activity: Analgesic
kcf:
ATOM        18
            1   C8x C    27.1156  -13.8873
            2   C8x C    27.1156  -15.2896
            3   C8x C    28.3300  -15.9908
            4   C8y C    29.5445  -15.2896
            5   C8y C    29.5445  -13.8873
            6   C8x C    28.3300  -13.1862
            7   C1y C    30.8782  -15.7229
            8   C1x C    31.7024  -14.5885
            9   C1y C    30.8782  -13.4540
            10  N1c N    30.8782  -12.0540
            11  C1a C    32.0905  -11.3541
            12  C1a C    29.6535  -11.3471
            13  C8y C    30.8782  -17.1229
            14  C8x C    29.6479  -17.8329
            15  C8x C    29.6476  -19.2329
            16  C8x C    30.8599  -19.9332
            17  C8x C    32.0902  -19.2232
            18  C8x C    32.0904  -17.8232
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1


entry: D03833
name: --- - Indinavir (USAN)
formula: C36H47N5O4. H2O
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        46
            1   C8y C    41.2300  -18.4100
            2   C1y C    40.1800  -17.5000
            3   C8y C    42.4900  -17.7100
            4   C8x C    41.2300  -19.8100
            5   C1y C    40.7400  -16.1700
            6   N1b N    38.9900  -18.2000
            7   C1x C    42.1400  -16.3100
            8   C8x C    43.6800  -18.4100
            9   C8x C    42.4900  -20.5100
            10  O1a O    40.0400  -14.9800
            11  C5a C    37.6600  -17.4300
            12  C8x C    43.6800  -19.8100
            13  C1c C    36.4700  -18.1300
            14  O5a O    37.6600  -16.0300
            15  C1b C    36.4700  -19.5300
            16  C1b C    35.2800  -17.4300
            17  C8y C    37.6600  -20.2300
            18  C1c C    34.0200  -18.1300
            19  C8x C    37.6600  -21.6300
            20  C8x C    38.8500  -19.5300
            21  C1b C    32.8300  -17.4300
            22  O1a O    34.0200  -19.5300
            23  C8x C    38.9200  -22.3300
            24  C8x C    40.1100  -20.2300
            25  N1y N    31.6400  -18.1300
            26  C8x C    40.1100  -21.6300
            27  C1y C    30.3800  -17.4300
            28  C1x C    31.6400  -19.5300
            29  C1x C    29.1900  -18.1300
            30  C5a C    30.3800  -16.0300
            31  C1x C    30.3800  -20.2300
            32  N1y N    29.1900  -19.5300
            33  N1b N    29.1900  -15.3300
            34  O5a O    31.6400  -15.3300
            35  C1b C    28.0000  -20.2300
            36  C1d C    28.0000  -16.0300
            37  C8y C    26.7400  -19.5300
            38  C1a C    26.6700  -16.8000
            39  C1a C    28.5600  -16.9400
            40  C1a C    27.3000  -14.9100
            41  C8x C    26.7400  -18.1300
            42  C8x C    25.5500  -20.2300
            43  C8x C    25.5500  -17.4300
            44  N5x N    24.3600  -19.5300
            45  C8x C    24.3600  -18.1300
            46  O0  O    48.1600  -18.2000
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2


entry: D03835
name: --- - Fosamprenavir calcium (USAN) - Lexiva (TN)
formula: C25H34N3O9PS. Ca
activity: Antiviral [HIV protease inhibitor]
remark: Therapeutic category: 6250
kcf:
ATOM        40
            1   N1c N    29.3300  -16.0300
            2   C1b C    30.5200  -15.3300
            3   S4a S    27.7900  -15.3300
            4   C1c C    31.7800  -16.0300
            5   C8y C    26.3200  -16.0300
            6   C1c C    32.9700  -15.3300
            7   C1b C    32.9700  -13.9300
            8   N1b N    34.1600  -16.0300
            9   C8y C    31.7800  -13.2300
            10  C7a C    35.3500  -15.3300
            11  C8x C    30.5200  -13.9300
            12  C8x C    31.7800  -11.8300
            13  O7a O    36.6100  -16.0300
            14  O7a O    35.3500  -13.9300
            15  C8x C    29.3300  -13.2300
            16  C8x C    30.5200  -11.1300
            17  C1y C    37.8000  -15.4000
            18  C8x C    29.3300  -11.8300
            19  C8x C    26.3200  -17.4300
            20  C8x C    25.1300  -18.1300
            21  C8y C    23.9400  -17.4300
            22  C8x C    23.9400  -16.0300
            23  C8x C    25.1300  -15.3300
            24  N1a N    22.6800  -18.2000
            25  C1b C    29.3300  -18.0600
            26  O2b O    31.7100  -18.1300
            27  P1b P    32.9700  -18.9000
            28  O0  O    34.0900  -19.5300 #-
            29  O3c O    28.7700  -14.3500
            30  O3c O    26.8100  -14.3500
            31  O0  O    32.2700  -20.0900 #-
            32  O3b O    33.6700  -17.7100
            33  C1c C    28.1400  -18.7600
            34  C1a C    28.1400  -20.1600
            35  C1a C    26.9500  -18.0600
            36  C1x C    37.8000  -14.0000
            37  C1x C    39.1300  -15.8200
            38  C1x C    39.9700  -14.7000
            39  O2x O    39.1300  -13.5800
            40  Z   Ca   36.0500  -19.6000 #2+
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   17  13 1 #Down
            17   15  18 2
            18   16  18 1
            19    5  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24    5  23 1
            25   21  24 1
            26    1  25 1
            27    4  26 1 #Down
            28   26  27 1
            29   27  28 1
            30    3  29 2
            31    3  30 2
            32   27  31 1
            33   27  32 2
            34   25  33 1
            35   33  34 1
            36   33  35 1
            37   17  36 1
            38   17  37 1
            39   37  38 1
            40   38  39 1
            41   36  39 1


entry: D03836
name: --- - Dimepranol acedoben (USAN)
formula: C9H9NO3. C5H13NO
activity: Immunomodulator
kcf:
ATOM        20
            1   C1b C    21.5023  -13.8017
            2   N1c N    22.6533  -14.5709
            3   C1c C    20.2702  -14.4205
            4   C1a C    22.7055  -15.9533
            5   C1a C    19.0499  -13.7958
            6   C1a C    23.9942  -13.8768
            7   O1a O    20.3348  -15.8196
            8   C8y C    13.4112  -14.9570
            9   C6a C    14.6255  -15.6518
            10  C8x C    13.4112  -13.5500
            11  C8x C    12.1967  -15.6577
            12  O6a O    15.8399  -14.9570
            13  O6a O    14.6255  -17.0589
            14  C8x C    12.1967  -12.8435
            15  C8x C    10.9881  -14.9628
            16  C8y C    10.9823  -13.5500
            17  N1b N     9.7621  -12.8494
            18  C5a C     8.5595  -13.5500
            19  C1a C     7.3510  -12.8494
            20  O5a O     8.5615  -14.9798
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     2   6 1
            6     3   7 1
            7     8   9 1
            8     8  10 1
            9     8  11 2
            10    9  12 1
            11    9  13 2
            12   10  14 2
            13   11  15 1
            14   14  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   15  16 2
            19   18  20 2


entry: D03837
name: --- - Fosamprenavir sodium (USAN)
formula: C25H34N3O9PS. 2Na
activity: Antiviral [HIV protease inhibitor]
remark: Therapeutic category: 6250
kcf:
ATOM        41
            1   N1c N    28.1400  -16.0300
            2   C1b C    29.3300  -15.3300
            3   S4a S    26.6700  -15.3300
            4   C1c C    30.5200  -16.0300
            5   C8y C    25.2000  -16.0300
            6   C1c C    31.7100  -15.3300
            7   C1b C    31.7100  -14.0000
            8   N1b N    32.7600  -16.0300
            9   C8y C    30.5200  -13.3700
            10  C7a C    33.9500  -15.3300
            11  C8x C    29.3300  -14.0000
            12  C8x C    30.5200  -11.9700
            13  O7a O    35.1400  -16.0300
            14  O7a O    33.9500  -14.0000
            15  C8x C    28.1400  -13.3700
            16  C8x C    29.3300  -11.2700
            17  C1y C    36.3300  -15.4000
            18  C8x C    28.1400  -11.9700
            19  C8x C    25.2000  -17.3600
            20  C8x C    24.0800  -18.0600
            21  C8y C    22.8900  -17.3600
            22  C8x C    22.8900  -16.0300
            23  C8x C    24.0800  -15.3300
            24  N1a N    21.7000  -18.1300
            25  C1b C    28.1400  -17.9900
            26  O2b O    30.4500  -18.0600
            27  P1b P    31.7100  -18.7600
            28  O0  O    32.6900  -19.3900 #-
            29  O3c O    27.5800  -14.3500
            30  O3c O    25.6900  -14.3500
            31  O0  O    31.0100  -19.9500 #-
            32  O3b O    32.2700  -17.6400
            33  C1c C    27.0200  -18.6200
            34  C1a C    27.0200  -20.0200
            35  C1a C    25.8300  -17.9900
            36  C1x C    36.3300  -14.0700
            37  C1x C    37.5900  -15.8200
            38  C1x C    38.4300  -14.7000
            39  O2x O    37.5900  -13.7200
            40  Z   Na   30.5200  -21.2100 #+
            41  Z   Na   34.3700  -19.5300 #+
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   17  13 1 #Down
            17   15  18 2
            18   16  18 1
            19    5  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24    5  23 1
            25   21  24 1
            26    1  25 1
            27    4  26 1 #Down
            28   26  27 1
            29   27  28 1
            30    3  29 2
            31    3  30 2
            32   27  31 1
            33   27  32 2
            34   25  33 1
            35   33  34 1
            36   33  35 1
            37   17  36 1
            38   17  37 1
            39   37  38 1
            40   38  39 1
            41   36  39 1


entry: D03838
name: --- - Dimethadione (USAN)
formula: C5H7NO3
activity: Anticonvulsant
kcf:
ATOM        9
            1   C1z C    20.6250  -16.2680
            2   C5x C    21.0633  -17.6004
            3   O7x O    21.7646  -15.4441
            4   C1a C    19.6316  -15.2688
            5   C1a C    19.4094  -16.9576
            6   N1x N    22.4599  -17.6004
            7   O5x O    20.2451  -18.7284
            8   C7x C    22.8983  -16.2680
            9   O7x O    24.2248  -15.8415
BOND        9
            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     8   9 2
            9     6   8 1


entry: D03839
name: --- - Droxinavir hydrochloride (USAN)
formula: C29H51N5O4. HCl
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        39
            1   N1c N    31.0645  -19.3102
            2   C1b C    32.2540  -18.6105
            3   C1c C    33.5134  -19.3102
            4   C1c C    34.7028  -18.6105
            5   C1b C    34.7028  -17.2112
            6   N1b N    35.8922  -19.3102
            7   C8y C    33.5134  -16.5115
            8   C5a C    37.0816  -18.6105
            9   C8x C    32.2540  -17.2112
            10  C8x C    33.5134  -15.1122
            11  C1c C    38.3410  -19.3102
            12  O5a O    37.0816  -17.2112
            13  C8x C    31.0645  -16.5115
            14  C8x C    32.2540  -14.4125
            15  C8x C    31.0645  -15.1122
            16  O1a O    33.4434  -20.7095
            17  C5a C    29.8676  -18.6200
            18  N1b N    28.6551  -19.3200
            19  O5a O    29.8672  -17.2202
            20  C1d C    27.4240  -18.6090
            21  C1a C    26.2188  -19.3047
            22  C1a C    27.4240  -17.2090
            23  C1a C    26.2116  -17.9090
            24  C1b C    31.0645  -20.7102
            25  C1b C    29.8596  -21.4060
            26  C1c C    29.8596  -22.8060
            27  C1a C    28.6643  -23.4965
            28  C1a C    31.1010  -23.5225
            29  N1b N    39.5512  -18.5844
            30  C1d C    38.3410  -20.7102
            31  C1a C    37.1387  -21.4045
            32  C1a C    39.5720  -21.4208
            33  C1a C    38.3410  -22.2502
            34  C5a C    40.7595  -19.2551
            35  C1b C    41.9477  -18.5419
            36  O5a O    40.7130  -20.6493
            37  N1b N    43.1616  -19.2157
            38  C1a C    44.3671  -18.4921
            39  X   Cl   48.8600  -18.5500
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1 #Down
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   13  15 2
            15   14  15 1
            16    3  16 1 #Down
            17    1  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24    1  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1
            29   11  29 1
            30   11  30 1 #Up
            31   30  31 1
            32   30  32 1
            33   30  33 1
            34   29  34 1
            35   34  35 1
            36   34  36 2
            37   35  37 1
            38   37  38 1


entry: D03840
name: --- - Palinavir (USAN)
formula: C41H52N6O5
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        52
            1   C8x C    21.8763  -17.2540
            2   C8x C    21.8763  -18.6570
            3   C8x C    23.0688  -19.3585
            4   C8y C    24.3315  -18.6570
            5   C8y C    24.3315  -17.2540
            6   C8x C    23.0688  -16.5525
            7   N5x N    25.5240  -19.3585
            8   C8y C    26.7165  -18.6570
            9   C8x C    26.7165  -17.2540
            10  C8x C    25.5240  -16.5525
            11  C5a C    27.9091  -19.3585
            12  N1b N    29.1718  -18.6570
            13  C1c C    30.3643  -19.3585
            14  C5a C    31.5568  -18.6570
            15  N1b N    32.8195  -19.3585
            16  C1c C    34.0121  -18.6570
            17  C1c C    35.2046  -19.3585
            18  C1b C    36.4673  -18.6570
            19  N1y N    37.6598  -19.3585
            20  O5a O    27.9091  -20.7615
            21  C1c C    30.3643  -20.7615
            22  C1a C    31.5568  -21.4630
            23  C1a C    29.1718  -21.4630
            24  O5a O    31.5568  -17.2540
            25  C1b C    34.0121  -17.2540
            26  C8y C    35.2046  -16.5525
            27  O1a O    35.2046  -20.7615
            28  C1x C    37.6598  -20.7615
            29  C1x C    38.8524  -21.4630
            30  C1y C    40.1150  -20.7615
            31  C1x C    40.1150  -19.3585
            32  C1y C    38.8524  -18.6570
            33  O2a O    41.3076  -21.4630
            34  C1b C    42.5001  -20.7615
            35  C8y C    43.6926  -21.4630
            36  C8x C    43.6926  -22.8659
            37  C8x C    44.9553  -23.5674
            38  N5x N    46.1479  -22.8659
            39  C8x C    46.1479  -21.4630
            40  C8x C    44.9553  -20.7615
            41  C5a C    38.8524  -17.2540
            42  C8x C    36.4673  -15.8510
            43  C8x C    36.4673  -14.4480
            44  C8x C    35.2747  -13.7466
            45  C8x C    34.0822  -14.4480
            46  C8x C    34.0822  -15.8510
            47  N1b N    40.0449  -16.5525
            48  O5a O    37.6598  -16.5525
            49  C1d C    41.2374  -17.2540
            50  C1a C    42.4300  -16.5525
            51  C1a C    41.2374  -18.6570
            52  C1a C    42.5001  -17.9555
BOND        56
            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 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   11  20 2
            22   13  21 1 #Down
            23   21  22 1
            24   21  23 1
            25   14  24 2
            26   16  25 1 #Up
            27   25  26 1
            28   17  27 1 #Up
            29   19  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   19  32 1
            35   30  33 1 #Down
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   32  41 1 #Down
            45   26  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  26 1
            51   41  47 1
            52   41  48 2
            53   47  49 1
            54   49  50 1
            55   49  51 1
            56   49  52 1


entry: D03842
name: --- - Telinavir (USAN)
formula: C33H44N6O5
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        44
            1   C8x C    21.9100  -17.2200
            2   C8x C    21.9100  -18.6900
            3   C8x C    23.1000  -19.3900
            4   C8y C    24.3600  -18.6900
            5   C8y C    24.3600  -17.2200
            6   C8x C    23.1000  -16.5200
            7   N5x N    25.5500  -19.3900
            8   C8y C    26.7400  -18.6900
            9   C8x C    26.7400  -17.2200
            10  C8x C    25.5500  -16.5200
            11  C5a C    27.9300  -19.3900
            12  N1b N    29.1900  -18.6900
            13  C1c C    30.3800  -19.3900
            14  C5a C    31.5700  -18.6900
            15  N1b N    32.8300  -19.3900
            16  C1c C    34.0200  -18.6900
            17  C1c C    35.2100  -19.3900
            18  C1b C    36.4700  -18.6900
            19  N1c N    37.6600  -19.3900
            20  O5a O    27.9300  -20.7900
            21  O5a O    31.5700  -17.2200
            22  C1b C    34.0200  -17.2200
            23  C8y C    35.2100  -16.5200
            24  O1a O    35.2100  -20.7900
            25  N1b N    40.1100  -19.3900
            26  C5a C    38.8500  -18.6900
            27  C8x C    36.4700  -15.8200
            28  C8x C    36.4700  -14.4200
            29  C8x C    35.2800  -13.7200
            30  C8x C    34.0900  -14.4200
            31  C8x C    34.0900  -15.8200
            32  C1b C    30.3800  -20.7900
            33  C5a C    31.5924  -21.4900
            34  N1a N    32.7879  -20.7996
            35  O5a O    31.5925  -22.8898
            36  O5a O    38.8328  -17.2901
            37  C1b C    37.6600  -21.1400
            38  C1c C    38.8724  -21.8400
            39  C1a C    40.0679  -21.2196
            40  C1a C    38.8725  -23.2398
            41  C1d C    41.3107  -18.6701
            42  C1a C    42.5346  -19.3500
            43  C1a C    41.2878  -17.2901
            44  C1a C    42.5232  -17.9701
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     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 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   11  20 2
            22   14  21 2
            23   16  22 1 #Up
            24   22  23 1
            25   17  24 1 #Up
            26   25  26 1
            27   19  26 1
            28   23  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  23 1
            34   13  32 1 #Down
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   26  36 2
            39   19  37 1
            40   37  38 1
            41   38  39 1
            42   38  40 1
            43   25  41 1
            44   41  42 1
            45   41  43 1
            46   41  44 1


entry: D03843
name: --- - Tipranavir disodium (USAN)
formula: C31H31F3N2O5S. 2Na
activity: Antiviral [protease inhibitor]
remark: Therapeutic category: 6250
kcf:
ATOM        44
            1   C8x C    28.7000  -21.4900
            2   C8y C    28.7000  -20.0900
            3   N5x N    27.5100  -19.3900
            4   C8x C    26.2500  -20.0900
            5   C8y C    26.2500  -21.4900
            6   C8x C    27.5100  -22.1900
            7   C1d C    25.0600  -22.1900
            8   X   F    23.8000  -22.8900
            9   X   F    24.3600  -21.0000
            10  X   F    25.7600  -23.3800
            11  S4a S    29.8900  -19.3900
            12  N0  N    31.0800  -20.0900 #-
            13  O3c O    30.8700  -18.4100
            14  O3c O    28.9100  -18.4100
            15  C8y C    32.2700  -19.3900
            16  C8x C    33.4600  -20.0900
            17  C8y C    34.7200  -19.3900
            18  C8x C    34.7200  -17.9900
            19  C8x C    33.5300  -17.2900
            20  C8x C    32.2700  -17.9900
            21  C1c C    35.9100  -20.0900
            22  C2y C    37.1700  -19.3900
            23  C7x C    38.3600  -20.0900
            24  O7x O    39.6200  -19.3900
            25  C1z C    39.6200  -17.9900
            26  C1x C    38.3600  -17.2900
            27  C2y C    37.1700  -17.9900
            28  C8y C    42.4200  -15.6100
            29  C8x C    43.8200  -15.6100
            30  C8x C    44.5200  -14.4200
            31  C8x C    43.8200  -13.1600
            32  C8x C    42.4200  -13.1600
            33  C8x C    41.7200  -14.4200
            34  C1b C    41.7200  -16.8000
            35  C1b C    40.3200  -16.8000
            36  C1b C    41.0200  -17.9900
            37  C1b C    41.7200  -19.1800
            38  C1a C    43.1200  -19.1800
            39  O7x O    38.3600  -21.4900
            40  O0  O    35.9800  -17.2900 #-
            41  C1b C    35.9100  -21.4900
            42  C1a C    34.6500  -22.1900
            43  Z   Na   30.9400  -21.7700 #+
            44  Z   Na   35.7700  -15.1200 #+
BOND        45
            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    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 2
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   28  34 1
            37   34  35 1
            38   25  35 1 #Up
            39   25  36 1 #Down
            40   36  37 1
            41   37  38 1
            42   23  39 2
            43   27  40 1
            44   21  41 1 #Down
            45   41  42 1


entry: D03844
name: --- - Phenytoin - phenobarbital - caffeine and sodium benzoate - Hydantol F (TN)
remark: Therapeutic category: 1139
comment:
Mixture of Phenytoin [DR:D00512], Phenobarbital [DR:D00506] and Caffeine and sodium benzoate [DR:D02409]


entry: D03845
name: --- - Sezolamide hydrochloride (USAN)
formula: C11H18N2O4S3. HCl
activity: Carbonic anhydrase inhibitor
kcf:
ATOM        21
            1   C8y C    34.6764  -16.2898
            2   C8y C    34.6764  -17.6939
            3   S2x S    35.8699  -15.6579
            4   S2x S    33.4126  -15.8685
            5   C1y C    35.8699  -18.3960
            6   C8x C    33.4126  -18.1152
            7   C1x C    37.0635  -16.2898
            8   O3c O    34.6062  -14.7452
            9   O3c O    36.9933  -14.8154
            10  C8y C    32.5701  -16.9918
            11  C1x C    37.0635  -17.6939
            12  N1b N    35.8699  -19.8002
            13  S4a S    31.1659  -16.9918
            14  C1b C    37.0635  -20.4321
            15  N1a N    31.1659  -18.6067
            16  O3c O    31.1659  -15.6579
            17  O3c O    29.7617  -16.9918
            18  C1c C    37.0635  -21.8363
            19  C1a C    35.8699  -22.5384
            20  C1a C    38.2570  -22.5384
            21  X   Cl   42.2800  -17.9200
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6  10 2
            19    7  11 1
            20   18  19 1
            21   18  20 1


entry: D03846
name: --- - Dimethyl fumarate (USAN)
formula: C6H8O4
activity: Immunomodulator
kcf:
ATOM        10
            1   C7a C    19.9506  -16.6590
            2   C2b C    21.1616  -17.3610
            3   O7a O    18.7397  -17.3610
            4   O7a O    19.9506  -15.2609
            5   C2b C    22.3784  -16.6590
            6   C7a C    23.5894  -17.3610
            7   O7a O    24.8003  -16.6590
            8   O7a O    23.5894  -18.7591
            9   C1a C    25.9991  -17.3484
            10  C1a C    17.5409  -16.6716
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     3  10 1


entry: D03847
name: --- - Dimoxamine hydrochloride (USAN)
formula: C13H21NO2. HCl
activity: Memory adjuvant
kcf:
ATOM        17
            1   C8y C    32.2500  -18.2610
            2   C8y C    33.4770  -18.9388
            3   C1b C    32.2500  -16.8703
            4   C8x C    31.0638  -18.9916
            5   C8x C    33.4421  -20.3355
            6   O2a O    34.6692  -18.2670
            7   C1c C    33.4653  -16.1750
            8   C8y C    31.0929  -20.3940
            9   C8y C    32.3142  -21.0601
            10  C1a C    35.8845  -18.9682
            11  C1b C    34.6749  -16.8763
            12  O2a O    29.8309  -21.0601
            13  C1a C    28.6155  -20.3646
            14  C1a C    32.3450  -22.4379
            15  C1a C    35.9087  -16.1672
            16  N1a N    33.4688  -14.7499
            17  X   Cl   39.3963  -18.8980
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13    8   9 2
            14    9  14 1
            15   11  15 1
            16    7  16 1 #Down


entry: D03848
name: --- - Dinsed (USAN)
formula: C14H14N4O8S2
activity: Coccidiostat [for poultry]
kcf:
ATOM        28
            1   C8x C    25.6241  -18.0585
            2   C8x C    24.4536  -18.7356
            3   C8y C    25.6185  -16.7099
            4   C8x C    23.2772  -18.0585
            5   C8x C    24.4478  -16.0327
            6   S4a S    26.7890  -16.0327
            7   C8y C    23.2772  -16.7099
            8   N1b N    28.1376  -15.1376
            9   O3c O    27.5006  -17.1862
            10  O3c O    26.0890  -14.7303
            11  N2b N    22.1123  -16.0271 #+
            12  O3a O    20.9360  -16.7099
            13  O0  O    22.1123  -14.6786 #-
            14  C1b C    29.3535  -15.7421
            15  C1b C    30.4893  -14.9887
            16  N1b N    31.7556  -15.6184
            17  S4a S    32.9025  -14.8575
            18  C8y C    34.0946  -14.1692
            19  O3c O    32.1912  -13.7088
            20  O3c O    33.6404  -16.0492
            21  C8x C    35.2967  -14.8632
            22  C8y C    36.4889  -14.1749
            23  C8x C    36.4888  -12.7984
            24  C8x C    35.2866  -12.1044
            25  C8x C    34.0945  -12.7927
            26  N2b N    37.6995  -14.8739 #+
            27  O3a O    37.6995  -16.2460
            28  O0  O    39.2297  -13.8727 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13    5   7 2
            14    8  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   17  20 2
            21   18  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   18  25 1
            27   22  26 1
            28   26  27 2
            29   26  28 1


entry: D03850
name: --- - Diotyrosine I 125 (USAN)
formula: C9H9I2NO3
activity: Radioactive agent
kcf:
ATOM        15
            1   C8y C    22.4123  -16.3190
            2   C8x C    22.4123  -17.7197
            3   C8x C    23.6730  -15.6186
            4   C1b C    21.2216  -15.6186
            5   C8y C    23.6730  -18.4201
            6   C8y C    24.8636  -16.3190
            7   C1c C    20.0310  -16.3190
            8   C8y C    24.8636  -17.7197
            9   X   I    23.6730  -19.8209
            10  X   I    26.0543  -15.6186
            11  C6a C    18.7703  -15.6186
            12  N1a N    20.0310  -17.7197
            13  O1a O    26.0543  -18.4201
            14  O6a O    17.5796  -16.3190
            15  O6a O    18.7703  -14.2178
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1


entry: D03851
name: --- - Dioxadrol hydrochloride (USAN)
formula: C20H23NO2. HCl
activity: Antidepressant
kcf:
ATOM        24
            1   C8x C    30.9723  -17.1192
            2   C8x C    30.9723  -18.5216
            3   C8x C    29.7803  -19.2228
            4   C8x C    28.5181  -18.5216
            5   C8y C    28.5181  -17.1192
            6   C8x C    29.7803  -16.4180
            7   C8x C    26.1341  -18.5216
            8   C8y C    26.1341  -17.1192
            9   C1z C    27.3261  -16.4180
            10  C8x C    24.8719  -19.2228
            11  C8x C    23.6799  -18.5216
            12  C8x C    23.6799  -17.1192
            13  C8x C    24.8719  -16.4180
            14  O2x O    26.2042  -15.5765
            15  C1x C    26.6249  -14.2443
            16  C1y C    28.0273  -14.2443
            17  O2x O    28.4480  -15.5765
            18  C1y C    28.8687  -13.1223
            19  C1x C    30.2711  -13.1223
            20  N1x N    28.1675  -11.9303
            21  C1x C    28.8687  -10.7383
            22  C1x C    30.2711  -10.7383
            23  C1x C    30.9723  -11.9303
            24  X   Cl   32.7954  -15.5064
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1


entry: D03853
name: --- - Dioxybenzone (USP)
formula: C14H12O4
activity: Ultraviolet screen
remark: Same as: C14283
comment: Component of Solaquin forte (TN)
kcf:
ATOM        18
            1   C8x C    38.9200  -18.6200
            2   C8x C    38.9200  -20.0200
            3   C8y C    37.7300  -17.9900
            4   C8x C    37.7300  -20.7200
            5   C8x C    32.9000  -20.7200
            6   C8y C    34.0900  -20.0200
            7   C8x C    31.6400  -18.6200
            8   C8y C    31.6400  -20.0200
            9   C8y C    36.4700  -18.6200
            10  C8y C    34.0900  -18.6200
            11  C8x C    36.4700  -20.0200
            12  C8x C    32.9000  -17.9900
            13  C5a C    35.2800  -17.9900
            14  O5a O    35.2800  -16.5900
            15  O2a O    30.4500  -20.7200
            16  O1a O    37.7300  -16.5900
            17  O1a O    35.2800  -20.7200
            18  C1a C    29.1900  -20.0200
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   9 2
            5     4  11 2
            6     5   6 2
            7     5   8 1
            8     6  10 1
            9     7   8 2
            10    7  12 1
            11    8  15 1
            12    9  11 1
            13    9  13 1
            14   10  12 2
            15   10  13 1
            16   13  14 2
            17    3  16 1
            18    6  17 1
            19   15  18 1


entry: D03854
name: --- - Diphenhydramine citrate (USP)
formula: C17H21NO. C6H8O7
activity: Antihistaminic
remark: Therapeutic category: 2642
comment: Component of Advil PM (TN)
kcf:
ATOM        32
            1   C1d C    36.2422  -15.4018
            2   C1b C    35.0410  -16.0923
            3   C1b C    37.4434  -16.0864
            4   C6a C    36.9267  -14.1946
            5   O1a O    35.5399  -14.1946
            6   C6a C    33.8455  -15.4075
            7   C6a C    37.4317  -17.4735
            8   O6a O    36.2248  -12.9878
            9   O6a O    38.3196  -14.1946
            10  O6a O    32.6444  -16.1040
            11  O6a O    33.9027  -14.0206
            12  O6a O    38.6332  -18.1697
            13  O6a O    36.2248  -18.1638
            14  C1c C    24.5247  -16.5156
            15  C8y C    23.3139  -17.2199
            16  C8y C    25.7415  -17.2199
            17  O2a O    24.5306  -15.1184
            18  C8x C    23.3139  -18.6230
            19  C8x C    22.1030  -16.5156
            20  C8x C    25.7358  -18.6230
            21  C8x C    26.9465  -16.5156
            22  C1b C    25.7415  -14.4140
            23  C8x C    22.1030  -19.3156
            24  C8x C    20.8862  -17.2199
            25  C8x C    26.9465  -19.3156
            26  C8x C    28.1632  -17.2199
            27  C8x C    20.8862  -18.6230
            28  C8x C    28.1573  -18.6230
            29  C1b C    26.9774  -15.1250
            30  N1c N    28.1739  -14.4316
            31  C1a C    29.3632  -15.1157
            32  C1a C    28.1717  -13.0227
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   18  23 2
            14   19  24 1
            15   20  25 1
            16   21  26 2
            17   23  27 1
            18   25  28 2
            19   24  27 2
            20   26  28 1
            21   14  15 1
            22   14  16 1
            23   14  17 1
            24   15  18 1
            25   15  19 2
            26   16  20 2
            27   16  21 1
            28   17  22 1
            29   22  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1


entry: D03859
name: --- - Diphenidol pamoate (USAN)
formula: (C21H27NO)2. C23H16O6
activity: Anti-emetic
kcf:
ATOM        75
            1   C1d C     6.5919  -10.0047
            2   C8y C     5.3901  -10.6988
            3   C8y C     7.8052  -10.6988
            4   C1b C     6.5977   -8.6163
            5   O1a O     5.2325   -9.1529
            6   C8x C     5.3901  -12.0872
            7   C8x C     4.1941  -10.0047
            8   C8x C     7.8635  -12.0872
            9   C8x C     9.0011  -10.0047
            10  C1b C     7.8052   -7.9221
            11  C8x C     4.1941  -12.7815
            12  C8x C     2.9925  -10.6988
            13  C8x C     8.9954  -12.7815
            14  C8x C    10.2730  -10.6988
            15  C1b C     7.8052   -6.5337
            16  C8x C     2.9925  -12.0872
            17  C8x C    10.2668  -12.0872
            18  N1y N     9.0071   -5.8453
            19  C1x C    10.2030   -6.5394
            20  C1x C     9.0011   -4.4570
            21  C1x C    11.4045   -5.8453
            22  C1x C    10.2086   -3.7626
            23  C1x C    11.4045   -4.4570
            24  C8x C    13.6079   -9.5274
            25  C8x C    13.6079  -10.9072
            26  C8x C    14.8027  -11.5970
            27  C8x C    15.9977  -10.9072
            28  C8y C    15.9977   -9.5274
            29  C8y C    14.8027   -8.8376
            30  C8y C    17.1925   -8.8376
            31  C8y C    17.1925   -7.4578
            32  C8y C    15.9977   -6.7680
            33  C8x C    14.8027   -7.4578
            34  C1b C    19.0793   -9.6666
            35  C8y C    20.6724   -8.8476
            36  C8y C    21.8420   -9.5229
            37  C8y C    23.0369   -8.8329
            38  C8x C    23.0369   -7.4532
            39  C8y C    21.8672   -6.7780
            40  C8y C    20.6723   -7.4679
            41  C8x C    21.8420  -10.9026
            42  C8x C    23.0370  -11.5924
            43  C8x C    24.2318  -10.9025
            44  C8x C    24.2318   -9.5228
            45  C6a C    15.9977   -5.3884
            46  O6a O    17.2111   -4.6877
            47  O6a O    14.8214   -4.7092
            48  C6a C    21.8670   -5.3883
            49  O6a O    20.6865   -4.7069
            50  O6a O    23.0762   -4.6899
            51  O1a O    18.3894   -6.7668
            52  O1a O    19.4522   -6.7634
            53  C1d C     6.5919  -10.0047
            54  C8y C     5.3901  -10.6988
            55  C8x C     5.3901  -12.0872
            56  C8x C     4.1941  -12.7815
            57  C8x C     2.9925  -12.0872
            58  C8x C     2.9925  -10.6988
            59  C8x C     4.1941  -10.0047
            60  C8y C     7.8052  -10.6988
            61  C8x C     7.8635  -12.0872
            62  C8x C     8.9954  -12.7815
            63  C8x C    10.2668  -12.0872
            64  C8x C    10.2730  -10.6988
            65  C8x C     9.0011  -10.0047
            66  C1b C     6.5977   -8.6163
            67  C1b C     7.8052   -7.9221
            68  C1b C     7.8052   -6.5337
            69  N1y N     9.0071   -5.8453
            70  C1x C    10.2030   -6.5394
            71  C1x C    11.4045   -5.8453
            72  C1x C    11.4045   -4.4570
            73  C1x C    10.2086   -3.7626
            74  C1x C     9.0011   -4.4570
            75  O1a O     5.2325   -9.1529
BOND        82
            1    24  25 2
            2    25  26 1
            3    26  27 2
            4    27  28 1
            5    28  29 2
            6    24  29 1
            7    28  30 1
            8    30  31 2
            9    31  32 1
            10   32  33 2
            11   29  33 1
            12   30  34 1
            13   34  35 1
            14   35  36 1
            15   36  37 2
            16   37  38 1
            17   38  39 2
            18   39  40 1
            19   35  40 2
            20   36  41 1
            21   41  42 2
            22   42  43 1
            23   43  44 2
            24   37  44 1
            25   32  45 1
            26   45  46 2
            27   45  47 1
            28   39  48 1
            29   48  49 2
            30   48  50 1
            31   31  51 1
            32   40  52 1
            33    1   2 1
            34    1   3 1
            35    1   4 1
            36    1   5 1
            37    2   6 1
            38    2   7 2
            39    3   8 2
            40    3   9 1
            41    4  10 1
            42    6  11 2
            43    7  12 1
            44    8  13 1
            45    9  14 2
            46   10  15 1
            47   11  16 1
            48   13  17 2
            49   15  18 1
            50   18  19 1
            51   18  20 1
            52   19  21 1
            53   20  22 1
            54   21  23 1
            55   12  16 2
            56   14  17 1
            57   22  23 1
            58   53  54 1
            59   53  60 1
            60   53  66 1
            61   53  75 1
            62   54  55 1
            63   54  59 2
            64   60  61 2
            65   60  65 1
            66   66  67 1
            67   55  56 2
            68   59  58 1
            69   61  62 1
            70   65  64 2
            71   67  68 1
            72   56  57 1
            73   62  63 2
            74   68  69 1
            75   69  70 1
            76   69  74 1
            77   70  71 1
            78   74  73 1
            79   71  72 1
            80   58  57 2
            81   64  63 1
            82   73  72 1


entry: D03860
name: --- - Diphenoxylate hydrochloride (USP)
formula: C30H32N2O2. HCl
activity: Antiperistaltic
comment: Component of Colonaid (TN)
kcf:
ATOM        35
            1   C8x C     4.2700  -21.9800
            2   C8x C     4.2700  -23.3800
            3   C8x C     5.4824  -24.0800
            4   C8x C     6.6949  -23.3800
            5   C8y C     6.6949  -21.9800
            6   C8x C     5.4824  -21.2800
            7   C8x C     9.1197  -23.3800
            8   C8y C     9.1197  -21.9800
            9   C1d C     7.9073  -21.2800
            10  C8x C    10.3322  -24.0800
            11  C8x C    11.5446  -23.3800
            12  C8x C    11.5446  -21.9800
            13  C8x C    10.3322  -21.2800
            14  C1b C     7.9073  -19.8800
            15  C1b C     9.1197  -19.1800
            16  C3b C     6.6949  -20.5800
            17  N3a N     5.4824  -19.8800
            18  N1y N     9.1197  -17.7800
            19  C1x C    10.3173  -17.0885
            20  C1x C    10.3172  -15.6885
            21  C1z C     9.1047  -14.9886
            22  C1x C     7.9071  -15.6801
            23  C1x C     7.9072  -17.0801
            24  C7a C     9.1046  -13.5800
            25  O7a O     7.8887  -12.8781
            26  O7a O    10.3135  -12.8819
            27  C8y C     6.8422  -13.7286
            28  C8x C     6.8422  -12.3286
            29  C8x C     5.6298  -11.6286
            30  C8x C     4.4174  -12.3286
            31  C8x C     4.4174  -13.7286
            32  C8x C     5.6298  -14.4286
            33  C1b C    11.5074  -13.5713
            34  C1a C    12.6955  -12.8853
            35  X   Cl   12.7400  -19.2500
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   15  14 1
            17    9  16 1
            18   16  17 3
            19   15  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 2
            28   24  26 1
            29   21  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 1
            37   33  34 1


entry: D03862
name: --- - Dipyrithione (USAN)
formula: C10H8N2O2S2
activity: Antifungal; Antibacterial
kcf:
ATOM        16
            1   C8x C     9.5900  -15.1900
            2   C8x C     9.5900  -16.5900
            3   C8x C    10.8024  -17.2900
            4   C8x C    12.0149  -16.5900
            5   C8y C    12.0149  -15.1900
            6   N5y N    10.8024  -14.4900 #+
            7   S3a S    13.2460  -14.4790
            8   S3a S    14.4512  -15.1747
            9   C8y C    15.6335  -14.4919
            10  C8x C    16.8275  -15.1812
            11  C8x C    18.0399  -14.4812
            12  C8x C    18.0399  -13.0812
            13  C8x C    16.8460  -12.3919
            14  N5y N    15.6335  -13.0919 #+
            15  O0  O    10.8024  -13.0902 #-
            16  O0  O    14.4027  -12.3811 #-
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    6  15 1
            17   14  16 1


entry: D03864
name: --- - Diquafosol tetrasodium (USAN) - Ins 365
formula: C18H22N4O23P4. (0O12P4. Na)4
activity: Enhancement of mucosal hydration in the treatment of chronic dry eye [P2Y2 receptor antagonist]
kcf:
ATOM        53
            1   C1y C    19.3913  -14.7717
            2   N4y N    18.0596  -14.3363
            3   O2x O    20.4880  -13.9708
            4   C1y C    19.8091  -16.1468
            5   C8y C    16.8521  -15.0521
            6   C8x C    18.0316  -12.9301
            7   C1y C    21.6282  -14.8063
            8   C1y C    21.2104  -16.1468
            9   O1a O    18.9822  -17.2695
            10  N4x N    15.6197  -14.3628
            11  O5x O    16.8673  -16.4466
            12  C8x C    16.8161  -12.2442
            13  C1b C    22.9599  -14.3711
            14  O1a O    22.0373  -17.2695
            15  C8y C    15.5977  -12.9582
            16  O2b O    23.9522  -15.3459
            17  O5x O    14.3705  -12.2878
            18  P1b P    25.9136  -15.3548
            19  O2c O    27.3062  -15.3633
            20  O0  O    25.9048  -16.7561 #-
            21  O3b O    25.9048  -13.9622
            22  C1b C    28.8668  -14.1334
            23  C1y C    30.0827  -14.7847
            24  C1y C    30.5371  -16.1000
            25  C1y C    31.9246  -16.0764
            26  C1y C    32.3309  -14.7496
            27  O2x O    31.1946  -13.9531
            28  N4y N    33.6565  -14.2938
            29  O1a O    29.7289  -17.2550
            30  O1a O    32.7764  -17.2075
            31  C8x C    33.6565  -12.8938
            32  C8y C    34.8690  -14.9938
            33  N4x N    36.0814  -14.2938
            34  C8y C    36.0814  -12.8938
            35  C8x C    34.8690  -12.1938
            36  O5x O    37.2758  -12.2037
            37  O5x O    34.8689  -16.3800
            38  Z   Na   25.6901  -17.7801 #+
            39  P1b P    25.9136  -15.3548
            40  O2c O    27.3062  -15.3633
            41  O0  O    25.9048  -16.7561 #-
            42  O3b O    25.9048  -13.9622
            43  Z   Na   25.6901  -17.7801 #+
            44  P1b P    25.9136  -15.3548
            45  O2c O    27.3062  -15.3633
            46  O0  O    25.9048  -16.7561 #-
            47  O3b O    25.9048  -13.9622
            48  Z   Na   25.6901  -17.7801 #+
            49  P1b P    25.9136  -15.3548
            50  O2b O    27.3062  -15.3633
            51  O0  O    25.9048  -16.7561 #-
            52  O3b O    25.9048  -13.9622
            53  Z   Na   25.6901  -17.7801 #+
BOND        52
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19   23  22 1 #Up
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   23  27 1
            25   26  28 1 #Up
            26   24  29 1 #Down
            27   25  30 1 #Down
            28   28  31 1
            29   28  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   31  35 2
            34   34  36 2
            35   32  37 2
            36   16  18 1
            37   18  19 1
            38   18  20 1
            39   18  21 2
            40   19  39 1
            41   39  40 1
            42   39  41 1
            43   39  42 2
            44   40  44 1
            45   44  45 1
            46   44  46 1
            47   44  47 2
            48   45  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  22 1


entry: D03867
name: --- - Dirlotapide (USAN)
formula: C40H33F3N4O3
activity:
Treatment of obesity in companion animals (dogs) [gut microsomal triglyceride transport protein (gMTP) inhibitor]

kcf:
ATOM        50
            1   C8x C    12.4600  -12.6700
            2   C8y C    12.4600  -14.0700
            3   C8x C    13.6724  -14.7700
            4   C8y C    14.8849  -14.0700
            5   C8y C    14.8849  -12.6700
            6   C8x C    13.6724  -11.9700
            7   C8x C    16.2164  -14.5026
            8   C8y C    17.0393  -13.3700
            9   N4y N    16.2164  -12.2374
            10  C1a C    16.6475  -10.9106
            11  C5a C    18.4100  -13.3700
            12  N1b N    11.2476  -14.7700
            13  N1b N    19.1100  -14.5824
            14  O5a O    19.1100  -12.1576
            15  C1c C    20.5098  -14.5824
            16  C5a C    21.2003  -15.7780
            17  N1c N    22.6097  -15.7780
            18  C8y C    21.2196  -13.3532
            19  C8x C    22.6099  -13.3534
            20  C8x C    23.3101  -12.1410
            21  C8x C    22.6102  -10.9285
            22  C8x C    21.2199  -10.9283
            23  C8x C    20.5198  -12.1406
            24  O5a O    20.5148  -16.9652
            25  C1a C    23.3221  -14.5446
            26  C1b C    23.2977  -16.9695
            27  C8y C    24.7097  -16.9696
            28  C8x C    25.3970  -18.1598
            29  C8x C    26.7970  -18.1597
            30  C8x C    27.4969  -16.9472
            31  C8x C    26.8096  -15.7570
            32  C8x C    25.4096  -15.7571
            33  C5a C    10.0521  -14.0796
            34  C8y C     8.8647  -14.7651
            35  O5a O    10.0520  -12.6703
            36  C8y C     7.6735  -14.0771
            37  C8x C     6.4610  -14.7769
            38  C8x C     6.4608  -16.1769
            39  C8x C     7.6520  -16.8649
            40  C8x C     8.8645  -16.1651
            41  C8y C     7.6735  -12.6702
            42  C8x C     8.9058  -11.9586
            43  C8x C     8.9056  -10.5586
            44  C8y C     7.6931   -9.8588
            45  C8x C     6.4609  -10.5704
            46  C8x C     6.4610  -11.9704
            47  C1d C     7.6930   -8.4700
            48  X   F     7.6930   -7.0700
            49  X   F     6.3000   -8.4701
            50  X   F     9.1000   -8.4699
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12    8  11 1
            13    2  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 1 #Up
            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   16  24 2
            27   17  25 1
            28   17  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   12  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   34  40 1
            45   36  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   41  46 1
            52   44  47 1
            53   47  48 1
            54   47  49 1
            55   47  50 1


entry: D03870
name: --- - Disiquonium chloride (USAN)
formula: C27H60NO3Si. Cl
activity: Antiseptic
kcf:
ATOM        33
            1   C1a C    25.2823  -17.2555
            2   C1b C    26.4308  -17.9185
            3   C1b C    27.6455  -17.2555
            4   C1b C    28.7939  -17.9185
            5   N1d N    30.0087  -17.2555 #+
            6   C1b C    31.5549  -17.9185
            7   C1b C    32.7033  -17.2555
            8   C1b C    33.8518  -17.9185
            9   C1a C    35.0002  -17.2555
            10  C1b C    30.0087  -15.9297
            11  C1a C    30.0087  -19.5098
            12  C1b C    31.1768  -15.2550
            13  C1b C    31.1765  -13.9403
            14  Z   Si   32.3140  -13.2832
            15  O2a O    33.6025  -12.6201
            16  O2a O    31.6424  -12.1196
            17  O2a O    32.9683  -14.4163
            18  C1a C    34.2784  -14.4163
            19  C1a C    33.6025  -11.2882
            20  C1a C    30.3006  -12.1192
            21  X   Cl   28.6426  -15.5315 #-
            22  C1b C    27.6455  -17.2555
            23  C1b C    28.7939  -17.9185
            24  C1b C    27.6455  -17.2555
            25  C1b C    28.7939  -17.9185
            26  C1b C    27.6455  -17.2555
            27  C1b C    28.7939  -17.9185
            28  C1b C    31.5549  -17.9185
            29  C1b C    32.7033  -17.2555
            30  C1b C    31.5549  -17.9185
            31  C1b C    32.7033  -17.2555
            32  C1b C    31.5549  -17.9185
            33  C1b C    32.7033  -17.2555
BOND        31
            1     1   2 1
            2     8   9 1
            3     5  10 1
            4     5  11 1
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    14  16 1
            10   14  17 1
            11   17  18 1
            12   15  19 1
            13   16  20 1
            14    4   5 1
            15    3   4 1
            16    3  23 1
            17   22  23 1
            18   22  25 1
            19   24  25 1
            20   24  27 1
            21   26  27 1
            22   26   2 1
            23    5   6 1
            24    6   7 1
            25    7  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33   8 1


entry: D03871
name: --- - Disobutamide (USAN)
formula: C23H38ClN3O
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        28
            1   C1d C    33.6000  -19.3900
            2   C8y C    33.6000  -20.7200
            3   C1b C    34.7900  -18.7600
            4   C1b C    32.4800  -18.7600
            5   C5a C    33.6000  -16.2400
            6   C1b C    31.2900  -19.3900
            7   N1a N    32.4800  -15.6100
            8   O5a O    34.7900  -15.6100
            9   N1c N    30.1700  -18.7600
            10  C1c C    28.9800  -19.3900
            11  C1c C    30.1700  -17.4300
            12  C1a C    27.8600  -18.7600
            13  C1a C    28.9800  -20.7200
            14  C1a C    31.2900  -16.7300
            15  C1a C    28.9800  -16.7300
            16  C1b C    35.9800  -19.5300
            17  N1y N    37.2400  -18.8300
            18  C1x C    37.2400  -17.4300
            19  C1x C    38.4300  -19.5300
            20  C1x C    39.6900  -18.8300
            21  C1x C    39.6900  -17.4300
            22  C1x C    38.4300  -16.7300
            23  C8x C    32.4100  -21.4200
            24  C8x C    32.4100  -22.8200
            25  C8x C    33.6000  -23.5200
            26  C8x C    34.8600  -22.8200
            27  C8y C    34.8600  -21.4200
            28  X   Cl   36.0666  -20.7100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15    3  16 1
            16   16  17 1
            17   18  17 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27   2 2
            28   23   2 1
            29   27  28 1


entry: D03872
name: --- - Compound oxycodone and atropine injection (JP15) - Pavinal atropine (TN)
remark: Therapeutic category: 8119
comment:
Mixture of Oxycodone hydrochloride [DR:D00847], Hydrocotarnine hydrochloride [DR:D02031] and Atropine sulfate [DR:D02069]


entry: D03873
name: --- - Disofenin (USAN)
formula: C18H26N2O5
activity: Diagnostic aid [carrier agent]
kcf:
ATOM        25
            1   C8y C     6.5100  -17.1500
            2   C8x C     6.5100  -18.5500
            3   C8x C     7.7224  -19.2500
            4   C8x C     8.9349  -18.5500
            5   C8y C     8.9349  -17.1500
            6   C8y C     7.7224  -16.4500
            7   C1c C     5.2976  -16.4500
            8   C1a C     4.1021  -17.1404
            9   C1a C     5.2975  -15.0502
            10  C1c C    10.1660  -16.4390
            11  C1a C    11.3712  -17.1347
            12  C1a C    10.1657  -15.0501
            13  N1b N     7.7224  -14.1402
            14  C5a C     8.9180  -13.4498
            15  O5a O     8.9053  -12.0401
            16  C1b C    10.1082  -14.1299
            17  N1c N    11.2920  -13.4392
            18  C1b C    12.4912  -14.1245
            19  C6a C    13.6705  -13.4366
            20  O6a O    14.8719  -14.1233
            21  O6a O    13.6643  -12.0401
            22  C1b C    11.2857  -11.1301
            23  C6a C    12.4833  -10.4314
            24  O6a O    12.4833   -9.0314
            25  O6a O    13.6791  -11.1184
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   10  12 1
            13    6  13 1
            14   13  14 1
            15   14  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   17  22 1
            23   22  23 1
            24   23  24 2
            25   23  25 1


entry: D03874
name: --- - Disoxaril (USAN)
formula: C20H26N2O3
activity: Antiviral
remark: Same as: C06496 Therapeutic category: 6250
kcf:
ATOM        25
            1   C8y C    36.1481  -14.1121
            2   C2y C    37.3599  -13.4188
            3   C8x C    36.1481  -15.5163
            4   C8x C    34.9420  -13.4188
            5   N2x N    38.6939  -13.8338
            6   O2x O    37.3462  -12.0153
            7   C8x C    34.9420  -16.2214
            8   C8x C    33.7242  -14.1121
            9   C1x C    39.5097  -12.6926
            10  C1x C    38.6738  -11.5670
            11  C8y C    33.7358  -15.5163
            12  O2a O    32.5297  -16.2155
            13  C1b C    31.3179  -15.5222
            14  C1b C    30.1118  -16.2214
            15  C1b C    28.9057  -15.5279
            16  C1b C    27.6880  -16.2330
            17  C1b C    26.4760  -15.5279
            18  C1b C    25.2641  -16.2330
            19  C1b C    24.0522  -15.5279
            20  C8y C    22.8412  -16.2370
            21  C8x C    22.4306  -17.5635
            22  O2x O    21.6967  -15.4169
            23  C8y C    21.0309  -17.5837
            24  N5x N    20.5742  -16.2581
            25  C1a C    20.2163  -18.7295
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            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   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  10 1
            27   23  24 2


entry: D03875
name: --- - Disufenton sodium (USAN)
formula: C11H13NO7S2. 2Na
activity: Neuroprotective agent used to treat ischemic stroke
kcf:
ATOM        23
            1   C8y C    24.9900  -19.6700
            2   C8y C    24.9900  -21.0700
            3   C8x C    26.2024  -21.7700
            4   C8y C    27.4149  -21.0700
            5   C8x C    27.4149  -19.6700
            6   C8x C    26.2024  -18.9700
            7   S4a S    23.7776  -21.7700
            8   S4a S    28.6460  -21.7810
            9   O0  O    29.8584  -22.4810 #-
            10  O0  O    22.5651  -22.4700 #-
            11  O3c O    29.3460  -20.5686
            12  O3c O    27.9460  -22.9935
            13  O3c O    24.4776  -22.9824
            14  O3c O    23.0776  -20.5576
            15  C2b C    23.7776  -18.9700
            16  N2b N    23.7776  -17.5700 #+
            17  O0  O    25.2167  -16.5802 #-
            18  C1d C    22.5820  -16.8797
            19  C1a C    21.3696  -16.1797
            20  C1a C    23.2820  -15.6672
            21  C1a C    21.8820  -18.0921
            22  Z   Na   32.0600  -22.5400 #+
            23  Z   Na   19.6000  -22.5400 #+
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     2   7 1
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11    8  11 2
            12    8  12 2
            13    7  13 2
            14    7  14 2
            15    1  15 1
            16   15  16 2
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 1
            21   18  21 1


entry: D03877
name: --- - Ditiocade sodium (USAN) - Cisnoet (TN)
formula: C5H10NOS2. Na. H2O
activity:
A final intermediate in the preparation of 99mTcN-NOET, for in-vivo diagnosis of coronary artery disease

kcf:
ATOM        11
            1   C1a C     9.2624  -14.9100
            2   C1b C    10.4749  -15.6100
            3   O2a O    11.6873  -14.9100
            4   N1c N    12.8997  -15.6100
            5   C2c C    14.1122  -14.9100
            6   S0  S    15.3246  -15.6100 #-
            7   C1b C    12.8997  -17.0099
            8   C1a C    11.6725  -17.7185
            9   S0  S    14.1122  -13.5103
            10  Z   Na   17.4300  -15.8900 #+
            11  O0  O    18.0600  -17.7100
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     7   8 1
            8     5   9 2


entry: D03878
name: --- - Dizocilpine maleate (USAN)
formula: C16H15N. C4H4O4
activity: Neuroprotective
kcf:
ATOM        25
            1   C2b C    36.4000  -14.2100
            2   C2b C    34.7200  -14.2100
            3   C6a C    37.0300  -15.4000
            4   C6a C    34.0900  -15.4000
            5   O6a O    36.4000  -16.5200
            6   O6a O    38.4300  -15.4000
            7   O6a O    32.6900  -15.4000
            8   O6a O    34.7200  -16.5200
            9   C1y C    24.9900  -17.6400
            10  C1x C    26.3900  -17.6400
            11  C1z C    25.6900  -14.6300
            12  C8y C    24.4300  -15.1900
            13  C8y C    24.1500  -16.5200
            14  C8x C    22.8200  -16.9400
            15  C8x C    21.7700  -16.0300
            16  C8x C    22.1200  -14.6300
            17  C8x C    23.4500  -14.2800
            18  C8y C    27.2300  -16.5900
            19  C8y C    26.9500  -15.1900
            20  C8x C    28.0000  -14.2800
            21  C8x C    29.2600  -14.7000
            22  C8x C    29.6100  -16.1000
            23  C8x C    28.5600  -17.0100
            24  N1x N    25.6900  -16.1700
            25  C1a C    25.6900  -13.2300
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    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  12 1
            12    9  10 1
            13   10  18 1
            14    9  13 1
            15   19  11 1
            16   12  11 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  18 1
            23   12  13 2
            24   11  24 1 #Up
            25    9  24 1 #Up
            26   13  14 1
            27   11  25 1


entry: D03879
name: --- - Dobutamine (USP)
formula: C18H23NO3
activity: Cardiotonic
remark: Same as: C06967 Therapeutic category: 2119
kcf:
ATOM        22
            1   C8y C    38.2826  -18.9694
            2   C8x C    39.4995  -18.2765
            3   C8x C    38.2769  -20.3727
            4   C1b C    37.0716  -18.2706
            5   C8y C    40.7107  -18.9810
            6   C8x C    39.4878  -21.0772
            7   C1b C    35.8546  -18.9694
            8   C8y C    40.7748  -20.3785
            9   O1a O    41.9276  -18.2882
            10  N1b N    34.6436  -18.2765
            11  O1a O    41.9860  -21.0829
            12  C1c C    33.4383  -18.9753
            13  C1b C    32.2214  -18.2765
            14  C1a C    33.4383  -20.3727
            15  C1b C    31.0102  -18.9753
            16  C8y C    29.7934  -18.2765
            17  C8x C    28.5881  -18.9753
            18  C8x C    29.7934  -16.8791
            19  C8x C    27.3712  -18.2765
            20  C8x C    28.5881  -16.1745
            21  C8y C    27.3712  -16.8791
            22  O1a O    26.1542  -16.1745
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     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1


entry: D03880
name: --- - Dobutamine lactobionate (USAN)
formula: C12H22O12. C18H23NO3
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        46
            1   C8y C    34.3215  -11.3144
            2   C8x C    35.5366  -10.6225
            3   C8x C    34.3158  -12.7157
            4   C1b C    33.1121  -10.6166
            5   C8y C    36.8161  -11.3260
            6   C8x C    35.5249  -13.4192
            7   C1b C    31.8969  -11.3144
            8   C8y C    36.8101  -12.7215
            9   O1a O    37.9613  -10.6342
            10  N1b N    30.6876  -10.6225
            11  O1a O    38.0195  -13.4249
            12  C1c C    29.4840  -11.3203
            13  C1b C    28.2688  -10.6225
            14  C1a C    29.4840  -12.7157
            15  C1b C    27.0593  -11.3203
            16  C8y C    25.8442  -10.6225
            17  C8x C    24.6407  -11.3203
            18  C8x C    25.8442   -9.2271
            19  C8x C    23.4254  -10.6225
            20  C8x C    24.6407   -8.5235
            21  C8y C    23.4254   -9.2271
            22  O1a O    22.2102   -8.5235
            23  C1c C    46.3934   -9.7245
            24  C1c C    47.5830   -9.0947
            25  C1c C    45.2039   -9.0248
            26  C1b C    43.9442   -9.7245
            27  O1a O    42.7546   -9.0248
            28  O1a O    45.2039   -7.6252
            29  C1c C    48.7726   -9.7245
            30  C6a C    50.0322   -9.0248
            31  O6a O    51.2219   -9.7245
            32  O6a O    50.0322   -7.6252
            33  C1y C    45.2039  -11.8938
            34  O2x O    44.0142  -11.1941
            35  C1y C    45.2039  -13.2233
            36  C1y C    42.8246  -11.8938
            37  C1y C    44.0142  -13.9231
            38  O1a O    46.4634  -13.9231
            39  C1y C    42.8246  -13.2233
            40  C1b C    41.5651  -11.1941
            41  O1a O    44.0142  -15.3226
            42  O1a O    41.5651  -13.9231
            43  O1a O    40.3754  -11.8938
            44  O2a O    46.3934  -11.1941
            45  O1a O    47.5830   -7.6252
            46  O1a O    48.7726  -11.1941
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 1 #Up
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   37  39 1
            44   33  44 1 #Up
            45   23  44 1 #Down
            46   24  45 1 #Down
            47   29  46 1 #Down


entry: D03881
name: --- - Dobutamine tartrate (USP)
formula: C18H23NO3. C4H6O6
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        32
            1   C8y C    29.0650  -15.7587
            2   C8x C    30.2556  -15.0583
            3   C8x C    29.0650  -17.1593
            4   C1b C    27.8745  -15.0583
            5   C8y C    31.5162  -15.7587
            6   C8x C    30.2556  -17.8596
            7   C1b C    26.6139  -15.7587
            8   C8y C    31.5162  -17.1593
            9   O1a O    32.7067  -15.0583
            10  N1b N    25.4234  -15.0583
            11  O1a O    32.7067  -17.8596
            12  C1c C    24.2328  -15.7587
            13  C1b C    22.9723  -15.0583
            14  C1a C    24.2328  -17.1593
            15  C1b C    21.7817  -15.7587
            16  C8y C    20.5912  -15.0583
            17  C8x C    19.3306  -15.7587
            18  C8x C    20.5912  -13.6577
            19  C8x C    18.1401  -15.0583
            20  C8x C    19.3306  -12.9574
            21  C8y C    18.1401  -13.6577
            22  O1a O    16.9495  -12.9574
            23  C1c C    18.6399  -18.3486
            24  C1c C    19.8304  -19.0489
            25  C6a C    17.3793  -19.0489
            26  O1a O    18.6399  -16.9480
            27  C6a C    21.0210  -18.3486
            28  O1a O    19.8304  -20.4496
            29  O6a O    16.1888  -18.3486
            30  O6a O    17.3793  -20.4496
            31  O6a O    22.2115  -19.0489
            32  O6a O    21.0210  -16.9480
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
            24   23  24 1
            25   23  25 1
            26   23  26 1 #Up
            27   24  27 1
            28   24  28 1 #Up
            29   25  29 1
            30   25  30 2
            31   27  31 1
            32   27  32 2


entry: D03882
name: --- - Docebenone (USAN)
formula: C21H26O3
activity: Inhibitor [5-lipoxygenase]
remark: Same as: C01349
kcf:
ATOM        24
            1   C2y C    27.9853  -17.8854
            2   C2y C    27.9853  -19.2843
            3   C5x C    26.7785  -17.1859
            4   C1b C    29.2037  -17.1859
            5   C5x C    26.7785  -19.9898
            6   C1a C    29.2037  -19.9898
            7   C2y C    25.5601  -17.8854
            8   O5x O    26.7785  -15.7867
            9   C1b C    30.4045  -17.8854
            10  C2y C    25.5601  -19.2843
            11  O5x O    26.7785  -21.3889
            12  C1a C    24.3418  -17.1859
            13  C1b C    31.6171  -17.1859
            14  C1a C    24.3418  -19.9898
            15  C1b C    32.8295  -17.8854
            16  C3b C    34.2295  -17.8854
            17  C3b C    35.6295  -17.8854
            18  C1b C    37.0295  -17.8854
            19  C1b C    38.2424  -17.2200
            20  C1b C    39.4228  -17.9365
            21  C3b C    40.8228  -17.9365
            22  C3b C    42.2228  -17.9365
            23  C1b C    43.6228  -17.9365
            24  O1a O    44.8224  -17.2200
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 3
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
            23   22  23 1
            24   23  24 1


entry: D03883
name: --- - Doconazole (USAN)
formula: C26H22Cl2N2O3
activity: Antifungal
kcf:
ATOM        33
            1   C8x C     4.3400  -15.9600
            2   C8x C     4.3400  -17.3600
            3   C8x C     5.5524  -18.0600
            4   C8x C     6.7649  -17.3600
            5   C8y C     6.7649  -15.9600
            6   C8x C     5.5524  -15.2600
            7   C8y C     7.9960  -15.2490
            8   C8x C     9.2012  -15.9447
            9   C8x C    10.4135  -15.2446
            10  C8y C    10.4135  -13.8446
            11  C8x C     9.2083  -13.1489
            12  C8x C     7.9959  -13.8490
            13  O2a O    11.6314  -13.1412
            14  C1b C    12.8434  -13.8407
            15  C1y C    14.0223  -13.1598
            16  C1x C    14.0223  -11.7598
            17  O2x O    15.3538  -13.5925
            18  C1z C    16.1767  -12.4598
            19  O2x O    15.3538  -11.3272
            20  C1b C    16.8767  -13.6723
            21  N4y N    18.2767  -13.6723
            22  C8x C    18.2767  -11.2474
            23  C8y C    16.8767  -11.2474
            24  C8x C    18.9767  -10.0350
            25  C8y C    18.2767   -8.8225
            26  C8x C    16.8767   -8.8225
            27  C8y C    16.1767  -10.0350
            28  X   Cl   14.7702  -10.0351
            29  X   Cl   18.9761   -7.6111
            30  C8x C    19.0868  -14.7870
            31  N5x N    20.3973  -14.3611
            32  C8x C    20.3972  -12.9831
            33  C8x C    19.0866  -12.5574
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 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   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1
            22   18  20 1
            23   20  21 1
            24   22  23 1
            25   18  23 1
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   23  27 2
            31   27  28 1
            32   25  29 1
            33   21  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   21  33 1


entry: D03884
name: --- - Docosanol (USAN) - Abreva (TN)
formula: C22H46O
activity: Antiviral used in the treatment of herpes simplex labialis
kcf:
ATOM        23
            1   C1a C    16.5900  -15.7500
            2   C1b C    18.0124  -15.0500
            3   C1b C    19.2249  -15.7500
            4   C1b C    20.4373  -15.0500
            5   O1a O    21.6497  -15.7500
            6   C1b C    18.0124  -15.0500
            7   C1b C    19.2249  -15.7500
            8   C1b C    18.0124  -15.0500
            9   C1b C    19.2249  -15.7500
            10  C1b C    18.0124  -15.0500
            11  C1b C    19.2249  -15.7500
            12  C1b C    18.0124  -15.0500
            13  C1b C    19.2249  -15.7500
            14  C1b C    18.0124  -15.0500
            15  C1b C    19.2249  -15.7500
            16  C1b C    18.0124  -15.0500
            17  C1b C    19.2249  -15.7500
            18  C1b C    18.0124  -15.0500
            19  C1b C    19.2249  -15.7500
            20  C1b C    18.0124  -15.0500
            21  C1b C    19.2249  -15.7500
            22  C1b C    18.0124  -15.0500
            23  C1b C    19.2249  -15.7500
BOND        22
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23   4 1


entry: D03885
name: --- - Docusate calcium (USP) - Surfak (TN)
formula: (C20H37O7S)2. Ca
activity: Stool softener
kcf:
ATOM        57
            1   C1c C    30.5972  -14.8093
            2   C7a C    31.8546  -15.5079
            3   C1b C    29.4095  -15.5079
            4   S4a S    30.5972  -13.4121
            5   O7a O    33.0423  -14.8093
            6   O7a O    31.8546  -16.9051
            7   C7a C    28.2219  -14.8093
            8   O3c O    29.2000  -13.4121
            9   O3c O    32.1341  -13.4121
            10  C1b C    34.2299  -15.5079
            11  O7a O    27.0343  -15.5079
            12  O7a O    28.2219  -13.4121
            13  C1c C    35.4874  -14.8093
            14  C1b C    25.7768  -14.8093
            15  C1b C    36.6750  -15.5079
            16  C1b C    35.4874  -13.4121
            17  C1c C    24.5892  -15.5079
            18  C1b C    37.8626  -14.8093
            19  C1a C    36.6750  -12.7135
            20  C1b C    23.4015  -14.8093
            21  C1b C    24.5892  -16.9051
            22  C1b C    39.0503  -15.5079
            23  C1b C    22.1441  -15.5079
            24  C1a C    23.4015  -17.6037
            25  C1a C    40.3077  -14.8093
            26  C1b C    20.9564  -14.8093
            27  C1a C    19.7688  -15.5079
            28  O0  O    30.5972  -12.0149 #-
            29  Z   Ca   42.7161  -14.5194 #2+
            30  C1c C    30.5972  -14.8093
            31  C7a C    31.8546  -15.5079
            32  O7a O    33.0423  -14.8093
            33  C1b C    34.2299  -15.5079
            34  C1c C    35.4874  -14.8093
            35  C1b C    36.6750  -15.5079
            36  C1b C    37.8626  -14.8093
            37  C1b C    39.0503  -15.5079
            38  C1a C    40.3077  -14.8093
            39  C1b C    35.4874  -13.4121
            40  C1a C    36.6750  -12.7135
            41  O7a O    31.8546  -16.9051
            42  C1b C    29.4095  -15.5079
            43  C7a C    28.2219  -14.8093
            44  O7a O    27.0343  -15.5079
            45  C1b C    25.7768  -14.8093
            46  C1c C    24.5892  -15.5079
            47  C1b C    23.4015  -14.8093
            48  C1b C    22.1441  -15.5079
            49  C1b C    20.9564  -14.8093
            50  C1a C    19.7688  -15.5079
            51  C1b C    24.5892  -16.9051
            52  C1a C    23.4015  -17.6037
            53  O7a O    28.2219  -13.4121
            54  S4a S    30.5972  -13.4121
            55  O3c O    29.2000  -13.4121
            56  O3c O    32.1341  -13.4121
            57  O0  O    30.5972  -12.0149 #-
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1
            28   30  31 1
            29   30  42 1
            30   30  54 1
            31   31  32 1
            32   31  41 2
            33   42  43 1
            34   54  55 2
            35   54  56 2
            36   32  33 1
            37   43  44 1
            38   43  53 2
            39   33  34 1
            40   44  45 1
            41   34  35 1
            42   34  39 1
            43   45  46 1
            44   35  36 1
            45   39  40 1
            46   46  47 1
            47   46  51 1
            48   36  37 1
            49   47  48 1
            50   51  52 1
            51   37  38 1
            52   48  49 1
            53   49  50 1
            54   54  57 1


entry: D03886
name: --- - Docusate potassium (USP) - Rectalad enema (TN)
formula: C20H37O7S. K
activity: Stool softener
kcf:
ATOM        29
            1   C1c C    21.4510  -17.1305
            2   C7a C    22.6556  -17.8179
            3   C1b C    20.2399  -17.8179
            4   S4a S    21.4510  -15.7365
            5   O7a O    23.8602  -17.1305
            6   O7a O    22.6556  -19.2118
            7   C7a C    19.0353  -17.1305
            8   O3c O    20.0444  -15.7239
            9   O3c O    22.9269  -15.7177
            10  C1b C    25.0649  -17.8179
            11  O7a O    17.8306  -17.8179
            12  O7a O    19.0353  -15.7365
            13  C1c C    26.2697  -17.1305
            14  C1b C    16.6258  -17.1305
            15  C1b C    27.4744  -17.8179
            16  C1b C    26.2697  -15.7365
            17  C1c C    15.4212  -17.8179
            18  C1b C    28.6790  -17.1305
            19  C1a C    27.4744  -15.0365
            20  C1b C    14.2165  -17.1305
            21  C1b C    15.4212  -19.2118
            22  C1b C    29.8900  -17.8179
            23  C1b C    13.0119  -17.8179
            24  C1a C    14.2165  -19.9120
            25  C1a C    31.0947  -17.1305
            26  C1b C    11.8009  -17.1305
            27  C1a C    10.5962  -17.8179
            28  O0  O    21.4480  -14.3503 #-
            29  Z   K    21.3500  -12.6700 #+
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1


entry: D03887
name: --- - Domazoline fumarate (USAN)
formula: C14H20N2O2. C4H4O4
activity: Anticholinergic
kcf:
ATOM        26
            1   C6a C    26.8518  -18.1445
            2   C2b C    28.0493  -18.8388
            3   O6a O    25.6543  -18.8388
            4   O6a O    26.8518  -16.7620
            5   C2b C    29.2525  -18.1445
            6   C6a C    30.4500  -18.8388
            7   O6a O    31.6476  -18.1445
            8   O6a O    30.4500  -20.2213
            9   C8y C    18.7600  -17.1500
            10  C8y C    18.7600  -18.5500
            11  C8y C    19.9724  -19.2500
            12  C8x C    21.1849  -18.5500
            13  C8y C    21.1849  -17.1500
            14  C8y C    19.9724  -16.4500
            15  O2a O    22.4160  -16.4390
            16  C1a C    23.6212  -17.1347
            17  O2a O    17.5476  -19.2500
            18  C1a C    16.3521  -18.5596
            19  C1a C    17.5476  -16.4500
            20  C1a C    19.9724  -20.6498
            21  C1b C    19.9724  -15.0502
            22  C2y C    21.1680  -14.3598
            23  N2x N    21.1680  -12.9598
            24  N1x N    22.4995  -14.7924
            25  C1x C    23.3224  -13.6598
            26  C1x C    22.4995  -12.5272
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   10  17 1
            17   17  18 1
            18    9  19 1
            19   11  20 1
            20   14  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   23  26 1


entry: D03888
name: --- - Domiodol (USAN)
formula: C5H9IO3
activity: Mucolytic
kcf:
ATOM        9
            1   C1y C    29.1088  -15.9444
            2   O2x O    30.5076  -15.9444
            3   C1y C    30.9398  -14.6140
            4   O2x O    29.8082  -13.7918
            5   C1x C    28.6766  -14.6140
            6   C1b C    32.2582  -14.1856
            7   C1b C    28.2866  -17.0760
            8   X   I    33.3016  -15.1250
            9   O1a O    26.8773  -17.0680
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     1   7 1
            8     6   8 1
            9     7   9 1


entry: D03889
name: --- - Donetidine (USAN)
formula: C20H25N5O3S
activity: Antagonist [to histamine H2 receptors]
kcf:
ATOM        29
            1   C8x C    15.2600  -21.4900
            2   C8x C    13.8600  -21.4900
            3   C8y C    13.4400  -22.8200
            4   O2x O    14.5600  -23.6600
            5   C8y C    15.6800  -22.8200
            6   C1b C    12.2500  -23.5200
            7   N1c N    10.9900  -22.8200
            8   C1a C     9.8000  -23.5200
            9   C1a C    10.9900  -21.4200
            10  C1b C    16.8924  -23.5200
            11  S2a S    18.1049  -22.8200
            12  C1b C    19.3173  -23.5200
            13  C1b C    20.5297  -22.8200
            14  N1b N    21.7422  -23.5200
            15  C8y C    22.9546  -22.8200
            16  N4x N    24.1711  -23.5223
            17  C8x C    25.3835  -22.8223
            18  C8y C    25.3835  -21.4223
            19  C8y C    24.1671  -20.7200
            20  N5x N    22.9546  -21.4200
            21  O5x O    24.1671  -19.3201
            22  C1b C    26.6167  -20.7102
            23  C8y C    27.8208  -21.4053
            24  C8x C    27.8212  -22.8197
            25  C8y C    29.0338  -23.5193
            26  N4x N    30.2461  -22.8190
            27  C8x C    30.2457  -21.4046
            28  C8x C    29.0331  -20.7049
            29  O5x O    29.0342  -24.9199
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   15  20 2
            22   19  21 2
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 2


entry: D03890
name: --- - Dopamantine (USAN)
formula: C19H25NO3
activity: Antiparkinsonian
kcf:
ATOM        23
            1   C1y C    24.9601  -17.0195
            2   C1y C    26.1252  -15.1004
            3   C1x C    25.4399  -16.4712
            4   C1y C    25.4399  -17.7048
            5   C1z C    27.2217  -17.0195
            6   C1x C    23.8635  -18.1161
            7   C1x C    26.5364  -18.7328
            8   C1x C    24.9601  -15.7172
            9   C1x C    26.1252  -17.6363
            10  C1x C    27.2217  -15.7172
            11  C5a C    28.4424  -17.7100
            12  N1b N    29.6549  -17.0100
            13  C1b C    30.8673  -17.7100
            14  C1b C    32.0797  -17.0100
            15  C8y C    33.2922  -17.7100
            16  O5a O    28.4486  -19.1097
            17  C8x C    33.2922  -19.1097
            18  C8x C    34.5046  -19.8097
            19  C8y C    35.7171  -19.1097
            20  C8y C    35.7170  -17.7100
            21  C8x C    34.5046  -17.0100
            22  O1a O    36.9168  -19.8025
            23  O1a O    36.9166  -17.0173
BOND        26
            1     2   3 1
            2     3   4 1
            3     8   1 1
            4     1   9 1
            5     9   5 1
            6     5  10 1
            7    10   2 1
            8     2   8 1
            9     4   6 1
            10    4   7 1
            11    1   6 1
            12    5   7 1
            13    5  11 1
            14   11  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   11  16 2
            19   15  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   15  21 1
            25   19  22 1
            26   20  23 1


entry: D03891
name: --- - Dopexamine (USAN)
formula: C22H32N2O2
activity: Cardiovascular agent
kcf:
ATOM        26
            1   C8y C    43.6800  -18.9700
            2   C8y C    43.6800  -20.3700
            3   C8x C    42.4200  -21.0700
            4   C8x C    41.2300  -20.3700
            5   C8y C    41.2300  -18.9700
            6   C8x C    42.4200  -18.2700
            7   O1a O    44.8700  -18.2700
            8   O1a O    44.8700  -21.0700
            9   C1b C    39.9700  -18.2700
            10  C1b C    38.7800  -18.9700
            11  N1b N    37.5900  -18.2700
            12  C1b C    36.4000  -18.9700
            13  C1b C    35.1400  -18.2700
            14  C1b C    33.9500  -18.9700
            15  C1b C    32.7600  -18.2700
            16  C1b C    31.5700  -18.9700
            17  C1b C    30.3800  -18.2700
            18  N1b N    29.1900  -18.9700
            19  C1b C    28.0000  -18.2700
            20  C1b C    26.7400  -18.9700
            21  C8y C    25.5500  -18.2700
            22  C8x C    24.3600  -18.9700
            23  C8x C    23.1700  -18.2700
            24  C8x C    23.1700  -16.8700
            25  C8x C    24.3600  -16.1700
            26  C8x C    25.5500  -16.8700
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1


entry: D03892
name: --- - Dopexamine hydrochloride (USAN) - Dopacard (TN)
formula: C22H32N2O2. 2HCl
activity: Cardiovascular agent
kcf:
ATOM        28
            1   C8y C    36.3547  -15.7515
            2   C8y C    36.3547  -17.1568
            3   C8x C    35.0899  -17.8594
            4   C8x C    33.8954  -17.1568
            5   C8y C    33.8954  -15.7515
            6   C8x C    35.0899  -15.0489
            7   O1a O    37.5492  -15.0489
            8   O1a O    37.5492  -17.8594
            9   C1b C    32.6307  -15.0489
            10  C1b C    31.4362  -15.7515
            11  N1b N    30.2417  -15.0489
            12  C1b C    29.0472  -15.7515
            13  C1b C    27.7825  -15.0489
            14  C1b C    26.5880  -15.7515
            15  C1b C    25.3935  -15.0489
            16  C1b C    24.1990  -15.7515
            17  C1b C    23.0045  -15.0489
            18  N1b N    21.8100  -15.7515
            19  C1b C    20.6156  -15.0489
            20  C1b C    19.3508  -15.7515
            21  C8y C    18.1563  -15.0489
            22  C8x C    16.9618  -15.7515
            23  C8x C    15.7674  -15.0489
            24  C8x C    15.7674  -13.6436
            25  C8x C    16.9618  -12.9410
            26  C8x C    18.1563  -13.6436
            27  X   Cl   30.3590  -18.9052
            28  X   Cl   30.3590  -18.9052
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1


entry: D03893
name: --- - Dorastine hydrochloride (USAN)
formula: C20H22ClN3. 2HCl
activity: Antihistaminic
kcf:
ATOM        26
            1   C8y C    16.5900  -16.7300
            2   C8y C    17.9900  -16.7300
            3   C8y C    18.4100  -18.0600
            4   N4y N    17.2900  -18.9000
            5   C8y C    16.1700  -18.0600
            6   C8x C    14.7700  -18.3400
            7   C8x C    13.8600  -17.2900
            8   C8y C    14.2800  -15.9600
            9   C8x C    15.6800  -15.6800
            10  C1x C    18.9700  -15.7500
            11  N1y N    20.3000  -16.1000
            12  C1x C    20.7200  -17.4300
            13  C1x C    19.6700  -18.4100
            14  C1a C    21.2656  -15.0863
            15  C1b C    17.2900  -20.3000
            16  C1b C    18.5024  -21.0000
            17  C8y C    18.5025  -22.3998
            18  C8x C    17.2733  -23.1098
            19  N5x N    17.2735  -24.5098
            20  C8y C    18.4861  -25.2096
            21  C8x C    19.7153  -24.4996
            22  C8x C    19.7151  -23.0996
            23  C1a C    18.4862  -26.6000
            24  X   Cl   13.3452  -14.9178
            25  X   Cl   22.5400  -20.5100
            26  X   Cl   22.5400  -20.5100
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   3 1
            16   11  14 1
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27    8  24 1


entry: D03894
name: --- - Doretinel (USAN)
formula: C24H30O2
activity: Antikeratinizing agent
kcf:
ATOM        26
            1   C8y C    14.3500  -17.6400
            2   C8y C    14.3500  -19.0400
            3   C8x C    15.5624  -19.7400
            4   C8x C    16.7749  -19.0400
            5   C8y C    16.7749  -17.6400
            6   C8x C    15.5624  -16.9400
            7   C1z C    13.1376  -16.9400
            8   C1y C    11.9251  -17.6400
            9   C1x C    11.9251  -19.0400
            10  C1z C    13.1376  -19.7400
            11  C2c C    18.0060  -16.9290
            12  O1a O    10.6940  -16.9290
            13  C1a C    14.1275  -15.9501
            14  C1a C    12.1476  -15.9501
            15  C1a C    12.1476  -20.7299
            16  C1a C    14.1275  -20.7299
            17  C2b C    19.2112  -17.6247
            18  C1a C    18.0057  -15.5401
            19  C8y C    20.3935  -16.9419
            20  C8x C    21.5875  -17.6312
            21  C8x C    22.7999  -16.9312
            22  C8y C    22.7999  -15.5312
            23  C8x C    21.6060  -14.8419
            24  C8x C    20.3935  -15.5419
            25  C1b C    24.0234  -14.8246
            26  O1a O    25.2324  -15.5225
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     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13    8  12 1
            14    7  13 1
            15    7  14 1
            16   10  15 1
            17   10  16 1
            18   11  17 2
            19   11  18 1
            20   17  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   25  26 1


entry: D03895
name: --- - Doripenem (USAN)
formula: C15H24N4O6S2
activity: Antibiotic
remark: Therapeutic category: 6139
kcf:
ATOM        27
            1   C1y C    28.4174  -15.7403
            2   C1y C    22.0226  -13.8425
            3   C5x C    22.0226  -15.2120
            4   N1y N    23.3237  -15.2120
            5   C1y C    23.3237  -13.8425
            6   C2y C    24.6248  -15.6229
            7   C2y C    25.4466  -14.5272
            8   C1y C    24.6248  -13.4316
            9   C6a C    25.0357  -16.9240
            10  O6a O    26.4053  -16.9240
            11  O6a O    24.2824  -18.0197
            12  S2a S    27.7171  -14.5272
            13  C1a C    25.0435  -12.1276
            14  C1c C    20.8010  -13.1371
            15  C1a C    19.5793  -13.8425
            16  O5x O    20.8010  -15.9174
            17  O1a O    20.8013  -11.7109
            18  C1x C    28.0045  -17.0869
            19  N1x N    29.1576  -17.8945
            20  C1y C    30.2820  -17.0475
            21  C1x C    29.8238  -15.7163
            22  C1b C    31.6820  -17.0475
            23  N1b N    32.3751  -15.8481
            24  S4a S    33.8097  -15.8493
            25  N1a N    35.2097  -15.8493
            26  O3c O    33.8091  -17.2200
            27  O3c O    33.8103  -14.4200
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   22  23 1
            25   23  24 1
            26   20  22 1 #Up
            27   24  25 1
            28   24  26 2
            29   24  27 2


entry: D03897
name: --- - Doxaprost (USAN)
formula: C21H36O4
activity: Bronchodilator
kcf:
ATOM        25
            1   C1y C    20.5100  -20.7200
            2   C1y C    20.5100  -19.3200
            3   C5x C    19.1785  -18.8874
            4   C1x C    18.3556  -20.0200
            5   C1x C    19.1785  -21.1526
            6   C2b C    21.7224  -21.4200
            7   C2b C    22.9349  -20.7200
            8   C1d C    24.1473  -21.4200
            9   C1b C    25.3597  -20.7200
            10  C1b C    26.5722  -21.4200
            11  C1b C    27.7846  -20.7200
            12  C1b C    28.9970  -21.4200
            13  C1a C    30.2095  -20.7200
            14  C1b C    21.7224  -18.6200
            15  C1b C    22.9349  -19.3200
            16  C1b C    24.1473  -18.6200
            17  C1b C    25.3597  -19.3200
            18  C1b C    26.5722  -18.6200
            19  C1b C    27.7846  -19.3200
            20  C6a C    28.9970  -18.6200
            21  O6a O    30.2095  -19.3200
            22  O1a O    23.1574  -22.4099
            23  C1a C    25.1373  -22.4099
            24  O5x O    18.7497  -17.5678
            25  O6a O    28.9970  -17.2201
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  14 1 #Down
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    8  22 1 #Down
            23    8  23 1 #Up
            24    3  24 2
            25   20  25 2


entry: D03898
name: --- - Doxofylline (USAN) - Maxivent (TN)
formula: C11H14N4O4
activity: Bronchodilator
kcf:
ATOM        19
            1   N4y N    26.8100  -15.3300
            2   C8y C    26.8100  -16.7300
            3   N4y N    28.0000  -17.4300
            4   C8y C    29.1900  -16.7300
            5   C8y C    29.1900  -15.3300
            6   C8y C    28.0000  -14.6300
            7   N5x N    30.5200  -17.1500
            8   C8x C    31.2900  -16.0300
            9   N4y N    30.5200  -14.9100
            10  O5x O    28.0000  -13.2300
            11  O5x O    25.6200  -17.4300
            12  C1a C    28.0000  -18.8300
            13  C1a C    25.5500  -14.7000
            14  C1b C    30.5200  -13.5100
            15  C1y C    31.7324  -12.8100
            16  O2x O    31.7324  -11.4100
            17  O2x O    33.0639  -13.2426
            18  C1x C    33.8868  -12.1100
            19  C1x C    33.0639  -10.9774
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    3  12 1
            14    1  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1


entry: D03900
name: --- - Doxpicomine hydrochloride (USAN)
formula: C12H18N2O2. HCl
activity: Analgesic
kcf:
ATOM        17
            1   C8x C    10.3600  -17.3600
            2   C8x C    10.3600  -18.7600
            3   N5x N    11.5724  -19.4600
            4   C8x C    12.7849  -18.7600
            5   C8y C    12.7849  -17.3600
            6   C8x C    11.5724  -16.6600
            7   C1x C    15.2097  -18.7600
            8   C1y C    15.2097  -17.3600
            9   C1c C    13.9973  -16.6600
            10  O2x O    16.4222  -19.4600
            11  C1x C    17.6346  -18.7600
            12  O2x O    17.6346  -17.3600
            13  C1x C    16.4222  -16.6600
            14  N1c N    13.9973  -15.2600
            15  C1a C    15.2118  -14.5588
            16  C1a C    12.7869  -14.5612
            17  X   Cl   20.0900  -18.5500
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   14  16 1


entry: D03903
name: --- - Doxycycline calcium (USP)
formula: C22H20N2O8. 2Ca
activity: Antibacterial; Antiprotozoal
remark: Therapeutic category: 6152
comment: Component of Vibramycin (TN)
kcf:
ATOM        34
            1   Z   Ca   29.8200  -20.5939 #2+
            2   C8x C    12.1800  -20.0200
            3   C8x C    12.1800  -21.4200
            4   C8y C    13.3924  -22.1200
            5   C8y C    14.6049  -21.4200
            6   C8y C    14.6049  -20.0200
            7   C8x C    13.3924  -19.3200
            8   C5x C    15.8173  -22.1200
            9   C2y C    17.0297  -21.4200
            10  C1y C    17.0297  -20.0200
            11  C1y C    15.8173  -19.3200
            12  C2y C    18.2422  -22.1200
            13  C1z C    19.4546  -21.4200
            14  C1y C    19.4546  -20.0200
            15  C1y C    18.2422  -19.3200
            16  C5x C    20.6670  -22.1200
            17  C2y C    21.8795  -21.4200
            18  C2y C    21.8795  -20.0200
            19  C1y C    20.6670  -19.3200
            20  C5a C    23.1146  -22.1334
            21  N1a N    24.3219  -21.4366
            22  O5a O    23.1142  -23.5199
            23  O1a O    23.1146  -19.3066
            24  N1c N    20.6670  -17.9201
            25  C1a C    19.4418  -17.2126
            26  C1a C    21.8667  -17.2274
            27  O0  O    18.2422  -17.9203 #-
            28  C1a C    15.8173  -17.9200
            29  O0  O    13.3924  -23.5198 #-
            30  O5x O    15.8173  -23.5200
            31  O0  O    18.2422  -23.5197 #-
            32  O0  O    19.4546  -22.8200 #-
            33  O5x O    20.6670  -23.5199
            34  Z   Ca   29.8200  -20.5939 #2+
BOND        35
            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 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   18  23 1
            26   19  24 1 #Down
            27   24  25 1
            28   24  26 1
            29   15  27 1 #Down
            30   11  28 1 #Down
            31    4  29 1
            32    8  30 2
            33   12  31 1
            34   13  32 1 #Down
            35   16  33 2


entry: D03904
name: --- - Doxycycline fosfatex (USAN)
formula: (C22H24N2O8)3. P4H3O12. Na
activity: Antibacterial
kcf:
ATOM        113
            1   P1b P    22.1020   -5.1950
            2   O2x O    23.5031   -5.1950
            3   P1b P    24.4958   -6.1805
            4   O2x O    24.4958   -7.5816
            5   P1b P    23.5031   -8.5743
            6   O2x O    22.1020   -8.5743
            7   P1b P    21.1163   -7.5816
            8   O2x O    21.1163   -6.1805
            9   O3b O    20.7020   -5.1950
            10  O3b O    24.4958   -4.7805
            11  O1c O    25.8998   -6.1806
            12  O1c O    22.1020   -3.7950
            13  O0  O    23.5031   -9.9743 #-
            14  O3b O    24.9031   -8.5743
            15  O3b O    21.1163   -8.9816
            16  O1c O    19.7163   -7.5816
            17  C1y C     9.7319   -7.2905
            18  C1z C     9.7601   -8.6392
            19  C1y C    10.9143   -6.6305
            20  C1y C     8.5725   -6.6018
            21  C2y C     8.4739   -9.3050
            22  C5x C    10.8742   -9.3336
            23  C2y C    12.0678   -7.3249
            24  C1y C     7.3202   -7.2676
            25  C2y C     7.3788   -8.6219
            26  O1a O     8.4682  -10.6652
            27  C2y C    12.0563   -8.6737
            28  O5x O    10.8265  -10.6939
            29  O1a O    13.2618   -6.6650
            30  C1y C     6.2195   -6.5845
            31  C5x C     6.2080   -9.2992
            32  C5a C    13.2215   -9.3739
            33  C8y C     5.0485   -7.2562
            34  C8y C     5.0428   -8.6162
            35  O5x O     6.2080  -10.6536
            36  N1a N    14.4096   -8.7081
            37  O5a O    13.2497  -10.7340
            38  C8x C     3.8603   -6.5788
            39  C8y C     3.8662   -9.2935
            40  C8x C     2.6895   -7.2618
            41  C8x C     2.6895   -8.6219
            42  O1a O     3.8662  -10.6536
            43  C1a C     6.2247   -4.8715
            44  N1c N    10.9367   -4.4417
            45  C1a C    12.1369   -3.7748
            46  C1a C     9.7589   -3.7358
            47  O1a O     8.5624   -4.8852
            48  O1a O     9.7067  -10.0102
            49  Z   Na   26.6000  -10.1500 #+
            50  C1y C     9.7319   -7.2905
            51  C1z C     9.7601   -8.6392
            52  C2y C     8.4739   -9.3050
            53  C2y C     7.3788   -8.6219
            54  C5x C     6.2080   -9.2992
            55  C8y C     5.0428   -8.6162
            56  C8y C     3.8662   -9.2935
            57  C8x C     2.6895   -8.6219
            58  C8x C     2.6895   -7.2618
            59  C8x C     3.8603   -6.5788
            60  C8y C     5.0485   -7.2562
            61  C1y C     6.2195   -6.5845
            62  C1y C     7.3202   -7.2676
            63  C1y C     8.5725   -6.6018
            64  O1a O     8.5624   -4.8852
            65  C1a C     6.2247   -4.8715
            66  O1a O     3.8662  -10.6536
            67  O5x O     6.2080  -10.6536
            68  O1a O     8.4682  -10.6652
            69  C5x C    10.8742   -9.3336
            70  C2y C    12.0563   -8.6737
            71  C5a C    13.2215   -9.3739
            72  N1a N    14.4096   -8.7081
            73  O5a O    13.2497  -10.7340
            74  C2y C    12.0678   -7.3249
            75  O1a O    13.2618   -6.6650
            76  C1y C    10.9143   -6.6305
            77  N1c N    10.9367   -4.4417
            78  C1a C    12.1369   -3.7748
            79  C1a C     9.7589   -3.7358
            80  O5x O    10.8265  -10.6939
            81  O1a O     9.7067  -10.0102
            82  C1y C     9.7319   -7.2905
            83  C1z C     9.7601   -8.6392
            84  C2y C     8.4739   -9.3050
            85  C2y C     7.3788   -8.6219
            86  C5x C     6.2080   -9.2992
            87  C8y C     5.0428   -8.6162
            88  C8y C     3.8662   -9.2935
            89  C8x C     2.6895   -8.6219
            90  C8x C     2.6895   -7.2618
            91  C8x C     3.8603   -6.5788
            92  C8y C     5.0485   -7.2562
            93  C1y C     6.2195   -6.5845
            94  C1y C     7.3202   -7.2676
            95  C1y C     8.5725   -6.6018
            96  O1a O     8.5624   -4.8852
            97  C1a C     6.2247   -4.8715
            98  O1a O     3.8662  -10.6536
            99  O5x O     6.2080  -10.6536
            100 O1a O     8.4682  -10.6652
            101 C5x C    10.8742   -9.3336
            102 C2y C    12.0563   -8.6737
            103 C5a C    13.2215   -9.3739
            104 N1a N    14.4096   -8.7081
            105 O5a O    13.2497  -10.7340
            106 C2y C    12.0678   -7.3249
            107 O1a O    13.2618   -6.6650
            108 C1y C    10.9143   -6.6305
            109 N1c N    10.9367   -4.4417
            110 C1a C    12.1369   -3.7748
            111 C1a C     9.7589   -3.7358
            112 O5x O    10.8265  -10.6939
            113 O1a O     9.7067  -10.0102
BOND        121
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     1   9 2
            10    3  10 2
            11    3  11 1
            12    1  12 1
            13    5  13 1
            14    5  14 2
            15    7  15 2
            16    7  16 1
            17   21  25 2
            18   21  26 1
            19   22  27 1
            20   22  28 2
            21   23  29 1
            22   24  30 1
            23   25  31 1
            24   27  32 1
            25   30  33 1
            26   31  34 1
            27   31  35 2
            28   32  36 1
            29   32  37 2
            30   33  38 1
            31   34  39 1
            32   38  40 2
            33   39  41 2
            34   39  42 1
            35   23  27 2
            36   24  25 1
            37   33  34 2
            38   40  41 1
            39   30  43 1 #Down
            40   19  44 1 #Down
            41   17  18 1
            42   44  45 1
            43   17  19 1
            44   44  46 1
            45   17  20 1
            46   18  21 1
            47   18  22 1
            48   20  47 1 #Down
            49   19  23 1
            50   18  48 1 #Down
            51   20  24 1
            52   52  53 2
            53   52  68 1
            54   69  70 1
            55   69  80 2
            56   74  75 1
            57   62  61 1
            58   53  54 1
            59   70  71 1
            60   61  60 1
            61   54  55 1
            62   54  67 2
            63   71  72 1
            64   71  73 2
            65   60  59 1
            66   55  56 1
            67   59  58 2
            68   56  57 2
            69   56  66 1
            70   74  70 2
            71   62  53 1
            72   60  55 2
            73   58  57 1
            74   61  65 1 #Down
            75   76  77 1 #Down
            76   50  51 1
            77   77  78 1
            78   50  76 1
            79   77  79 1
            80   50  63 1
            81   51  52 1
            82   51  69 1
            83   63  64 1 #Down
            84   76  74 1
            85   51  81 1 #Down
            86   63  62 1
            87   84  85 2
            88   84 100 1
            89  101 102 1
            90  101 112 2
            91  106 107 1
            92   94  93 1
            93   85  86 1
            94  102 103 1
            95   93  92 1
            96   86  87 1
            97   86  99 2
            98  103 104 1
            99  103 105 2
            100  92  91 1
            101  87  88 1
            102  91  90 2
            103  88  89 2
            104  88  98 1
            105 106 102 2
            106  94  85 1
            107  92  87 2
            108  90  89 1
            109  93  97 1 #Down
            110 108 109 1 #Down
            111  82  83 1
            112 109 110 1
            113  82 108 1
            114 109 111 1
            115  82  95 1
            116  83  84 1
            117  83 101 1
            118  95  96 1 #Down
            119 108 106 1
            120  83 113 1 #Down
            121  95  94 1


entry: D03906
name: --- - Draflazine (USAN)
formula: C30H33Cl2F2N5O2
activity: Cardioprotectant
comment: nucleoside transporter inhibitor
kcf:
ATOM        41
            1   C8x C    21.2800  -17.0800
            2   C8y C    21.2800  -18.4800
            3   C8x C    22.4700  -19.1100
            4   C8x C    23.6600  -18.4800
            5   C8y C    23.6600  -17.0800
            6   C8x C    22.4700  -16.3800
            7   C8x C    26.0400  -18.4800
            8   C8y C    26.0400  -17.0800
            9   C1c C    24.8500  -16.3800
            10  C8x C    27.2300  -19.1100
            11  C8y C    28.4200  -18.4800
            12  C8x C    28.4200  -17.0800
            13  C8x C    27.2300  -16.3800
            14  X   F    20.0900  -19.1100
            15  X   F    29.6100  -19.1100
            16  C1b C    24.8500  -14.2800
            17  C1b C    26.0624  -13.5800
            18  C1b C    26.0625  -12.1802
            19  C1b C    27.2581  -11.4898
            20  N1y N    28.4452  -12.1752
            21  C1x C    28.4452  -13.5798
            22  C1y C    29.6577  -14.2797
            23  N1y N    30.8701  -13.5797
            24  C1x C    30.8700  -12.1752
            25  C1x C    29.6576  -11.4752
            26  C5a C    29.6577  -15.6798
            27  C1b C    32.0826  -14.2797
            28  C5a C    33.2778  -13.5894
            29  N1b N    34.4654  -14.2749
            30  O5a O    33.2779  -12.1803
            31  C8y C    35.6564  -13.5870
            32  C8y C    36.8461  -14.2737
            33  C8x C    38.0584  -13.5736
            34  C8y C    38.0583  -12.1736
            35  C8x C    36.8687  -11.4869
            36  C8y C    35.6563  -12.1870
            37  X   Cl   34.4212  -11.4738
            38  X   Cl   36.8463  -15.6798
            39  N1a N    39.2840  -11.4656
            40  N1a N    30.8869  -16.3896
            41  O5a O    28.4620  -16.3703
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   22  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   36  37 1
            41   32  38 1
            42   34  39 1
            43   26  40 1
            44   26  41 2


entry: D03907
name: --- - Dribendazole (USAN)
formula: C15H19N3O2S
activity: Anthelmintic
kcf:
ATOM        21
            1   C8y C    10.7800  -16.1000
            2   C8x C    10.7800  -17.5000
            3   C8x C    11.9924  -18.2000
            4   C8y C    13.2049  -17.5000
            5   C8y C    13.2049  -16.1000
            6   C8x C    11.9924  -15.4000
            7   N4x N    14.5364  -17.9326
            8   C8y C    15.3593  -16.8000
            9   N5x N    14.5364  -15.6674
            10  N1b N    16.7300  -16.8000
            11  S2a S     9.5676  -15.4000
            12  C1y C     8.3721  -16.0904
            13  C1x C     7.1847  -15.4049
            14  C1x C     5.9723  -16.1050
            15  C1x C     5.9724  -17.5050
            16  C1x C     7.1597  -18.1904
            17  C1x C     8.3721  -17.4904
            18  C7a C    17.4300  -18.0124
            19  O7a O    18.8298  -18.0124
            20  O7a O    16.7396  -19.2079
            21  C1a C    19.5396  -16.7832
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  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   12  17 1
            20   10  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1


entry: D03908
name: --- - Drinidene (USAN)
formula: C10H9NO
activity: Analgesic
kcf:
ATOM        12
            1   C8x C    14.9800  -17.2900
            2   C8x C    14.9800  -18.6900
            3   C8x C    16.1924  -19.3900
            4   C8y C    17.4049  -18.6900
            5   C8y C    17.4049  -17.2900
            6   C8x C    16.1924  -16.5900
            7   C1x C    18.7364  -19.1226
            8   C2y C    19.5593  -17.9900
            9   C5x C    18.7364  -16.8574
            10  O5x O    19.1675  -15.5306
            11  C2b C    20.9300  -17.9900
            12  N1a N    21.6300  -19.2024
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    9  10 2
            12    8  11 2
            13   11  12 1


entry: D03909
name: --- - Drobuline (USAN)
formula: C19H25NO
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        21
            1   C8x C    25.8912  -16.4576
            2   C8x C    25.8912  -17.8581
            3   C8x C    27.1040  -18.5584
            4   C8x C    28.3170  -17.8581
            5   C8y C    28.3170  -16.4576
            6   C8x C    27.1040  -15.7574
            7   C8x C    30.7426  -17.8581
            8   C8y C    30.7426  -16.4576
            9   C1c C    29.5298  -15.7574
            10  C8x C    31.9555  -18.5584
            11  C8x C    33.1684  -17.8581
            12  C8x C    33.1684  -16.4576
            13  C8x C    31.9555  -15.7574
            14  C1b C    29.5298  -14.3569
            15  C1c C    30.7447  -13.6554
            16  C1b C    31.9416  -14.3467
            17  O1a O    30.7447  -12.2563
            18  N1b N    33.1793  -13.6319
            19  C1c C    34.3833  -14.3272
            20  C1a C    35.5760  -13.6390
            21  C1a C    34.3833  -15.7499
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1


entry: D03910
name: --- - Drocinonide (USAN)
formula: C24H35FO6
activity: Anti-inflammatory
kcf:
ATOM        31
            1   C1z C    44.2114  -24.9318
            2   C1z C    42.8966  -25.3460
            3   C1y C    45.0098  -26.0544
            4   O2x O    45.0277  -23.8271
            5   C5a C    44.2519  -23.4933
            6   C1y C    42.8846  -26.7147
            7   C1x C    41.7198  -24.6496
            8   C1a C    42.8736  -23.9068
            9   C1x C    44.1874  -27.1529
            10  O2x O    46.3591  -25.6401
            11  C1z C    46.3304  -24.2715
            12  C1b C    43.0740  -22.7398
            13  O5a O    45.0899  -22.2482
            14  C1y C    41.6959  -27.3991
            15  C1y C    40.5253  -25.3281
            16  O1a O    43.0680  -21.3026
            17  C1z C    40.5132  -26.7029
            18  C1x C    41.6959  -28.7798
            19  O1a O    39.3805  -24.4771
            20  C1z C    39.3065  -27.3812
            21  C1x C    40.5011  -29.4642
            22  C1y C    39.3706  -28.7679
            23  C1x C    38.1178  -26.6968
            24  C1a C    39.3017  -25.9431
            25  C1x C    38.1178  -29.4583
            26  C1x C    36.9231  -27.3812
            27  C5x C    36.9231  -28.7679
            28  O5x O    35.7226  -29.4583
            29  X   F    40.5592  -28.1617
            30  C1a C    47.6900  -24.6357
            31  C1a C    46.6948  -22.9119
BOND        35
            1     5  12 1
            2     5  13 2
            3     6  14 1
            4     7  15 1
            5    12  16 1
            6    14  17 1
            7    14  18 1
            8    15  19 1 #Up
            9    17  20 1
            10   18  21 1
            11   20  22 1
            12   20  23 1
            13   20  24 1 #Up
            14   22  25 1
            15   23  26 1
            16   25  27 1
            17   27  28 2
            18    6   9 1
            19   10  11 1
            20   15  17 1
            21   21  22 1
            22   26  27 1
            23   17  29 1 #Down
            24    1   2 1
            25    1   3 1
            26    1   4 1
            27    1   5 1 #Up
            28    2   6 1
            29    2   7 1
            30    2   8 1 #Up
            31    3   9 1
            32    3  10 1
            33    4  11 1
            34   11  30 1
            35   11  31 1


entry: D03911
name: --- - Droloxifene (USAN)
formula: C26H29NO2
activity: Antineoplastic
remark: Same as: C14296
kcf:
ATOM        29
            1   C8y C    13.7200  -21.9100
            2   C8x C    13.7200  -23.3100
            3   C8x C    14.9324  -24.0100
            4   C8x C    16.1449  -23.3100
            5   C8y C    16.1449  -21.9100
            6   C8x C    14.9324  -21.2100
            7   C8x C    18.5697  -23.3100
            8   C8y C    18.5697  -21.9100
            9   C2c C    17.3573  -21.2100
            10  C8x C    19.7822  -24.0100
            11  C8y C    20.9946  -23.3100
            12  C8x C    20.9946  -21.9100
            13  C8x C    19.7822  -21.2100
            14  O1a O    12.5076  -21.2100
            15  C2c C    17.3573  -19.8100
            16  C8y C    18.5718  -19.1088
            17  C1b C    16.1469  -19.1112
            18  C1a C    14.9524  -19.8010
            19  C8x C    19.7683  -19.7998
            20  C8x C    20.9808  -19.0999
            21  C8x C    20.9809  -17.6999
            22  C8x C    19.7844  -17.0090
            23  C8x C    18.5719  -17.7088
            24  O2a O    22.2111  -24.0123
            25  C1b C    23.4086  -23.3208
            26  C1b C    24.5949  -24.0057
            27  N1c N    25.7867  -23.3174
            28  C1a C    26.9759  -24.0039
            29  C1a C    25.7867  -21.9103
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     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    1  14 1
            16    9  15 2
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1


entry: D03912
name: --- - Droloxifene citrate (USAN)
formula: C26H29NO2. C6H8O7
activity: Antineoplastic
kcf:
ATOM        42
            1   C1d C    38.3199  -16.1231
            2   C1b C    37.1097  -16.8186
            3   C1b C    39.5302  -16.8128
            4   C6a C    39.0098  -14.9069
            5   O1a O    37.6125  -14.9069
            6   C6a C    35.9052  -16.1288
            7   C6a C    39.5184  -18.2102
            8   O6a O    38.3023  -13.6909
            9   O6a O    40.4129  -14.9069
            10  O6a O    34.6952  -16.8303
            11  O6a O    35.8936  -14.7315
            12  O6a O    40.7287  -18.9117
            13  O6a O    38.3023  -18.9058
            14  C8y C    23.0755  -18.6227
            15  C8x C    23.0755  -20.0273
            16  C8x C    24.2919  -20.7296
            17  C8x C    25.5085  -20.0273
            18  C8y C    25.5085  -18.6227
            19  C8x C    24.2919  -17.9204
            20  C8x C    27.9413  -20.0273
            21  C8y C    27.9413  -18.6227
            22  C2c C    26.7249  -17.9204
            23  C8x C    29.1578  -20.7296
            24  C8y C    30.3742  -20.0273
            25  C8x C    30.3742  -18.6227
            26  C8x C    29.1578  -17.9204
            27  O1a O    21.8591  -17.9204
            28  C2c C    26.7249  -16.5157
            29  C8y C    27.9434  -15.8122
            30  C1b C    25.5105  -15.8146
            31  C1a C    24.3120  -16.5067
            32  C8x C    29.1439  -16.5055
            33  C8x C    30.3604  -15.8033
            34  C8x C    30.3605  -14.3986
            35  C8x C    29.1600  -13.7054
            36  C8x C    27.9435  -14.4075
            37  O2a O    31.5948  -20.7319
            38  C1b C    32.7962  -20.0382
            39  C1b C    33.9865  -20.7253
            40  N1c N    35.1822  -20.0347
            41  C1a C    36.3754  -20.7235
            42  C1a C    35.1822  -18.6230
BOND        43
            1     3   7 1
            2     4   8 1
            3     4   9 2
            4     6  10 1
            5     6  11 2
            6     7  12 1
            7     7  13 2
            8     1   2 1
            9     1   3 1
            10    1   4 1
            11    1   5 1
            12    2   6 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   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   14  27 1
            28   22  28 2
            29   28  29 1
            30   28  30 1
            31   30  31 1
            32   29  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   29  36 1
            38   24  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   40  42 1


entry: D03913
name: --- - Drometrizole (USAN)
formula: C13H11N3O
activity: Ultraviolet screen
kcf:
ATOM        17
            1   N4y N    21.9420  -17.6120
            2   C8y C    23.3380  -17.6237
            3   N5x N    21.1101  -18.7348
            4   N5x N    21.1334  -16.4721
            5   C8x C    24.0186  -18.8510
            6   C8y C    24.0476  -16.4255
            7   C8y C    19.7840  -18.2810
            8   C8y C    19.8014  -16.8850
            9   C8y C    25.4204  -18.8627
            10  C8x C    25.4437  -16.4429
            11  C8x C    18.5683  -18.9674
            12  C8x C    18.5974  -16.1753
            13  C8x C    26.1300  -17.6586
            14  C8x C    17.3643  -18.2578
            15  C8x C    17.3758  -16.8560
            16  O1a O    23.3592  -15.2002
            17  C1a C    26.1146  -20.0899
BOND        19
            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    6  16 1
            19    9  17 1


entry: D03914
name: --- - Dronedarone hydrochloride (USAN)
formula: C31H44N2O5S. HCl
activity: Antiarrhythmic
remark: Therapeutic category: 2129
kcf:
ATOM        40
            1   C8y C    22.8367  -17.7635
            2   C8x C    22.8367  -19.1718
            3   C8x C    24.0563  -19.8760
            4   C8y C    25.2760  -19.1718
            5   C8y C    25.2760  -17.7635
            6   C8x C    24.0563  -17.0594
            7   O2x O    26.6154  -19.6070
            8   C8y C    27.4432  -18.4677
            9   C8y C    26.6154  -17.3284
            10  N1b N    21.6172  -17.0594
            11  S4a S    20.4146  -17.7539
            12  C1a C    19.1949  -18.4580
            13  O3c O    21.1296  -18.9929
            14  O3c O    19.7219  -16.5537
            15  C5a C    26.6154  -15.9201
            16  C8y C    27.8471  -15.2087
            17  O5a O    25.4191  -15.2294
            18  C1b C    28.8220  -18.4677
            19  C8x C    29.0672  -15.9128
            20  C8x C    30.2867  -15.2085
            21  C8y C    30.2863  -13.8002
            22  C8x C    29.0664  -13.0960
            23  C8x C    27.8468  -13.8004
            24  O2a O    31.5077  -13.0947
            25  C1b C    32.7291  -13.7996
            26  C1b C    33.9139  -13.1152
            27  C1b C    35.1174  -13.8099
            28  N1c N    36.3111  -13.1205
            29  C1b C    37.5100  -13.8127
            30  C1b C    38.7060  -13.1219
            31  C1b C    29.5262  -17.2481
            32  C1b C    30.9343  -17.2481
            33  C1a C    31.6289  -16.0454
            34  C1b C    36.3110  -11.7080
            35  C1b C    37.5118  -11.0146
            36  C1b C    38.7052  -11.7034
            37  C1a C    39.9039  -11.0110
            38  C1b C    39.9037  -13.8134
            39  C1a C    41.1003  -13.1223
            40  X   Cl   36.3300  -18.7600
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19    8  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   18  31 1
            34   31  32 1
            35   32  33 1
            36   28  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   30  38 1
            41   38  39 1


entry: D03915
name: --- - Droprenilamine (USAN) - Valcor (TN)
formula: C24H33N
activity: Vasodilator [coronary]
kcf:
ATOM        25
            1   C1c C    19.9500  -18.7347
            2   C8y C    18.7434  -19.4462
            3   C8y C    21.1678  -19.4345
            4   C1b C    19.9441  -17.3362
            5   C8x C    18.7434  -20.8563
            6   C8x C    17.5254  -18.7463
            7   C8x C    21.1678  -20.8330
            8   C8x C    22.3614  -18.7230
            9   C1b C    21.1562  -16.6375
            10  C8x C    17.5312  -21.5492
            11  C8x C    16.3191  -19.4521
            12  C8x C    22.3730  -21.5259
            13  C8x C    23.5794  -19.4171
            14  N1b N    21.1504  -15.2331
            15  C8x C    16.3133  -20.8563
            16  C8x C    23.5853  -20.8214
            17  C1c C    22.3554  -14.5275
            18  C1b C    23.5561  -15.2274
            19  C1a C    22.3554  -13.1290
            20  C1y C    24.7742  -14.5275
            21  C1x C    25.9804  -15.2390
            22  C1x C    24.7742  -13.1349
            23  C1x C    27.1986  -14.5390
            24  C1x C    25.9804  -12.4363
            25  C1x C    27.2044  -13.1407
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   11  15 2
            26   13  16 1
            27   24  25 1


entry: D03917
name: --- - Drospirenone (USAN)
formula: C24H30O3
activity: Aldosterone antagonist
comment: Component of Angeliq (TN)
kcf:
ATOM        27
            1   C1x C    25.2764  -16.2470
            2   C5x C    25.2764  -17.6415
            3   C2x C    26.4841  -18.3387
            4   C2y C    27.6918  -17.6415
            5   C1z C    27.6918  -16.2470
            6   C1x C    26.4841  -15.5497
            7   C1y C    28.8995  -18.3387
            8   C1y C    30.1071  -17.6415
            9   C1y C    30.1071  -16.2470
            10  C1y C    28.8995  -15.5497
            11  C1y C    31.3149  -15.5497
            12  C1z C    31.3149  -14.1552
            13  C1x C    30.1071  -13.4579
            14  C1x C    28.8995  -14.1552
            15  C1y C    32.6412  -15.9806
            16  C1y C    33.4608  -14.8524
            17  C1z C    32.6412  -13.7243
            18  O5x O    24.0688  -18.3387
            19  C1a C    31.3149  -12.7607
            20  C1a C    27.6918  -14.8524
            21  C1x C    30.1071  -19.0360
            22  C1x C    33.9882  -16.3416
            23  O7x O    34.0359  -13.6969
            24  C7x C    34.4465  -12.3643
            25  C1x C    33.3058  -11.5620
            26  C1x C    32.1903  -12.3988
            27  O7x O    35.7574  -11.9163
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23    5  20 1 #Up
            24    7  21 1 #Up
            25    8  21 1 #Up
            26   15  22 1 #Up
            27   16  22 1 #Up
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   17  23 1 #Up
            32   17  26 1 #Down
            33   24  27 2


entry: D03918
name: --- - Drotrecogin alfa (activated) (USAN) - Drotrecogin alfa - Xigris (TN)
formula: C2000H3059N559O610S31
activity:
Antithrombotic; Profibrinalytic; Anti-inflammatory used in the treatment of sepsis, stroke, and acute thrombotic diseases with high mortality and/or morbidity


entry: D03920
name: --- - Duazomycin (USAN)
formula: C8H11N3O4
activity: Antineoplastic
kcf:
ATOM        15
            1   N0  N    17.5311  -18.4397 #+
            2   C2b C    18.7463  -17.7382
            3   C5a C    19.9615  -18.4397
            4   C1b C    21.1766  -17.7382
            5   C1b C    22.3917  -18.4397
            6   C1c C    23.6070  -17.7382
            7   N2b N    16.3160  -17.7382 #-
            8   O5a O    19.9615  -19.8427
            9   C6a C    24.8428  -18.4520
            10  N1b N    23.6071  -16.3353
            11  O6a O    26.0518  -17.7542
            12  C5a C    22.4128  -15.6455
            13  C1a C    21.2248  -16.3312
            14  O5a O    22.4128  -14.2306
            15  O6a O    24.8425  -19.8800
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     3   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    9  15 2


entry: D03921
name: --- - Duoperone fumarate (USAN)
formula: C28H26F4N2OS. C4H4O4
activity: Neuroleptic
kcf:
ATOM        44
            1   C8y C    23.3513  -20.0213
            2   C8x C    23.3513  -21.4276
            3   C8x C    24.5467  -22.1309
            4   C8x C    24.5467  -19.3180
            5   C8y C    25.7422  -20.0213
            6   C8y C    25.7422  -21.4276
            7   S2x S    26.9376  -22.1309
            8   N4y N    27.0079  -19.3180
            9   C8y C    28.2035  -20.0213
            10  C8y C    28.2035  -21.4276
            11  C8x C    29.3988  -22.1309
            12  C8x C    30.5942  -21.4276
            13  C8x C    30.5942  -20.0213
            14  C1b C    27.0079  -17.9116
            15  C1b C    28.2035  -17.2085
            16  C8x C    29.3988  -19.3180
            17  C1d C    22.1040  -19.3081
            18  X   F    20.8876  -18.6059
            19  X   F    21.4171  -20.5043
            20  X   F    22.8157  -18.0686
            21  C1b C    29.4285  -17.9094
            22  N1y N    30.6122  -17.2196
            23  C1x C    31.8108  -17.9054
            24  C1y C    33.0205  -17.2007
            25  C1x C    33.0150  -15.8007
            26  C1x C    31.8165  -15.1149
            27  C1x C    30.6068  -15.8196
            28  C5a C    34.2587  -17.9090
            29  C8y C    35.4421  -17.2194
            30  O5a O    34.2646  -19.3196
            31  C8x C    36.6409  -17.9052
            32  C8x C    37.8505  -17.2004
            33  C8y C    37.8450  -15.8004
            34  C8x C    36.6462  -15.1146
            35  C8x C    35.4365  -15.8194
            36  X   F    39.0644  -15.0896
            37  C6a C    36.3256  -20.7250
            38  C2b C    37.5282  -21.4223
            39  O6a O    35.1229  -21.4223
            40  O6a O    36.3256  -19.3366
            41  C2b C    38.7366  -20.7250
            42  C6a C    39.9393  -21.4223
            43  O6a O    41.1419  -20.7250
            44  O6a O    39.9393  -22.8107
BOND        47
            1     9   8 1
            2     8   5 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  16 2
            11   16   9 1
            12    1   2 2
            13    2   3 1
            14    5   6 1
            15    8  14 1
            16    6   7 1
            17   14  15 1
            18    7  10 1
            19    1  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   24  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   29  35 1
            40   33  36 1
            41   37  38 1
            42   37  39 1
            43   37  40 2
            44   38  41 2
            45   41  42 1
            46   42  43 1
            47   42  44 2


entry: D03924
name: --- - Dymanthine hydrochloride (USAN)
formula: C20H43N. HCl
activity: Anthelmintic
kcf:
ATOM        22
            1   C1a C    28.2800  -17.0100
            2   C1b C    27.0900  -16.3100
            3   C1b C    25.8300  -17.0100
            4   C1b C    24.6400  -16.3100
            5   N1c N    23.4500  -17.0100
            6   C1a C    22.2600  -16.3100
            7   C1a C    23.4500  -18.4100
            8   X   Cl   31.4300  -17.1500
            9   C1b C    25.8300  -17.0100
            10  C1b C    24.6400  -16.3100
            11  C1b C    25.8300  -17.0100
            12  C1b C    24.6400  -16.3100
            13  C1b C    25.8300  -17.0100
            14  C1b C    24.6400  -16.3100
            15  C1b C    25.8300  -17.0100
            16  C1b C    24.6400  -16.3100
            17  C1b C    25.8300  -17.0100
            18  C1b C    24.6400  -16.3100
            19  C1b C    25.8300  -17.0100
            20  C1b C    24.6400  -16.3100
            21  C1b C    25.8300  -17.0100
            22  C1b C    24.6400  -16.3100
BOND        20
            1     1   2 1
            2     5   6 1
            3     5   7 1
            4     2   3 1
            5     3   4 1
            6     4   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   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22   5 1


entry: D03925
activity: Immunizing agent [passive]
remark: Therapeutic category: 6331
name:
--- 
- Freeze-dried diphtheria antitoxin, equine (JP15)
- Diphtheria antitoxin
- Freeze-dried diphtheria antitoxin (TN)


entry: D03927
activity: Immunizing agent [active]
remark: Therapeutic category: 6322
comment: Component of Infanrix (TN)
name:
--- 
- Adsorbed diphtheria toxoid for adult use (JP15)
- Diphtheria toxoid absorbed
- Adsorbed diphtheria toxoid for adult use (TN)


entry: D03929
name: --- - Ecadotril (USAN)
formula: C21H23NO4S
activity: Antihypertensive
kcf:
ATOM        27
            1   C8x C     7.7000  -17.7800
            2   C8x C     7.7000  -19.1800
            3   C8x C     8.9124  -19.8800
            4   C8x C    10.1249  -19.1800
            5   C8y C    10.1249  -17.7800
            6   C8x C     8.9124  -17.0800
            7   C1b C    12.5497  -19.1800
            8   C1c C    12.5497  -17.7800
            9   C1b C    11.3373  -17.0800
            10  N1b N    14.9746  -17.7800
            11  C5a C    13.7622  -17.0800
            12  O5a O    13.7622  -15.6803
            13  C1b C    16.1911  -17.0777
            14  C7a C    17.3886  -17.7692
            15  O7a O    18.5749  -17.0843
            16  O7a O    17.3887  -19.1797
            17  C1b C    19.7667  -17.7726
            18  C8y C    20.9559  -17.0861
            19  C8x C    22.1462  -17.7735
            20  C8x C    23.3587  -17.0736
            21  C8x C    23.3589  -15.6736
            22  C8x C    22.1686  -14.9862
            23  C8x C    20.9561  -15.6861
            24  S2a S    11.3226  -19.8886
            25  C5a C    11.3153  -21.2798
            26  O5a O    10.1179  -21.9630
            27  C1a C    12.5425  -21.9969
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     8   9 1
            8     5   9 1
            9    10  11 1
            10    8  11 1
            11    8   7 1 #Up
            12   11  12 2
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  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    7  24 1
            26   24  25 1
            27   25  26 2
            28   25  27 1


entry: D03930
name: --- - Ecalcidene (USAN)
formula: C29H45NO3
activity: Treatment of psoriasis
kcf:
ATOM        33
            1   C1x C    23.6871  -15.5816
            2   C1y C    22.2882  -15.6368
            3   C1x C    21.5759  -16.7709
            4   C1y C    22.2625  -17.9899
            5   C2y C    23.6614  -18.0047
            6   C2y C    24.3737  -16.8005
            7   C2a C    24.3589  -19.2424
            8   C2b C    25.7752  -16.7874
            9   C2b C    26.9699  -16.0975
            10  O1a O    21.5391  -19.2126
            11  O1a O    21.6015  -14.3480
            12  C2y C    26.9701  -14.6890
            13  C1y C    28.1606  -14.0015
            14  C1z C    28.1605  -12.6025
            15  C1x C    26.9489  -11.9031
            16  C1x C    25.7584  -12.5905
            17  C1x C    25.7585  -13.9896
            18  C1x C    29.4912  -14.4337
            19  C1x C    30.3135  -13.3019
            20  C1y C    29.4911  -12.1701
            21  C1a C    28.1605  -11.2035
            22  C1c C    29.4966  -10.7754
            23  C1b C    30.7396  -10.0689
            24  C1a C    28.3023  -10.0747
            25  C1b C    31.9701  -10.7909
            26  C5a C    33.1741  -10.1069
            27  N1y N    34.4022  -10.8279
            28  O5a O    33.1840   -8.7059
            29  C1x C    34.3921  -12.2290
            30  C1x C    35.5986  -12.9372
            31  C1x C    36.8152  -12.2464
            32  C1x C    36.8253  -10.8454
            33  C1x C    35.6187  -10.1372
BOND        36
            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 2
            8     6   8 2
            9     8   9 1
            10    4  10 1 #Up
            11    2  11 1 #Down
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   14  21 1 #Up
            24   20  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   27  33 1


entry: D03931
name: --- - Ecallantide (USAN)
formula: C305H442N88O91S8
activity:
Treatment of hereditary angioedema; Reduction of blood loss during cardiothoracic surgery [plasma kallikrein inhibitor]


entry: D03932
name: --- - Ecamsule (USAN) - Mexoryl SX
formula: C28H34O8S2
activity: Sunscreen
comment: Component of Anthelios Sx (TN)
kcf:
ATOM        38
            1   C8y C    28.9014  -14.7603
            2   C8x C    28.9014  -16.1197
            3   C8x C    30.0569  -16.7994
            4   C8y C    31.2803  -16.1197
            5   C8x C    31.2803  -14.7603
            6   C8x C    30.0569  -14.0806
            7   C2b C    27.7459  -14.0806
            8   C2b C    32.4358  -16.7994
            9   C2y C    26.5905  -14.7603
            10  C2y C    33.5912  -16.1197
            11  C1z C    23.9397  -13.8087
            12  C5x C    26.5905  -16.0517
            13  C1z C    25.3670  -15.7798
            14  C1y C    25.5030  -14.3525
            15  C1x C    24.3475  -16.5275
            16  C1x C    24.3475  -15.1002
            17  C1a C    22.6483  -13.8006
            18  C1a C    23.9437  -12.4494
            19  O5x O    27.4741  -17.0712
            20  C1b C    25.3670  -17.1392
            21  S4a S    24.2116  -17.8189
            22  O3c O    23.0561  -18.4986
            23  O3c O    23.5319  -16.6634
            24  O1d O    24.8912  -18.9744
            25  C1z C    36.2420  -17.0712
            26  C5x C    33.5912  -14.8283
            27  C1z C    34.8147  -15.1002
            28  C1y C    34.6787  -16.5275
            29  C1x C    35.8342  -14.3525
            30  C1x C    35.8342  -15.7798
            31  C1a C    37.5334  -17.0794
            32  C1a C    36.2380  -18.4306
            33  O5x O    32.7077  -13.8087
            34  C1b C    34.8147  -13.7408
            35  S4a S    35.9702  -13.0611
            36  O3c O    37.1256  -12.3814
            37  O3c O    36.6498  -14.2166
            38  O1d O    35.2905  -11.9056
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 2
            10    8  10 2
            11   12  13 1
            12   12   9 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   16  15 1
            17   11  13 1
            18   14  11 1
            19   11  17 1
            20   11  18 1
            21   12  19 2
            22   13  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 2
            26   21  24 1
            27   26  27 1
            28   26  10 1
            29   10  28 1
            30   27  29 1
            31   28  30 1
            32   30  29 1
            33   25  27 1
            34   28  25 1
            35   25  31 1
            36   25  32 1
            37   26  33 2
            38   27  34 1
            39   34  35 1
            40   35  36 2
            41   35  37 2
            42   35  38 1


entry: D03933
name: --- - Eclanamine maleate (USAN)
formula: C16H22Cl2N2O. C4H4O4
activity: Antidepressant
kcf:
ATOM        29
            1   C2b C    37.2789  -15.0506
            2   C2b C    35.5800  -15.0506
            3   C6a C    37.9160  -16.2540
            4   C6a C    34.9429  -16.2540
            5   O6a O    37.2789  -17.3158
            6   O6a O    39.2610  -16.2540
            7   O6a O    33.5271  -16.2540
            8   O6a O    35.5800  -17.3158
            9   C8y C    22.2010  -16.4664
            10  C8y C    22.2010  -17.8822
            11  C8x C    23.4044  -18.5900
            12  C8x C    24.6786  -17.8822
            13  C8y C    24.6786  -16.4664
            14  C8x C    23.4044  -15.7585
            15  N1c N    25.8820  -15.7585
            16  C5a C    27.0854  -16.4664
            17  C1b C    28.2888  -15.7585
            18  O5a O    27.0854  -17.8822
            19  C1a C    29.4922  -16.4664
            20  X   Cl   20.9976  -15.7585
            21  X   Cl   20.9976  -18.5900
            22  C1y C    25.8820  -14.3427
            23  C1y C    27.0146  -13.4933
            24  C1x C    26.5899  -12.2191
            25  C1x C    25.1741  -12.2191
            26  C1x C    24.7494  -13.4933
            27  N1c N    28.3596  -13.4980
            28  C1a C    29.0562  -12.3012
            29  C1a C    29.0582  -14.7177
BOND        29
            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 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19    9  20 1
            20   10  21 1
            21   22  15 1 #Down
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   22  26 1
            27   23  27 1
            28   27  28 1
            29   27  29 1


entry: D03934
name: --- - Eclazolast (USAN)
formula: C12H12ClNO4
activity: Anti-allergic; Inhibitor [mediator release]
kcf:
ATOM        18
            1   C8y C    27.0297  -15.8227
            2   C8y C    27.0238  -17.2264
            3   O2x O    28.3690  -15.3958
            4   C8x C    25.8249  -15.1268
            5   N5x N    28.3572  -17.6652
            6   C8x C    25.8249  -17.9225
            7   C8y C    29.1877  -16.5363
            8   C8x C    24.6084  -15.8227
            9   C8y C    24.6084  -17.2207
            10  C7a C    30.5797  -16.5306
            11  X   Cl   23.3920  -17.9165
            12  O7a O    31.2770  -17.7269
            13  O7a O    31.2820  -15.3026
            14  C1b C    32.6790  -15.2971
            15  C1b C    33.3624  -14.1024
            16  O2a O    34.7780  -14.0965
            17  C1b C    35.4866  -12.8573
            18  C1a C    36.8775  -12.8517
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11    5   7 2
            12    8   9 1
            13   10  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1


entry: D03936
name: --- - Econazole (USAN)
formula: C18H15Cl3N2O
activity: Antifungal
remark: Same as: C08068
kcf:
ATOM        24
            1   C8y C    31.4297  -15.4056
            2   C1c C    31.4297  -14.0060
            3   C8y C    30.2168  -16.1054
            4   C8x C    32.6486  -16.1054
            5   C1b C    32.6428  -13.3004
            6   O2a O    30.2225  -13.3004
            7   C8x C    30.2168  -17.5051
            8   X   Cl   28.9921  -15.4056
            9   C8x C    32.6486  -17.5051
            10  N4y N    33.8498  -14.0119
            11  C1b C    29.0097  -14.0060
            12  C8y C    31.4297  -18.2106
            13  C8x C    34.9890  -13.2001
            14  C8x C    34.2628  -15.3382
            15  C8y C    27.8024  -13.3004
            16  X   Cl   31.4180  -19.6046
            17  C8x C    36.0985  -14.0344
            18  N5x N    35.6584  -15.3547
            19  C8x C    26.5952  -14.0060
            20  C8x C    27.8024  -11.9007
            21  C8x C    25.3764  -13.3004
            22  C8x C    26.5952  -11.2009
            23  C8y C    25.3764  -11.9007
            24  X   Cl   24.1575  -11.2009
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2


entry: D03937
name: --- - Ecopipam hydrochloride (USAN)
formula: C19H20ClNO. HCl
activity: Treatment of addiction disorders [selective dopamine receptor D1/D5 antagonist]
kcf:
ATOM        23
            1   C1y C    41.0797  -23.6232
            2   N1y N    42.3245  -22.9985
            3   C1x C    43.5969  -23.5763
            4   C1x C    43.9343  -24.9217
            5   C1y C    40.7976  -25.0004
            6   C8y C    43.0932  -26.0401
            7   C8y C    41.6952  -26.0712
            8   C1x C    40.0346  -22.6962
            9   C1x C    38.7093  -23.1377
            10  C8y C    38.4273  -24.5150
            11  C8y C    39.4722  -25.4419
            12  C8x C    40.9967  -27.2809
            13  C8y C    41.6952  -28.4907
            14  C8y C    43.0921  -28.4907
            15  C8x C    43.7905  -27.2809
            16  O1a O    40.9816  -29.7271
            17  X   Cl   43.7950  -29.7078
            18  C8x C    37.1020  -24.9565
            19  C8x C    36.8217  -26.3251
            20  C8x C    37.8667  -27.2520
            21  C8x C    39.1921  -26.8105
            22  C1a C    42.3674  -21.5990
            23  X   Cl   47.9627  -25.0181
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   6 2
            18   13  16 1
            19   14  17 1
            20   10  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   11  21 2
            25    2  22 1


entry: D03938
name: --- - Ecopladib (USAN)
formula: C39H33Cl3N2O5S
activity: Treatment of pain and symptomatic management of arthritis
kcf:
ATOM        50
            1   C8x C    22.4620  -20.6282
            2   C8x C    22.4620  -22.0267
            3   C8x C    23.6730  -22.7259
            4   C8x C    24.8842  -22.0267
            5   C8y C    24.8842  -20.6282
            6   C8x C    23.6730  -19.9290
            7   C8x C    27.3063  -22.0267
            8   C8y C    27.3063  -20.6282
            9   C1c C    26.0953  -19.9290
            10  C8x C    28.5175  -22.7259
            11  C8x C    29.7285  -22.0267
            12  C8x C    29.7285  -20.6282
            13  C8x C    28.5175  -19.9290
            14  N4y N    26.0953  -18.5305
            15  C8y C    27.2284  -17.7072
            16  C8y C    26.7956  -16.3752
            17  C8y C    25.3949  -16.3752
            18  C8y C    24.9621  -17.7072
            19  C8x C    24.4592  -15.3360
            20  C8y C    23.0913  -15.6266
            21  C8x C    22.6584  -16.9588
            22  C8x C    23.5942  -17.9980
            23  X   Cl   22.1390  -14.5696
            24  C1b C    28.4408  -18.4072
            25  C1b C    29.6533  -17.7072
            26  C1b C    27.4956  -15.0928
            27  C1b C    28.8956  -15.0928
            28  N1b N    30.8868  -18.4197
            29  S4a S    32.0908  -17.7246
            30  C1b C    33.2737  -18.4078
            31  C8y C    34.4674  -17.7186
            32  C8x C    35.6555  -18.4047
            33  C8y C    36.8680  -17.7048
            34  C8y C    36.8681  -16.3048
            35  C8x C    35.6800  -15.6187
            36  C8x C    34.4675  -16.3186
            37  X   Cl   38.0946  -15.5966
            38  X   Cl   38.0991  -18.4158
            39  O3c O    33.0807  -16.7347
            40  O3c O    31.1008  -16.7347
            41  O2a O    29.5875  -13.8949
            42  C8y C    31.0095  -13.8257
            43  C8x C    31.7836  -15.0269
            44  C8x C    33.1819  -15.0285
            45  C8y C    33.8219  -13.7833
            46  C8x C    33.0478  -12.5822
            47  C8x C    31.6495  -12.5806
            48  C6a C    35.2080  -13.7856
            49  O6a O    35.9689  -14.9664
            50  O6a O    35.8467  -12.5431
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   20  23 1
            27   15  24 1
            28   24  25 1
            29   16  26 1
            30   26  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   34  37 1
            42   33  38 1
            43   29  39 2
            44   29  40 2
            45   27  41 1
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   45  48 1
            54   48  49 2
            55   48  50 1


entry: D03940
name: --- - Eculizumab (USAN) - Alexion (TN)
activity:
Treatment of autoimmune disease such as rheumatoid arthritis, membranous nephritis, lupus nephritis, dermatomyositis, and autoimmune hemolytic anemias


entry: D03941
name: --- - Edaglitazone sodium (USAN)
formula: C24H19N2O4S2. Na
activity: Treatment of type 2 diabetes
kcf:
ATOM        33
            1   C8x C    24.4695  -14.6868
            2   C8x C    24.4695  -16.0912
            3   C8y C    25.6856  -16.7933
            4   C8y C    26.9019  -16.0912
            5   C8y C    26.9019  -14.6868
            6   C8y C    25.6856  -13.9847
            7   C8x C    28.2375  -16.5251
            8   C8x C    29.0630  -15.3890
            9   S2x S    28.2375  -14.2529
            10  C1b C    25.6856  -12.5805
            11  O2a O    25.6856  -18.1975
            12  C1b C    26.8849  -18.8900
            13  C1y C    26.8849  -11.8880
            14  S2x S    28.1965  -12.2946
            15  C5x C    28.9894  -11.1717
            16  N2x N    28.1664  -10.0705 #-
            17  C5x C    26.8650  -10.5130
            18  O5x O    25.7120   -9.6984
            19  O5x O    30.3696  -11.2236
            20  C1b C    28.0758  -18.2025
            21  C8y C    29.2709  -18.8926
            22  C8y C    29.2776  -20.3022
            23  O2x O    30.6190  -20.7317
            24  C8y C    31.4420  -19.5887
            25  N5x N    30.6093  -18.4528
            26  C1a C    28.1194  -21.1516
            27  C8y C    32.8347  -19.5829
            28  C8x C    33.5572  -20.8221
            29  C8x C    34.9616  -20.8162
            30  C8x C    35.6585  -19.5969
            31  C8x C    34.9360  -18.3577
            32  C8x C    33.5315  -18.3637
            33  Z   Na   29.9599   -9.8700 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   17  18 2
            21   15  19 2
            22   12  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   21  25 1
            29   22  26 1
            30   24  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1


entry: D03942
name: --- - Edatrexate (USAN)
formula: C22H25N7O5
activity: Antineoplastic
kcf:
ATOM        34
            1   C8y C    36.1200  -28.2100
            2   C8y C    36.1200  -29.6100
            3   N5x N    37.3800  -27.5100
            4   C8y C    34.9300  -27.5100
            5   N5x N    37.3800  -30.3100
            6   N5x N    34.9300  -30.3100
            7   C8y C    38.6400  -28.2100
            8   N5x N    33.7400  -28.2100
            9   N1a N    34.9300  -26.1100
            10  C8x C    38.6400  -29.6100
            11  C8y C    33.7400  -29.6100
            12  C1b C    39.8300  -27.5100
            13  N1a N    32.5500  -30.3100
            14  C1c C    41.0200  -28.2100
            15  C1b C    41.0200  -29.5400
            16  C1a C    42.2800  -30.2400
            17  C8y C    42.2800  -27.5100
            18  C8x C    42.2800  -26.0400
            19  C8x C    43.4700  -25.3400
            20  C8y C    44.7300  -26.1100
            21  C8x C    44.7300  -27.5100
            22  C8x C    43.4700  -28.2100
            23  C5a C    45.9200  -25.4100
            24  N1b N    47.1100  -26.0400
            25  O5a O    45.9200  -23.9400
            26  C1c C    48.2959  -25.2960
            27  C1b C    49.5255  -25.9468
            28  C1b C    50.7250  -25.1936
            29  C6a C    48.3134  -23.8711
            30  O6a O    47.0651  -23.2104
            31  O6a O    49.4901  -23.1327
            32  C6a C    51.9847  -25.8599
            33  O6a O    53.2021  -25.0959
            34  O6a O    52.0359  -27.2298
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15    8  11 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1 #Down
            32   29  30 2
            33   29  31 1
            34   28  32 1
            35   32  33 1
            36   32  34 2


entry: D03948
name: --- - Edetol (USAN) - Neutrol TE (TN)
formula: C14H32N2O4
activity: Pharmaceutic aid [alkalizing agent]
kcf:
ATOM        20
            1   N1c N    19.9984  -17.2285
            2   C1b C    21.2063  -16.5383
            3   C1b C    18.7973  -16.5383
            4   C1b C    19.9984  -18.6214
            5   C1b C    22.4074  -17.2285
            6   C1c C    18.7973  -15.1454
            7   C1c C    18.7973  -19.3180
            8   N1c N    23.6153  -16.5383
            9   C1a C    17.5960  -14.4488
            10  O1a O    19.9984  -14.4488
            11  C1a C    18.7973  -20.9129
            12  O1a O    17.5960  -18.6214
            13  C1b C    24.8164  -17.2285
            14  C1b C    23.6153  -15.1454
            15  C1c C    24.8164  -18.6214
            16  C1c C    24.8164  -14.4488
            17  O1a O    26.0177  -19.3180
            18  C1a C    23.6153  -19.3180
            19  C1a C    26.0177  -15.1454
            20  O1a O    24.8164  -13.0623
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1


entry: D03949
name: --- - Edifoligide sodium (USAN) - Edifoligide
formula: C272H318N106O138P26S26. 26Na
activity:
Treatment of autogenous vein grafts to prevent graft failure [oligonucleotide used with a pressure mediated device for ex vivo delivery to vein grafts]


entry: D03950
name: --- - Edifolone acetate (USAN)
formula: C24H37NO4. C2H4O2
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        33
            1   C1x C    15.7560  -17.6510
            2   C1z C    15.7560  -19.0531
            3   C1x C    16.9703  -19.7542
            4   C2y C    18.1846  -19.0531
            5   C1z C    18.1846  -17.6510
            6   C1x C    16.9703  -16.9499
            7   C2x C    19.3989  -19.7542
            8   C1x C    20.6132  -19.0531
            9   C1y C    20.6132  -17.6510
            10  C1y C    19.3989  -16.9499
            11  C1y C    21.8276  -16.9499
            12  C1z C    21.8276  -15.5477
            13  C1x C    20.6132  -14.8466
            14  C1x C    19.3989  -15.5477
            15  C1x C    23.1611  -17.3831
            16  C1x C    23.9853  -16.2488
            17  C1z C    23.1611  -15.1144
            18  O2x O    14.3538  -19.0531
            19  C1x C    13.9205  -20.3867
            20  C1x C    15.0549  -21.2109
            21  O2x O    16.1892  -20.3867
            22  O2x O    24.5582  -15.2589
            23  C1x C    25.1291  -13.9783
            24  C1x C    24.0876  -13.0395
            25  O2x O    22.8730  -13.7399
            26  C1b C    18.1846  -16.2488
            27  C1b C    16.9893  -15.5584
            28  N1a N    15.8010  -16.2444
            29  C1a C    21.8276  -14.1477
            30  C1a C    27.2299  -19.4952
            31  C6a C    28.4234  -18.7930
            32  O6a O    29.6169  -19.4952
            33  O6a O    28.4234  -17.3888
BOND        37
            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   18  19 1
            22   19  20 1
            23   20  21 1
            24    2  18 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   17  22 1 #Up
            29    5  26 1 #Up
            30    2  21 1 #Down
            31   17  25 1 #Down
            32   26  27 1
            33   27  28 1
            34   12  29 1 #Up
            35   30  31 1
            36   31  32 1
            37   31  33 2


entry: D03953
name: --- - Edonentan (USAN) - Edonentan monohydrate
formula: C28H32N4O5S. H2O
activity: Treatment of heart failure [endothelin A (ETA) inhibitor]
comment: endothelin A (ETA) inhibitor
kcf:
ATOM        39
            1   C8x C    28.4872  -18.5924
            2   C8x C    28.4872  -20.0006
            3   C8x C    29.7067  -20.7046
            4   C8x C    30.9262  -20.0006
            5   C8y C    30.9262  -18.5924
            6   C8y C    29.7067  -17.8883
            7   S4a S    32.1645  -17.8773
            8   N1b N    33.3767  -18.5770
            9   C8y C    34.5659  -17.8902
            10  C8y C    35.8754  -18.3369
            11  C8y C    36.7045  -17.2265
            12  O2x O    35.9046  -16.0949
            13  N5x N    34.5812  -16.5060
            14  C1a C    38.0753  -17.2438
            15  C1a C    36.2910  -19.6751
            16  O3c O    33.1602  -16.8815
            17  O3c O    31.1688  -16.8815
            18  C8y C    29.7067  -16.4804
            19  C8x C    30.9092  -15.7859
            20  C8x C    30.9090  -14.3777
            21  C8y C    29.6895  -13.6739
            22  C8x C    28.4870  -14.3683
            23  C8y C    28.4871  -15.7764
            24  C8y C    29.6894  -12.2558
            25  O2x O    30.8250  -11.4305
            26  C8x C    30.3911  -10.0953
            27  C8x C    28.9872  -10.0955
            28  N5x N    28.5535  -11.4307
            29  C1b C    27.2679  -16.4805
            30  N1c N    26.0651  -15.7861
            31  C5a C    24.8712  -16.4756
            32  C1a C    26.0648  -14.3683
            33  C1b C    23.6726  -15.7836
            34  O5a O    24.8712  -17.8881
            35  C1d C    22.4766  -16.4743
            36  C1a C    21.2742  -17.1687
            37  C1a C    21.7817  -15.2705
            38  C1a C    23.1896  -17.7094
            39  O0  O    36.8779  -13.1710
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   10  15 1
            17    7  16 2
            18    7  17 2
            19    6  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   23  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   33  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1


entry: D03954
name: --- - Edotecarin (USAN)
formula: C29H28N4O11
activity: Treament of cancer
kcf:
ATOM        44
            1   N4y N     8.6491   -9.5793
            2   C1y C     6.8637   -8.7607
            3   C1y C     5.6963   -9.4473
            4   O2x O     6.8637   -7.4559
            5   C1y C     4.5290   -8.7607
            6   C1y C     5.6963   -6.7691
            7   C1y C     4.5290   -7.4559
            8   O1a O     3.4301   -9.4473
            9   C1b C     5.6963   -5.3958
            10  O1a O     3.3614   -6.7004
            11  O1a O     5.6963  -10.8207
            12  O1a O     4.5070   -4.7092
            13  C8y C     9.2178  -10.8286
            14  C8y C    10.5739  -10.8796
            15  C8y C    10.8419   -9.3306
            16  C8y C     9.6512   -8.6620
            17  C8y C    12.0321   -8.6243
            18  C8y C    12.0157   -7.2404
            19  C8y C    10.8250   -6.5718
            20  C8y C     9.6347   -7.2781
            21  C5x C    13.3707   -8.9772
            22  N1y N    14.1198   -7.8132
            23  C5x C    13.2443   -6.7410
            24  C8y C    10.5211   -5.0814
            25  C8y C     9.1429   -5.0932
            26  N4x N     8.5951   -6.3643
            27  O5x O    13.5916   -5.3799
            28  O5x O    13.8786  -10.2848
            29  N1b N    15.5174   -7.8746
            30  C8y C     8.4727  -12.0139
            31  C8x C     9.1267  -13.3218
            32  C8x C    10.4828  -13.3028
            33  C8x C    11.2278  -12.1175
            34  O1a O     7.0722  -12.0312
            35  C8x C    11.2107   -3.8630
            36  C8x C    10.5003   -2.6566
            37  C8x C     9.1221   -2.6684
            38  C8y C     8.4325   -3.8868
            39  O1a O     7.0002   -3.8983
            40  C1c C    16.2921   -6.6592
            41  C1b C    17.7082   -6.6515
            42  C1b C    15.6159   -5.4342
            43  O1a O    16.2966   -4.2400
            44  O1a O    18.4145   -7.8598
BOND        50
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   9 1 #Up
            8     7  10 1 #Down
            9     6   7 1
            10    3  11 1 #Down
            11    5   8 1 #Up
            12    9  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    1  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  18 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   20  26 1
            31   23  27 2
            32   21  28 2
            33   22  29 1
            34   13  30 2
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   14  33 2
            39   30  34 1
            40   24  35 2
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   25  38 2
            45   38  39 1
            46   29  40 1
            47   40  41 1
            48   40  42 1
            49   42  43 1
            50   41  44 1


entry: D03956
name: --- - Edoxudine (USAN)
formula: C11H16N2O5
activity: Antiviral
kcf:
ATOM        18
            1   C1y C    27.9517  -17.5295
            2   C1x C    29.3548  -17.5295
            3   C1y C    29.7884  -16.1950
            4   O2x O    28.6533  -15.3703
            5   C1y C    27.5181  -16.1950
            6   C1b C    26.1955  -15.7653
            7   N4y N    31.1110  -15.7653
            8   O1a O    25.1489  -16.7076
            9   O1a O    27.1269  -18.6647
            10  C8y C    32.3415  -16.4477
            11  N4x N    33.5483  -15.7318
            12  C8y C    33.5315  -14.3287
            13  C8y C    32.3036  -13.6391
            14  C8x C    31.0969  -14.3551
            15  O5x O    32.3580  -17.8305
            16  O5x O    34.7222  -13.6226
            17  C1b C    32.2869  -12.2317
            18  C1a C    33.4801  -11.5233
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     6   8 1
            9     1   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16   10  15 2
            17   12  16 2
            18   13  17 1
            19   17  18 1


entry: D03959
name: --- - Efalizumab (USAN) - Raptiva (TN)
activity:
Treatment of transplant rejections; Antipruritic [immunomodulator monoclonal antibody which decreases the activation, migration, and adhesion of T-cells]


entry: D03960
name: --- - Aspirin - dialuminate - Bufferin (TN)
remark: Therapeutic category: 1143 3399
comment:
Mixture of Aspirin [DR:D00109], Magnesium carbonate [DR:D01446] and Dihydroxyaluminum aminoacetate [DR:D02012]


entry: D03961
name: --- - Efaproxiral (USAN)
formula: C20H23NO4
activity: Enhancement of radiation therapy [synthetic allosteric modifier of hemoglobin]
kcf:
ATOM        25
            1   C8x C    10.6400  -15.8200
            2   C8y C    10.6400  -17.2200
            3   C8x C    11.8524  -17.9200
            4   C8y C    13.0649  -17.2200
            5   C8x C    13.0649  -15.8200
            6   C8y C    11.8524  -15.1200
            7   C1a C    11.8524  -13.7202
            8   C1a C     9.4276  -17.9200
            9   N1b N    14.2960  -17.9310
            10  C5a C    15.5012  -17.2353
            11  C1b C    16.6835  -17.9181
            12  O5a O    15.5016  -15.8204
            13  C8y C    17.8775  -17.2288
            14  C8x C    19.0654  -17.9148
            15  C8x C    20.2779  -17.2149
            16  C8y C    20.2780  -15.8149
            17  C8x C    19.0901  -15.1289
            18  C8x C    17.8776  -15.8288
            19  O2a O    21.5046  -15.1066
            20  C1d C    22.7118  -15.8036
            21  C6a C    23.8933  -15.1214
            22  O6a O    25.0875  -15.8111
            23  O6a O    23.8933  -13.7202
            24  C1a C    21.7218  -16.7935
            25  C1a C    23.7017  -16.7935
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     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   20  25 1


entry: D03962
name: --- - Efaproxiral sodium (USAN)
formula: C20H22NO4. Na
activity:
Treatment of clinical conditions characterized by tissue hypoxia including cardiovascular, surgical, and critical care conditions; Adjunctive treatment in standard radiation therapy and chemotherapy [synthetic allosteric modifier of hemoglobin]

kcf:
ATOM        26
            1   C8x C    15.1580  -16.9966
            2   C8y C    15.1580  -18.4016
            3   C8x C    16.3748  -19.1041
            4   C8y C    17.5916  -18.4016
            5   C8x C    17.5916  -16.9966
            6   C8y C    16.3748  -16.2940
            7   C1a C    16.3748  -14.8892
            8   C1a C    13.9413  -19.1041
            9   N1b N    18.8271  -19.1151
            10  C5a C    20.0366  -18.4169
            11  C1b C    21.2231  -19.1022
            12  O5a O    20.0370  -16.9970
            13  C8y C    22.4214  -18.4104
            14  C8x C    23.6136  -19.0988
            15  C8x C    24.8304  -18.3964
            16  C8y C    24.8305  -16.9914
            17  C8x C    23.6383  -16.3030
            18  C8x C    22.4215  -17.0054
            19  O2a O    26.0615  -16.2806
            20  C1d C    27.2730  -16.9801
            21  C6a C    28.4587  -16.2955
            22  O0  O    29.6572  -16.9876 #-
            23  O6a O    28.4587  -14.8892
            24  C1a C    26.2794  -17.9735
            25  C1a C    28.2664  -17.9735
            26  Z   Na   32.9700  -17.9200 #+
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     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   20  25 1


entry: D03963
name: --- - Efletirizine dihydrochloride (USAN)
formula: C21H24F2N2O3. 2HCl
activity: Antihistaminic
kcf:
ATOM        30
            1   X   Cl   39.4073  -21.6591
            2   C8x C    28.2800  -23.3800
            3   C8y C    28.2800  -24.7800
            4   C8x C    29.4924  -25.4800
            5   C8x C    30.7049  -24.7800
            6   C8y C    30.7049  -23.3800
            7   C8x C    29.4924  -22.6800
            8   C8x C    33.1297  -24.7800
            9   C8y C    33.1297  -23.3800
            10  C1c C    31.9173  -22.6800
            11  C8x C    34.3422  -25.4800
            12  C8y C    35.5546  -24.7800
            13  C8x C    35.5546  -23.3800
            14  C8x C    34.3422  -22.6800
            15  N1y N    31.9173  -21.2800
            16  C1x C    33.1318  -20.5788
            17  C1x C    33.1318  -19.1788
            18  N1y N    31.9193  -18.4788
            19  C1x C    30.7049  -19.1800
            20  C1x C    30.7049  -20.5800
            21  C1b C    31.9193  -17.0800
            22  C1b C    33.1323  -16.3797
            23  O2a O    34.3280  -17.0702
            24  C1b C    35.5152  -16.3849
            25  X   F    27.0676  -25.4800
            26  X   F    36.7711  -25.4823
            27  C6a C    36.7065  -17.0729
            28  O6a O    37.8960  -16.3862
            29  O6a O    36.7065  -18.4797
            30  X   Cl   39.4073  -21.6591
BOND        30
            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     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26    3  25 1
            27   12  26 1
            28   24  27 1
            29   27  28 1
            30   27  29 2


entry: D03966
name: --- - Eglumegad (USAN)
formula: C8H11NO4. H2O
activity: Treatment of general anxiety disorders and smoking cessation [metabotropic glutamate agonist]
kcf:
ATOM        14
            1   C1y C    26.7959  -16.6890
            2   C1y C    27.8799  -15.7934
            3   C1y C    26.5650  -15.3114
            4   C1x C    27.3128  -17.9265
            5   C1x C    28.7163  -17.9093
            6   C1z C    29.0668  -16.5475
            7   C6a C    25.6509  -14.2094
            8   O6a O    24.2450  -14.2397
            9   N1a N    30.4119  -16.9010
            10  C6a C    29.6199  -15.2799
            11  O6a O    31.0031  -15.2641
            12  O6a O    28.8341  -14.0947
            13  O6a O    26.2265  -12.9482
            14  O0  O    36.0602  -15.8585
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1
            5     4   5 1
            6     5   6 1
            7     2   6 1
            8     3   7 1 #Down
            9     7   8 2
            10    6   9 1 #Up
            11    6  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 1


entry: D03967
name: --- - Egtazic acid (USAN)
formula: C14H24N2O10
activity: Pharmaceutic aid
kcf:
ATOM        26
            1   O6a O    21.0139  -15.7800
            2   C6a C    22.2290  -15.0784
            3   C1b C    23.4441  -15.7800
            4   N1c N    24.6592  -15.0784
            5   C1b C    25.8742  -15.7800
            6   C1b C    27.0894  -15.0784
            7   O2a O    28.3044  -15.7800
            8   C1b C    29.5195  -15.0784
            9   C1b C    30.7346  -15.7800
            10  O2a O    31.9497  -15.0784
            11  C1b C    33.1648  -15.7800
            12  C1b C    34.3799  -15.0784
            13  N1c N    35.5949  -15.7800
            14  C1b C    36.8101  -15.0784
            15  O6a O    22.2290  -13.6756
            16  C6a C    38.0163  -15.7750
            17  O6a O    39.2101  -15.0856
            18  O6a O    38.0164  -17.1828
            19  C1b C    24.6592  -13.6754
            20  C6a C    25.8763  -12.9727
            21  O6a O    27.0754  -13.6652
            22  O6a O    25.8763  -11.5710
            23  C1b C    35.5949  -17.1830
            24  C6a C    34.3880  -17.8799
            25  O6a O    33.1939  -17.1903
            26  O6a O    34.3878  -19.2874
BOND        25
            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   12  13 1
            13   13  14 1
            14    2  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18    4  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   13  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2


entry: D03968
name: --- - Elacridar hydrochloride (USAN)
formula: C34H33N3O5. HCl
activity: Antineoplastic [adjunct]
kcf:
ATOM        43
            1   C8x C    27.7200  -12.3200
            2   C8x C    27.7200  -13.7200
            3   C8y C    28.9324  -14.4200
            4   C8y C    30.1449  -13.7200
            5   C8y C    30.1449  -12.3200
            6   C8x C    28.9324  -11.6200
            7   N4x N    31.3573  -14.4200
            8   C8y C    32.5697  -13.7200
            9   C8y C    32.5697  -12.3200
            10  C8y C    31.3573  -11.6200
            11  C8y C    33.7822  -14.4200
            12  C8x C    34.9946  -13.7200
            13  C8x C    34.9946  -12.3200
            14  C8x C    33.7822  -11.6200
            15  O5x O    31.3573  -10.2200
            16  C5a C    28.9324  -15.8198
            17  N1b N    27.7032  -16.5297
            18  O5a O    30.1280  -16.5102
            19  C8y C    26.4992  -15.8346
            20  C8x C    26.4989  -14.4203
            21  C8x C    25.2863  -13.7206
            22  C8y C    24.0740  -14.4209
            23  C8x C    24.0744  -15.8352
            24  C8x C    25.2870  -16.5349
            25  C1b C    22.8655  -13.7236
            26  C1b C    21.6733  -14.4125
            27  N1y N    20.4840  -13.7263
            28  C1x C    20.4835  -12.3203
            29  C1x C    19.2708  -11.6207
            30  C8y C    18.0586  -12.3211
            31  C8y C    18.0591  -13.7271
            32  C1x C    19.2718  -14.4267
            33  C8x C    16.8460  -11.6215
            34  C8y C    15.6338  -12.3219
            35  C8y C    15.6342  -13.7279
            36  C8x C    16.8469  -14.4275
            37  O2a O    14.4026  -11.6114
            38  O2a O    14.4075  -14.4369
            39  C1a C    13.1969  -13.7388
            40  C1a C    13.1998  -12.3063
            41  O2a O    33.7822  -15.8197
            42  C1a C    35.0154  -16.5320
            43  X   Cl   31.2200  -19.1100
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    3  16 1
            19   16  17 1
            20   16  18 2
            21   17  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   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   31  36 2
            42   34  37 1
            43   35  38 1
            44   38  39 1
            45   37  40 1
            46   11  41 1
            47   41  42 1


entry: D03970
name: --- - Elantrine (USAN)
formula: C20H24N2
activity: Anticholinergic
kcf:
ATOM        22
            1   C8y C    28.8378  -16.6583
            2   C2y C    30.0938  -16.0456
            3   C8y C    31.3639  -16.6396
            4   C8y C    31.6873  -17.9931
            5   C8y C    28.5394  -18.0369
            6   N1y N    30.8308  -19.1057
            7   C1x C    29.4280  -19.1213
            8   C8x C    27.7999  -15.7166
            9   C8x C    26.4654  -16.1447
            10  C8x C    26.1669  -17.5232
            11  C8x C    27.2049  -18.4650
            12  C8x C    33.0306  -18.3927
            13  C8x C    34.0482  -17.4290
            14  C8x C    33.7249  -16.0754
            15  C8x C    32.3816  -15.6760
            16  C1a C    31.4651  -20.3762
            17  C2b C    30.0824  -14.6457
            18  C1b C    31.2688  -13.9474
            19  C1b C    31.2572  -12.5429
            20  N1c N    32.4557  -11.8377
            21  C1a C    33.6618  -12.5211
            22  C1a C    32.5142  -10.4405
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     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    6  16 1
            19    2  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1


entry: D03971
name: --- - Elarofiban (USAN)
formula: C22H32N4O4. H2O
activity: Treatment of thrombotic disorders [platelet fibrinogen receptor [GPIIb/IIIa] antagonist]
kcf:
ATOM        31
            1   C1x C     9.8000  -16.2400
            2   N1x N     9.8000  -17.6400
            3   C1x C    11.0124  -18.3400
            4   C1x C    12.2249  -17.6400
            5   C1y C    12.2249  -16.2400
            6   C1x C    11.0124  -15.5400
            7   C1b C    13.4560  -15.5290
            8   C1b C    14.6612  -16.2247
            9   C5a C    15.8435  -15.5419
            10  N1y N    17.0375  -16.2312
            11  O5a O    15.8435  -14.1402
            12  C1x C    17.0376  -17.6397
            13  C1x C    18.2501  -18.3396
            14  C1x C    19.4625  -17.6395
            15  C1y C    19.4623  -16.2309
            16  C1x C    18.2498  -15.5311
            17  C5a C    20.6690  -15.5341
            18  N1b N    21.8697  -16.2273
            19  O5a O    20.6689  -14.1401
            20  C1c C    23.0543  -15.5433
            21  C1b C    24.2470  -16.2320
            22  C6a C    25.4357  -15.5457
            23  C8y C    23.0544  -14.1402
            24  C8x C    24.2485  -13.4506
            25  N5x N    24.2484  -12.0506
            26  C8x C    23.0359  -11.3507
            27  C8x C    21.8417  -12.0403
            28  C8x C    21.8419  -13.4403
            29  O6a O    26.6263  -16.2332
            30  O6a O    25.4358  -14.1402
            31  O0  O    24.2900  -19.0400
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
            18   15  17 1 #Down
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Down
            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   22  29 1
            32   22  30 2


entry: D03973
name: --- - Elfazepam (USAN)
formula: C19H18ClFN2O3S
activity: Appetite stimulant [veterinary]
kcf:
ATOM        27
            1   C2y C    30.7199  -17.8561
            2   C8y C    29.8780  -16.7468
            3   C8y C    30.2131  -15.3903
            4   N1y N    31.4738  -14.8123
            5   N2x N    32.1254  -17.8813
            6   C5x C    32.7271  -15.4345
            7   C1x C    33.0136  -16.8029
            8   C8x C    29.2062  -14.4221
            9   C8x C    27.8645  -14.8101
            10  C8y C    27.5294  -16.1666
            11  C8x C    28.5363  -17.1345
            12  O5x O    33.7710  -14.5003
            13  X   Cl   26.1649  -16.5609
            14  C8y C    30.0855  -19.1056
            15  C8x C    28.6842  -19.1056
            16  C8x C    27.9844  -20.3177
            17  C8x C    28.6842  -21.5299
            18  C8x C    30.0855  -21.5299
            19  C8y C    30.7854  -20.3177
            20  X   F    32.1959  -20.3179
            21  C1b C    31.4955  -13.4377
            22  C1b C    32.7191  -12.7567
            23  S4a S    32.6719  -11.3393
            24  O3c O    32.6719   -9.9396
            25  O3c O    31.2866  -11.3624
            26  C1b C    34.0855  -11.3158
            27  C1a C    34.8175  -12.5361
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1
            29   26  27 1


entry: D03975
name: --- - Allylisopropylacetylurea - Apronal - Apronalide
formula: C9H16N2O2
comment: Component of SG (TN), Saridon (TN)
kcf:
ATOM        13
            1   N1a N    10.5924  -12.7400
            2   C5a C    11.8049  -12.0400
            3   N1b N    13.0173  -12.7400
            4   C5a C    14.2297  -12.0400
            5   C1c C    15.4422  -12.7400
            6   C1b C    16.6546  -12.0400
            7   C2b C    17.8670  -12.7400
            8   C2a C    19.0795  -12.0400
            9   O5a O    11.8049  -10.6402
            10  O5a O    14.2297  -10.6401
            11  C1c C    15.4422  -14.1397
            12  C1a C    16.6754  -14.8520
            13  C1a C    14.2506  -14.8278
BOND        12
            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 2
            8     2   9 2
            9     4  10 2
            10    5  11 1
            11   11  12 1
            12   11  13 1


entry: D03976
remark: Therapeutic category: 1149
name:
--- 
- Isopropylantipyrine - allyl isopropyl acetyl urea - acetaminophen - anhydrous caffeine mixt
- SG (TN)

comment:
Mixture of Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Acetaminophen [DR:D00217] and Anhydrous caffeine [DR:D00528]


entry: D03978
name: --- - Eltrombopag olamine (USAN)
formula: C25H22N4O4. (C2H7NO)2
activity: Treatment of chemotherapy-induced thrombocytopenia and treatment of immune thrombocytopenic purpura
kcf:
ATOM        41
            1   N1a N    35.8702  -19.1003
            2   C1b C    37.0869  -18.3978
            3   C1b C    38.3036  -19.1003
            4   O1a O    39.5203  -18.3978
            5   N2x N    27.1600  -16.3800
            6   C2y C    28.5600  -16.3800
            7   C2y C    28.9926  -15.0485
            8   C5x C    27.8600  -14.2256
            9   N1y N    26.7274  -15.0485
            10  O5x O    27.8600  -12.8100
            11  C8y C    25.5149  -14.3485
            12  C8x C    24.3025  -15.0485
            13  N1b N    31.4175  -15.0485
            14  N2b N    30.2051  -14.3485
            15  C1a C    29.3829  -17.5126
            16  C8x C    25.5149  -12.9485
            17  C8x C    24.3025  -12.2485
            18  C8y C    23.0901  -12.9485
            19  C8y C    23.0901  -14.3485
            20  C8y C    32.6299  -14.3485
            21  C1a C    21.8845  -15.0446
            22  C1a C    21.8857  -12.2532
            23  C8y C    33.8355  -15.0446
            24  C8y C    35.0480  -14.3446
            25  C8x C    35.0480  -12.9446
            26  C8x C    33.8424  -12.2485
            27  C8x C    32.6300  -12.9485
            28  O1a O    33.8356  -16.4498
            29  C8y C    36.2792  -15.0556
            30  C8x C    36.2790  -16.4499
            31  C8x C    37.4913  -17.1501
            32  C8x C    38.7038  -16.4502
            33  C8y C    38.7040  -15.0560
            34  C8x C    37.4917  -14.3558
            35  C6a C    39.9237  -14.3521
            36  O6a O    41.1172  -15.0416
            37  O6a O    39.9240  -12.9502
            38  N1a N    35.8702  -19.1003
            39  C1b C    37.0869  -18.3978
            40  C1b C    38.3036  -19.1003
            41  O1a O    39.5203  -18.3978
BOND        42
            1     5   6 2
            2     6   7 1
            3     7   8 1
            4     8   9 1
            5     5   9 1
            6     8  10 2
            7     9  11 1
            8    11  12 1
            9    13  14 1
            10    7  14 2
            11    6  15 1
            12   11  16 2
            13   16  17 1
            14   17  18 2
            15   18  19 1
            16   12  19 2
            17   13  20 1
            18   19  21 1
            19   18  22 1
            20   20  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   20  27 1
            26   23  28 1
            27   24  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 2
            33   29  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 2
            37    1   2 1
            38    2   3 1
            39    3   4 1
            40   38  39 1
            41   39  40 1
            42   40  41 1


entry: D03979
name: --- - Elucaine (USAN)
formula: C19H23NO2
activity: Anticholinergic [gastric]
kcf:
ATOM        22
            1   C8x C    11.2700  -16.5200
            2   C8x C    11.2700  -17.9200
            3   C8x C    12.4824  -18.6200
            4   C8x C    13.6949  -17.9200
            5   C8y C    13.6949  -16.5200
            6   C8x C    12.4824  -15.8200
            7   C7a C    14.9260  -15.8090
            8   O7a O    16.1312  -16.5047
            9   O7a O    14.9257  -14.4201
            10  C1c C    17.3135  -15.8219
            11  C8y C    18.5075  -16.5112
            12  C8x C    18.5076  -17.9197
            13  C8x C    19.7201  -18.6196
            14  C8x C    20.9325  -17.9195
            15  C8x C    20.9323  -16.5109
            16  C8x C    19.7198  -15.8111
            17  C1b C    17.3135  -14.4202
            18  N1c N    18.5083  -13.7302
            19  C1b C    19.6951  -14.4154
            20  C1b C    18.5084  -12.3203
            21  C1a C    20.8866  -13.7273
            22  C1a C    17.2747  -11.6077
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     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   10  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   19  21 1
            23   20  22 1


entry: D03980
remark: Therapeutic category: 1149
name:
--- 
- Isopropylantipyrine - allyl isopropyl acetyl urea - phenacetin - caffeine mixt
- Saridon (TN)

comment:
Mixture of Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Phenacetin [DR:D00569] and Caffeine [DR:D01453]


entry: D03981
name: --- - Elvucitabine (USAN)
formula: C9H10FN3O3
activity: Treatment of Hepatitis B virus (HBV) and Human Immunodeficiency virus (HIV) infection
kcf:
ATOM        16
            1   C1y C    29.7883  -16.2955
            2   N4y N    31.1098  -15.8745
            3   O2x O    28.6481  -15.4770
            4   C2x C    29.3439  -17.6346
            5   C8y C    32.3297  -16.5398
            6   C8x C    31.0962  -14.4680
            7   C1y C    27.5136  -16.2955
            8   C2x C    27.9464  -17.6346
            9   N5x N    33.5379  -15.8362
            10  O5x O    32.3382  -17.9343
            11  C8y C    32.3004  -13.7471
            12  C1b C    26.1804  -15.8745
            13  C8y C    33.5227  -14.4370
            14  X   F    32.2781  -12.3437
            15  O1a O    25.1395  -16.8042
            16  N1a N    34.7297  -13.7235
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15    7   8 1
            16   11  13 1
            17   13  16 1


entry: D03982
name: --- - Elzasonan citrate (USAN)
formula: C22H23Cl2N3OS. C6H8O7
activity: Antidepressant [5-HT1B/1D receptor antagonist]
kcf:
ATOM        42
            1   C1d C    36.4857  -17.9866
            2   C1b C    35.2773  -18.6812
            3   C1b C    37.6998  -18.6755
            4   C6a C    37.1803  -16.7667
            5   O1a O    35.7794  -16.7667
            6   C6a C    34.0690  -17.9924
            7   C6a C    37.7582  -20.0821
            8   O6a O    36.4683  -15.5467
            9   O6a O    38.5872  -16.7667
            10  O6a O    32.8489  -18.6929
            11  O6a O    34.0573  -16.5915
            12  O6a O    38.9723  -20.7886
            13  O6a O    36.5383  -20.7827
            14  C8x C    19.4808  -18.9941
            15  C8x C    19.4808  -20.3957
            16  C8x C    20.6945  -21.0965
            17  C8x C    21.9084  -20.3957
            18  C8y C    21.9084  -18.9941
            19  C8y C    20.6945  -18.2933
            20  N1y N    20.6945  -16.8919
            21  C1x C    21.8915  -16.2006
            22  C1x C    21.8913  -14.7991
            23  N1y N    20.6774  -14.0985
            24  C1x C    19.4806  -14.7896
            25  C1x C    19.4807  -16.1912
            26  S2x S    24.3360  -20.3957
            27  C2y C    24.3360  -18.9941
            28  C2b C    23.1222  -18.2933
            29  C1x C    25.5498  -21.0965
            30  C1x C    26.7636  -20.3957
            31  N1y N    26.7636  -18.9941
            32  C5x C    25.5498  -18.2933
            33  C8y C    27.9815  -18.2910
            34  C8x C    29.1803  -18.9833
            35  C8x C    30.3942  -18.2826
            36  C8y C    30.3944  -16.8810
            37  C8y C    29.1955  -16.1887
            38  C8x C    27.9816  -16.8894
            39  C1a C    20.6773  -12.6870
            40  O5x O    25.5498  -16.8920
            41  X   Cl   29.1957  -14.7895
            42  X   Cl   31.6175  -16.1748
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 2
            28   18  28 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   31  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   23  39 1
            42   32  40 2
            43   37  41 1
            44   36  42 1


entry: D03983
name: --- - Elzasonan hydrochloride (USAN)
formula: C22H23Cl2N3OS. HCl
activity: Antidepressant [5-HT1B/1D receptor antagonist]
kcf:
ATOM        30
            1   C8x C    18.3400  -21.2800
            2   C8x C    18.3400  -22.6800
            3   C8x C    19.5524  -23.3800
            4   C8x C    20.7649  -22.6800
            5   C8y C    20.7649  -21.2800
            6   C8y C    19.5524  -20.5800
            7   N1y N    19.5524  -19.1802
            8   C1x C    20.7480  -18.4897
            9   C1x C    20.7478  -17.0897
            10  N1y N    19.5353  -16.3899
            11  C1x C    18.3398  -17.0803
            12  C1x C    18.3399  -18.4803
            13  S2x S    23.1897  -22.6800
            14  C2y C    23.1897  -21.2800
            15  C2b C    21.9773  -20.5800
            16  C1x C    24.4022  -23.3800
            17  C1x C    25.6146  -22.6800
            18  N1y N    25.6146  -21.2800
            19  C5x C    24.4022  -20.5800
            20  C8y C    26.8311  -20.5777
            21  C8x C    28.0286  -21.2692
            22  C8x C    29.2411  -20.5693
            23  C8y C    29.2413  -19.1693
            24  C8y C    28.0437  -18.4778
            25  C8x C    26.8312  -19.1777
            26  C1a C    19.5352  -14.9800
            27  O5x O    24.4022  -19.1803
            28  X   Cl   28.0439  -17.0802
            29  X   Cl   30.4630  -18.4639
            30  X   Cl   29.9600  -22.8200
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     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   13  14 1
            15   14  15 2
            16    5  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   10  26 1
            30   19  27 2
            31   24  28 1
            32   23  29 1


entry: D03984
name: --- - Embutramide (USAN) - Embutane (TN)
formula: C17H27NO3
activity: Anesthesia [general, veterinary]
kcf:
ATOM        21
            1   C8y C    25.2913  -15.8655
            2   C8x C    25.2913  -17.2748
            3   C8x C    26.5118  -17.9795
            4   C8x C    27.7323  -17.2748
            5   C8y C    27.7323  -15.8655
            6   C8x C    26.5118  -15.1609
            7   O2a O    24.0708  -15.1609
            8   C1d C    28.9716  -15.1498
            9   C1a C    22.8674  -15.8559
            10  C1b C    30.1849  -15.8501
            11  N1b N    31.3750  -15.1628
            12  C5a C    32.5770  -15.8567
            13  C1b C    33.7728  -15.1661
            14  C1b C    34.9718  -15.8584
            15  O5a O    32.5772  -17.2745
            16  C1b C    36.1691  -15.1670
            17  O1a O    37.3673  -15.8589
            18  C1b C    30.1841  -14.4498
            19  C1a C    30.1841  -13.0498
            20  C1a C    27.7592  -13.0498
            21  C1b C    27.7592  -14.4498
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   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   12  15 2
            16   14  16 1
            17   16  17 1
            18    8  18 1
            19   18  19 1
            20   20  21 1
            21    8  21 1


entry: D03985
name: --- - Emetine hydrochloride (USP)
formula: C29H40N2O4. 2HCl
activity: Anti-amebic
kcf:
ATOM        37
            1   X   Cl   37.5331  -16.9242
            2   C8y C    29.3050   -8.0372
            3   C8y C    29.3050   -9.4363
            4   C8x C    30.5166  -10.1358
            5   C8y C    31.7283   -9.4363
            6   C8y C    31.7283   -8.0372
            7   C8x C    30.5166   -7.3377
            8   C1y C    32.9399  -10.1358
            9   N1y N    34.1515   -9.4363
            10  C1x C    34.1515   -8.0372
            11  C1x C    32.9399   -7.3377
            12  O2a O    28.0934   -7.3377
            13  C1a C    26.8817   -8.0372
            14  C1a C    26.8817   -9.4363
            15  O2a O    28.0934  -10.1358
            16  C1x C    32.9399  -11.5349
            17  C1y C    34.1515  -12.2345
            18  C1y C    35.3633  -11.5349
            19  C1x C    35.3633  -10.1358
            20  C8y C    31.7283  -15.2436
            21  C1y C    32.9399  -15.9431
            22  C1b C    34.1515  -15.2436
            23  C8y C    30.5166  -15.9431
            24  C1x C    30.5166  -17.3422
            25  C1x C    31.7283  -18.0417
            26  N1x N    32.9399  -17.3422
            27  C1b C    36.5956  -12.2467
            28  C1a C    37.8010  -11.5509
            29  C8x C    31.7284  -13.8436
            30  C8y C    30.5159  -13.1435
            31  C8y C    29.3042  -13.8431
            32  C8x C    29.3042  -15.2431
            33  O2a O    28.1184  -13.1585
            34  C1a C    26.9216  -13.8496
            35  O2a O    30.5160  -11.7600
            36  C1a C    29.3066  -11.0617
            37  X   Cl   37.5331  -16.9242
BOND        39
            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 1
            10   10  11 1
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   14  15 1
            15    3  15 1
            16    8  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    9  19 1
            21   20  21 1
            22   21  22 1
            23   17  22 1 #Up
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   18  27 1 #Down
            30   27  28 1
            31   20  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   23  32 2
            36   31  33 1
            37   33  34 1
            38   30  35 1
            39   35  36 1


entry: D03986
name: --- - Emilium tosylate (USAN)
formula: C12H20NO. C7H7O3S
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        25
            1   C8y C     9.7300  -15.5400
            2   C8x C     9.7300  -16.9400
            3   C8x C    10.9424  -17.6400
            4   C8x C    12.1549  -16.9400
            5   C8y C    12.1549  -15.5400
            6   C8x C    10.9424  -14.8400
            7   O2a O     8.5176  -14.8400
            8   C1a C     7.3221  -15.5304
            9   C1b C    13.3860  -14.8290
            10  N1d N    14.5912  -15.5247 #+
            11  C1b C    15.7735  -14.8419
            12  C1a C    16.9675  -15.5312
            13  C1a C    14.5916  -16.9396
            14  C1a C    14.5912  -14.1247
            15  C8y C    21.5811  -14.7995
            16  C8x C    20.3627  -15.4990
            17  C8x C    22.7936  -15.4990
            18  S4a S    21.5636  -13.4003
            19  C8x C    20.3627  -16.8980
            20  C8x C    22.7936  -16.8980
            21  O3c O    20.1644  -13.4003
            22  O3c O    22.9686  -13.4003
            23  O0  O    21.5578  -12.0012 #-
            24  C8y C    21.5811  -17.6092
            25  C1a C    21.5869  -19.0084
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   10  14 1
            15   15  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   24  25 1
            25   20  24 2


entry: D03987
name: --- - Emitefur (USAN)
formula: C28H19FN4O8
activity:
Antineoplastic used in the treatment of stomach, colorectal, breast, non-small cell lung, and pancreatic cancers [inhibits DNA synthesis and RNA function]

kcf:
ATOM        41
            1   C8x C     6.5800  -18.9000
            2   C8x C     6.5800  -20.3000
            3   C8x C     7.7924  -21.0000
            4   C8x C     9.0049  -20.3000
            5   C8y C     9.0049  -18.9000
            6   C8x C     7.7924  -18.2000
            7   C7a C    10.2360  -18.1890
            8   O7a O    11.4412  -18.8847
            9   O7a O    10.2357  -16.8001
            10  C8y C    12.6235  -18.2019
            11  N5x N    13.8175  -18.8912
            12  C8y C    15.0299  -18.1912
            13  C8y C    15.0299  -16.7912
            14  C8x C    13.8360  -16.1019
            15  C8x C    12.6235  -16.8019
            16  O7a O    16.2612  -18.9022
            17  C3b C    16.2534  -16.0846
            18  N3a N    17.4659  -15.3846
            19  C7a C    17.4586  -18.2107
            20  C8y C    18.6449  -18.8957
            21  O7a O    17.4587  -16.8003
            22  C8x C    18.6450  -20.2998
            23  C8x C    19.8575  -20.9997
            24  C8x C    21.0699  -20.2996
            25  C8y C    21.0698  -18.8955
            26  C8x C    19.8573  -18.1956
            27  C5a C    22.2804  -18.1965
            28  N4y N    23.4790  -18.8886
            29  O5a O    22.2804  -16.8001
            30  C8y C    23.4791  -20.2997
            31  C8y C    24.6916  -20.9996
            32  C8x C    25.9040  -20.2994
            33  N4y N    25.9038  -18.8883
            34  C8y C    24.6913  -18.1885
            35  O5x O    24.6913  -16.8001
            36  O5x O    22.2450  -21.0127
            37  X   F    24.6918  -22.3999
            38  C1b C    27.1083  -18.1928
            39  O2a O    28.3100  -18.8867
            40  C1b C    29.4942  -18.2030
            41  C1a C    30.6871  -18.8919
BOND        44
            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 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   13  17 1
            19   17  18 3
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   25  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 1
            37   28  34 1
            38   34  35 2
            39   30  36 2
            40   31  37 1
            41   33  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1


entry: D03989
name: --- - Aminopropylon - sulpyrine - dihenylpyraline teoclate mixt - Obelon (TN)
remark: Therapeutic category: 1149
comment:
Mixture of Diphenylpyraline teoclate [DR:D01627], Sulpyrine [DR:D01762] and Aminopropylon [DR:D03988]


entry: D03990
name: --- - Enazadrem phosphate (USAN)
formula: C18H25N3O. H3PO4
activity: Antipsoriatic; Inhibitor [5-lipoxygenase]
kcf:
ATOM        27
            1   C1b C    11.6149  -10.6401
            2   C1b C    12.8263   -9.9368
            3   C1b C    10.4094   -9.9368
            4   N1b N    14.0434  -10.6401
            5   C1b C     9.1979  -10.6401
            6   C8y C    15.2481   -9.9449
            7   N5x N    16.4915  -10.6626
            8   C8y C    17.7011   -9.9641
            9   C8y C    17.7010   -8.5673
            10  C8y C    16.4576   -7.8496
            11  N5x N    15.2480   -8.5481
            12  O1a O    18.9183   -7.8643
            13  C1a C    16.4576   -6.4400
            14  C1a C    18.9097  -10.6617
            15  C1b C     7.9630   -9.9307
            16  C1b C     6.7609  -10.6284
            17  C8y C     5.5738   -9.9466
            18  C8x C     5.5705   -8.5403
            19  C8x C     4.3565   -7.8431
            20  C8x C     3.1457   -8.5459
            21  C8x C     3.1489   -9.9522
            22  C8x C     4.3630  -10.6494
            23  P1b P    24.8676   -8.8832
            24  O3b O    24.8604   -7.4824
            25  O1c O    26.2685   -8.8832
            26  O1c O    23.4667   -8.8761
            27  O1c O    24.8604  -10.2841
BOND        27
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     1   2 1
            5     4   6 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    9  12 1
            13   10  13 1
            14    8  14 1
            15    5  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   23  24 2
            25   23  25 1
            26   23  26 1
            27   23  27 1


entry: D03991
name: --- - Encainide hydrochloride (USAN)
formula: C22H28N2O2. HCl
activity: Cardiac depressant [anti-arrhythmic]
kcf:
ATOM        27
            1   X   Cl   41.7199  -19.3899
            2   C8y C    32.6900  -19.6700
            3   C8y C    33.8800  -18.9700
            4   N1b N    31.5000  -18.9700
            5   C8x C    32.6900  -21.0700
            6   C1b C    33.8800  -17.5700
            7   C8x C    35.1400  -19.6700
            8   C5a C    30.2400  -19.6700
            9   C8x C    33.8800  -21.7700
            10  C1b C    35.1400  -16.8700
            11  C8x C    35.1400  -21.0700
            12  C8y C    29.0500  -18.9700
            13  O5a O    30.2400  -21.0700
            14  C1y C    36.3300  -17.5700
            15  C8x C    27.8600  -19.6700
            16  C8x C    29.0500  -17.6400
            17  C1x C    36.3300  -18.9700
            18  N1y N    37.5200  -16.8700
            19  C8x C    26.6700  -19.0400
            20  C8x C    27.8600  -16.9400
            21  C1x C    37.5200  -19.6700
            22  C1x C    38.7800  -17.5700
            23  C8y C    26.6700  -17.6400
            24  C1x C    38.7800  -18.9700
            25  O2a O    25.3400  -16.9400
            26  C1a C    24.1500  -17.6400
            27  C1a C    37.5200  -15.4700
BOND        28
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 2
            8     6  10 1
            9     7  11 2
            10    8  12 1
            11    8  13 2
            12   10  14 1
            13   12  15 2
            14   12  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   18  22 1
            21   19  23 2
            22   21  24 1
            23   23  25 1
            24   25  26 1
            25    9  11 1
            26   20  23 1
            27   22  24 1
            28   18  27 1


entry: D03992
name: --- - Enciprazine hydrochloride (USAN)
formula: C23H32N2O6. 2HCl
activity: Tranquilizer [minor]
kcf:
ATOM        33
            1   C8y C    20.8640  -18.0354
            2   O2a O    22.0734  -18.7267
            3   C8x C    19.6480  -18.7457
            4   C8x C    20.8640  -16.6275
            5   C1b C    23.2702  -18.0290
            6   C8y C    18.4387  -18.0354
            7   C8y C    19.6480  -15.9302
            8   C1c C    24.4796  -18.7392
            9   C8y C    18.4387  -16.6275
            10  O2a O    17.2292  -18.7267
            11  O2a O    19.6418  -14.5414
            12  O2a O    17.2355  -16.0001
            13  C1a C    16.0326  -18.0225
            14  C1a C    20.8448  -13.8375
            15  C1a C    17.2355  -14.5414
            16  C1b C    25.7034  -18.0446
            17  O1a O    24.4689  -20.1597
            18  N1y N    26.9073  -18.7515
            19  C1x C    26.8972  -20.1599
            20  C1x C    28.1045  -20.8686
            21  N1y N    29.3220  -20.1774
            22  C1x C    29.3321  -18.7690
            23  C1x C    28.1248  -18.0602
            24  C8y C    30.5276  -20.8851
            25  C8y C    30.5176  -22.2600
            26  C8x C    31.7249  -22.9688
            27  C8x C    32.9424  -22.2777
            28  C8x C    32.9524  -20.9027
            29  C8x C    31.7451  -20.1939
            30  O2a O    29.3019  -22.9501
            31  C1a C    28.1199  -22.2560
            32  X   Cl   35.9100  -21.8400
            33  X   Cl   35.9100  -21.8400
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7   9 2
            16    8  16 1
            17    8  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   21  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   25  30 1
            33   30  31 1


entry: D03993
name: --- - Encyprate (USAN)
formula: C13H17NO2
activity: Antidepressant
kcf:
ATOM        16
            1   C8x C    16.3800  -17.0100
            2   C8x C    16.3800  -15.6100
            3   C8x C    17.5700  -14.9100
            4   C8x C    18.8300  -15.6100
            5   C8y C    18.8300  -17.0100
            6   C8x C    17.5700  -17.7100
            7   C1b C    20.0200  -17.7100
            8   N1c N    21.2800  -17.0100
            9   C7a C    22.4700  -17.7100
            10  O7a O    23.6600  -17.0100
            11  C1b C    24.9200  -17.7100
            12  C1a C    26.0400  -17.0100
            13  O7a O    22.4700  -19.1100
            14  C1y C    21.2800  -15.6100
            15  C1x C    21.9800  -14.4200
            16  C1x C    20.5800  -14.4200
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 2
            14    8  14 1
            15   15  16 1
            16   16  14 1
            17   14  15 1


entry: D03994
name: --- - Endralazine mesylate (USAN) - Endralazine monomethanesulfonate - Migranal (TN)
formula: C14H15N5O. CH4SO3
activity: Antihypertensive
kcf:
ATOM        25
            1   C8x C     3.9900  -13.5100
            2   C8x C     3.9900  -14.9100
            3   C8x C     5.2024  -15.6100
            4   C8x C     6.4149  -14.9100
            5   C8y C     6.4149  -13.5100
            6   C8x C     5.2024  -12.8100
            7   C1x C     8.8397  -14.9100
            8   N1y N     8.8397  -13.5100
            9   C5a C     7.6273  -12.8100
            10  C1x C    10.0522  -15.6100
            11  C8y C    11.2646  -14.9100
            12  C8y C    11.2646  -13.5100
            13  C1x C    10.0522  -12.8100
            14  O5a O     7.6273  -11.4100
            15  N5x N    12.4770  -15.6100
            16  N4x N    13.6895  -14.9100
            17  C8y C    13.6895  -13.5100
            18  C8x C    12.4770  -12.8100
            19  N2b N    14.9246  -12.7966
            20  N1a N    16.1319  -13.4934
            21  S4a S    21.6278  -14.3023
            22  C1a C    20.2279  -14.3023
            23  O1d O    23.0277  -14.3023
            24  O3c O    21.6278  -12.9024
            25  O3c O    21.6278  -15.7023
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 2
            16   11  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 2
            21   17  19 2
            22   19  20 1
            23   21  22 1
            24   21  23 1
            25   21  24 2
            26   21  25 2


entry: D03995
name: --- - Endrysone (USAN)
formula: C22H30O3
activity: Anti-inflammatory [topical, ophthalimic]
kcf:
ATOM        25
            1   C1z C    32.4710  -14.0214
            2   C1y C    32.4826  -15.3756
            3   C1y C    33.6220  -13.3239
            4   C1x C    31.2968  -13.3529
            5   C1y C    31.3084  -16.0615
            6   C1x C    34.8192  -15.4107
            7   C1x C    34.8019  -13.9865
            8   C5a C    33.6103  -11.9695
            9   C1y C    30.1112  -14.0387
            10  C1y C    30.1170  -15.3873
            11  C1x C    31.3084  -17.4215
            12  C1a C    34.7844  -11.2895
            13  O5a O    32.4420  -11.2895
            14  C1z C    28.9429  -16.0674
            15  C1y C    30.1345  -18.1132
            16  C2y C    28.9195  -17.4332
            17  C2x C    27.7687  -15.3989
            18  C2x C    27.7804  -18.1307
            19  C2x C    26.5888  -16.0790
            20  C5x C    26.6181  -17.5146
            21  O5x O    25.4279  -18.2340
            22  C1a C    28.9337  -14.6730
            23  O1a O    28.9049  -13.3466
            24  C1a C    30.1207  -19.4980
            25  C1a C    32.4594  -12.6293
BOND        28
            1     4   9 1
            2     5  10 1
            3     5  11 1
            4     8  12 1
            5     8  13 2
            6    10  14 1
            7    11  15 1
            8    14  16 1
            9    14  17 1
            10   16  18 2
            11   17  19 2
            12   18  20 1
            13    6   7 1
            14    9  10 1
            15   15  16 1
            16   19  20 1
            17    1   2 1
            18   20  21 2
            19    1   3 1
            20   14  22 1 #Up
            21    1   4 1
            22    9  23 1 #Up
            23    2   5 1
            24   15  24 1 #Down
            25    2   6 1
            26    3   7 1
            27    1  25 1 #Up
            28    3   8 1 #Up


entry: D03996
name: --- - Englitazone sodium (USAN)
formula: C20H18NO3S. Na
activity: Antidiabetic
kcf:
ATOM        26
            1   C8x C    31.9663  -15.3106
            2   C8y C    31.9663  -16.7147
            3   C8x C    30.7728  -17.4167
            4   C8y C    29.5091  -16.7147
            5   C8y C    29.5091  -15.3106
            6   C8x C    30.7728  -14.6086
            7   C1x C    28.3157  -17.4167
            8   C1x C    27.1222  -16.7147
            9   C1y C    27.1222  -15.3106
            10  O2x O    28.3157  -14.6086
            11  C1b C    33.1597  -17.4167
            12  C1y C    34.3532  -16.7147
            13  C1b C    25.9033  -14.6135
            14  C8y C    24.7115  -15.3083
            15  C8x C    23.5116  -14.6222
            16  C8x C    22.2986  -15.3291
            17  C8x C    22.3043  -16.7332
            18  C8x C    23.5040  -17.4193
            19  C8x C    24.7172  -16.7124
            20  S2x S    35.6760  -17.1838
            21  C5x C    36.5300  -16.0692
            22  N2x N    35.7339  -14.9127 #-
            23  C5x C    34.3879  -15.3124
            24  O5x O    37.9616  -16.1058
            25  O5x O    33.1907  -14.6100
            26  Z   Na   35.4812  -13.4149 #+
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   21  24 2
            28   23  25 2


entry: D03997
name: --- - Enilconazole (USAN)
formula: C14H14Cl2N2O
activity: Antifungal
kcf:
ATOM        19
            1   C8x C    26.5253  -16.5784
            2   C8y C    26.5253  -17.9889
            3   C8x C    27.7467  -18.6941
            4   C8y C    28.9683  -17.9889
            5   C8y C    28.9683  -16.5784
            6   C8x C    27.7467  -15.8732
            7   X   Cl   25.3038  -18.6941
            8   C1c C    30.2085  -15.8621
            9   O2a O    31.4227  -16.5630
            10  C1b C    30.2082  -14.4629
            11  X   Cl   30.2085  -18.7052
            12  C1b C    32.6138  -15.8751
            13  C2b C    33.8168  -16.5696
            14  C2a C    35.0135  -15.8785
            15  N4y N    31.4177  -13.7642
            16  C8x C    32.7335  -14.1847
            17  N5x N    33.5395  -13.0601
            18  C8x C    32.7190  -11.9460
            19  C8x C    31.4059  -12.3822
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     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    4  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1


entry: D03998
name: --- - Eniluracil (USAN)
formula: C6H4N2O2
activity: Antineoplastic [adjunct]
kcf:
ATOM        10
            1   N4x N    16.0300  -17.7800
            2   C8y C    16.0300  -19.1800
            3   N4x N    14.8400  -19.8800
            4   C8x C    13.5800  -19.1800
            5   C8y C    13.5800  -17.7800
            6   C8y C    14.8400  -17.0800
            7   O5x O    14.8400  -15.6800
            8   O5x O    17.2200  -19.8800
            9   C3b C    12.3734  -17.0700
            10  C3a C    11.1609  -16.3700
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 3


entry: D03999
name: --- - Enisoprost (USAN)
formula: C22H36O5
activity: Anti-ulcerative
kcf:
ATOM        27
            1   C1y C    25.6618  -16.0706
            2   C1y C    25.6618  -14.6757
            3   C5x C    24.3352  -14.2447
            4   C1x C    23.5153  -15.3732
            5   C1y C    24.3352  -16.5017
            6   O5x O    23.9079  -12.9299
            7   O1a O    23.9079  -17.8164
            8   C1b C    26.8698  -13.1388
            9   C1b C    28.0779  -13.8363
            10  C2b C    26.8698  -17.6076
            11  C2b C    28.0779  -16.9101
            12  C1b C    29.2858  -17.6076
            13  C1d C    30.4938  -16.9101
            14  C1b C    31.7019  -17.6076
            15  C1b C    32.9098  -16.9101
            16  C1b C    34.1177  -17.6076
            17  C1a C    35.3258  -16.9101
            18  C2b C    29.3045  -13.1279
            19  C2b C    30.6994  -13.1279
            20  C1b C    31.8914  -13.8363
            21  C1b C    33.0994  -13.1388
            22  C7a C    34.3073  -13.8363
            23  O7a O    35.5153  -13.1388
            24  C1a C    36.7234  -13.8363
            25  O7a O    34.3073  -15.2311
            26  O1a O    31.4837  -15.9201
            27  C1a C    29.5038  -15.9201
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    1  10 1 #Up
            11   10  11 2
            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    9  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   22  25 2
            26   13  26 1
            27   13  27 1


entry: D04002
name: --- - Enofelast (USAN)
formula: C16H15FO
activity: Anti-asthmatic
kcf:
ATOM        18
            1   C8y C    27.3895  -19.4789
            2   C8y C    27.3895  -18.0774
            3   C8y C    26.1983  -17.3767
            4   C8x C    24.9369  -18.0774
            5   C8y C    24.9369  -19.4789
            6   C8x C    26.1983  -20.1797
            7   O1a O    28.5808  -17.3767
            8   C2b C    23.7457  -20.1797
            9   C1a C    28.5808  -20.1797
            10  C1a C    26.1983  -15.9752
            11  C2b C    22.5544  -19.4789
            12  C8y C    21.3631  -20.1797
            13  C8x C    20.1718  -19.4789
            14  C8x C    18.9105  -20.1797
            15  C8y C    18.9105  -21.5812
            16  C8x C    20.1018  -22.2819
            17  C8x C    21.3631  -21.5812
            18  X   F    17.7192  -22.2819
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     5   8 1
            9     1   9 1
            10    3  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1


entry: D04003
name: --- - Enolicam sodium (USAN) - Enolicam sodium monohydrate
formula: C17H11Cl3NO4S. Na. H2O
activity: Anti-inflammatory; Antirheumatic
kcf:
ATOM        28
            1   C2y C    21.8334  -15.2694
            2   C8y C    20.9913  -14.1598
            3   C8y C    21.3265  -12.8030
            4   S2x S    22.5875  -12.2249
            5   C2y C    23.2392  -15.2946
            6   C1x C    23.8411  -12.8472
            7   C1x C    24.1276  -14.2159
            8   C8x C    20.3194  -11.8346
            9   C8x C    18.9774  -12.2227
            10  C8y C    18.6422  -13.5795
            11  C8x C    19.6493  -14.5476
            12  X   Cl   17.2774  -13.9739
            13  O0  O    21.1989  -16.5191 #-
            14  O5a O    23.1957  -17.7191
            15  C5a C    23.9173  -16.5194
            16  N1b N    25.3398  -16.5449
            17  C8y C    26.0726  -15.3270
            18  C8x C    27.4398  -15.3518
            19  C8y C    28.1617  -14.1523
            20  C8y C    27.4838  -12.8573
            21  C8x C    26.1166  -12.9025
            22  C8x C    25.3947  -14.1021
            23  X   Cl   28.1855  -11.6538
            24  O3c O    23.5775  -11.2349
            25  O3c O    21.5976  -11.2349
            26  X   Cl   29.5390  -14.1231
            27  Z   Na   19.0400  -16.5200 #+
            28  O0  O    29.3300  -17.2200
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   14  15 2
            16    5  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26    4  24 2
            27    4  25 2
            28   19  26 1


entry: D04004
name: --- - Enoximone (USAN) - Perfan (TN)
formula: C12H12N2O2S
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        17
            1   C8x C    27.7885  -14.9776
            2   C8y C    27.7885  -16.3774
            3   C8x C    29.0007  -17.0773
            4   C8x C    30.2131  -16.3774
            5   C8y C    30.2131  -14.9776
            6   C8x C    29.0007  -14.2777
            7   C5a C    31.4440  -14.2667
            8   C8y C    32.6490  -14.9623
            9   O5a O    31.4437  -12.8780
            10  S2a S    26.5763  -17.0773
            11  C1a C    25.3809  -16.3870
            12  N4x N    32.6282  -16.3771
            13  C8y C    33.9633  -16.8348
            14  N4x N    34.8112  -15.7065
            15  C8y C    34.0001  -14.5514
            16  C1a C    34.4455  -13.2532
            17  O5x O    34.3714  -18.1636
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    8  15 2
            17   15  16 1
            18   13  17 2


entry: D04006
name: --- - Enprofylline (USAN)
formula: C8H10N4O2
activity: Bronchodilator
remark: Therapeutic category: 2251
kcf:
ATOM        14
            1   N4x N    14.2100  -16.5200
            2   C8y C    14.2100  -17.9200
            3   N4y N    13.0200  -18.6200
            4   C8y C    11.7600  -17.9200
            5   C8y C    11.7600  -16.5200
            6   C8y C    13.0200  -15.8200
            7   O5x O    13.0200  -14.4200
            8   O5x O    15.4000  -18.6200
            9   N5x N    10.4300  -18.3400
            10  C8x C     9.6600  -17.2200
            11  N4x N    10.4300  -16.1000
            12  C1b C    13.0200  -20.0200
            13  C1b C    11.8300  -20.7200
            14  C1a C    11.8300  -22.1200
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 1
            13    3  12 1
            14   12  13 1
            15   13  14 1


entry: D04007
name: --- - Enpromate (USAN)
formula: C22H23NO2
activity: Antineoplastic
kcf:
ATOM        25
            1   C1d C    19.6731  -18.7521
            2   C8y C    18.4682  -19.4480
            3   C8y C    20.8896  -19.4480
            4   O7a O    19.6789  -17.3601
            5   C3b C    18.3103  -17.8981
            6   C8x C    18.4682  -20.8401
            7   C8x C    17.2692  -18.7521
            8   C8x C    20.8779  -20.8401
            9   C8x C    22.0886  -18.7521
            10  C7a C    20.8896  -16.6641
            11  C8x C    17.2692  -21.5362
            12  C8x C    16.0644  -19.4480
            13  C8x C    22.0829  -21.5362
            14  C8x C    23.2936  -19.4480
            15  N1b N    20.8896  -15.2721
            16  C8x C    16.0644  -20.8401
            17  C8x C    23.2877  -20.8401
            18  C1y C    22.0946  -14.5819
            19  C1x C    23.2936  -15.2779
            20  C1x C    22.0886  -13.1899
            21  C1x C    24.4984  -14.5819
            22  C1x C    23.2994  -12.4938
            23  C1x C    24.4984  -13.1899
            24  C3a C    17.0978  -17.1981
            25  O7a O    22.0773  -17.3515
BOND        27
            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 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   12  16 2
            24   14  17 1
            25   22  23 1
            26    5  24 3
            27   10  25 2


entry: D04008
name: --- - Entecavir hydrate (JAN) - Entecavir (USAN) - Baraclude (TN)
formula: C12H15N5O3. H2O
activity: Antiviral used in the treatment of hepatitis B infections
remark: Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        21
            1   N4x N    24.7920  -13.1066
            2   C8y C    24.7920  -14.5088
            3   N5x N    26.0063  -15.2099
            4   C8y C    27.2207  -14.5088
            5   C8y C    27.2207  -13.1066
            6   C8y C    26.0063  -12.4055
            7   N4y N    28.5543  -14.9421
            8   C8x C    29.3784  -13.8077
            9   N5x N    28.5543  -12.6733
            10  O5x O    26.0063  -11.0035
            11  N1a N    23.5777  -15.2099
            12  C1y C    28.5346  -16.3358
            13  C1x C    27.4068  -17.1435
            14  C1y C    27.8263  -18.4658
            15  C1y C    29.2135  -18.4754
            16  C2y C    29.6513  -17.1590
            17  O1a O    27.0025  -19.5833
            18  C1b C    30.0406  -19.6309
            19  C2a C    31.0170  -16.7257
            20  O1a O    31.4321  -19.6346
            21  O0  O    33.6307  -14.6514
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    2  11 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18    7  12 1 #Down
            19   14  17 1 #Up
            20   15  18 1 #Down
            21   16  19 2
            22   18  20 1


entry: D04009
name: --- - Entsufon sodium (USAN)
formula: C20H33O6S. Na
activity: Detergent
comment: Component of Phisohex (TN)
kcf:
ATOM        28
            1   C8y C    23.4980  -15.4799
            2   C8x C    23.4980  -14.0831
            3   C8x C    24.6853  -13.3846
            4   C8y C    25.9425  -14.0831
            5   C8x C    25.9425  -15.4799
            6   C8x C    24.6853  -16.1784
            7   C1d C    22.3106  -16.1784
            8   O2a O    27.1298  -13.3846
            9   C1b C    28.3453  -14.0731
            10  C1b C    29.5240  -13.3796
            11  O2a O    30.7267  -14.0611
            12  C1b C    31.8953  -13.3737
            13  C1b C    33.1029  -14.0582
            14  O2a O    34.3203  -13.3418
            15  C1b C    35.5267  -14.0248
            16  C1b C    36.7238  -13.3200
            17  S4a S    37.9179  -13.9961
            18  O0  O    39.0902  -13.3059 #-
            19  O3c O    36.9301  -14.9837
            20  O3c O    38.9056  -14.9837
            21  C1b C    21.0964  -15.4907
            22  C1d C    19.8522  -16.2090
            23  C1a C    18.6082  -16.9272
            24  C1a C    20.5705  -17.4530
            25  C1a C    19.1340  -14.9649
            26  C1a C    22.3221  -17.5700
            27  C1a C    22.3106  -14.7784
            28  Z   Na   38.6473  -11.6321 #+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   17  20 2
            21    7  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1
            25   22  25 1
            26    7  26 1
            27    7  27 1


entry: D04010
name: --- - Enviradene (USAN)
formula: C19H21N3O2S
activity: Antiviral
kcf:
ATOM        25
            1   C8y C    18.0600  -15.4700
            2   C8x C    18.0600  -16.8700
            3   C8x C    16.8700  -17.5700
            4   C8y C    15.6100  -16.8700
            5   C8y C    15.6100  -15.4700
            6   C8x C    16.8700  -14.7700
            7   N5x N    14.2800  -17.2900
            8   C8y C    13.5100  -16.1700
            9   N4y N    14.2800  -15.0500
            10  N1a N    12.1100  -16.1700
            11  S4a S    13.8246  -13.7261
            12  C1c C    15.0370  -13.0261
            13  O3c O    13.1246  -12.5137
            14  O3c O    12.5245  -14.3188
            15  C1a C    16.2565  -13.7303
            16  C1a C    15.0370  -11.6201
            17  C2c C    19.2753  -14.7749
            18  C8y C    20.4637  -15.4677
            19  C2b C    19.2811  -13.3703
            20  C1a C    20.4729  -12.6885
            21  C8x C    20.4579  -16.8699
            22  C8x C    21.6675  -17.5749
            23  C8x C    22.8828  -16.8799
            24  C8x C    22.8886  -15.4778
            25  C8x C    21.6791  -14.7727
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   12  16 1
            18    1  17 1
            19   17  18 1
            20   17  19 2
            21   19  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


entry: D04012
name: --- - Enviroxime (USAN)
formula: C17H18N4O3S
activity: Antiviral
kcf:
ATOM        25
            1   C8y C    42.8300  -27.0671
            2   C8x C    42.8300  -28.4711
            3   C8x C    41.6367  -29.1730
            4   C8y C    40.3732  -28.4711
            5   C8y C    40.3732  -27.0671
            6   C8x C    41.6367  -26.3653
            7   N5x N    39.0395  -28.8921
            8   C8y C    38.2675  -27.7690
            9   N4y N    39.0395  -26.6460
            10  N1a N    36.8636  -27.7690
            11  S4a S    38.5829  -25.3184
            12  C1c C    39.7987  -24.6165
            13  O3c O    37.8810  -24.1027
            14  O3c O    37.2791  -25.9128
            15  C1a C    41.0215  -25.3227
            16  C1a C    39.7987  -23.2066
            17  C2c C    44.0428  -26.3735
            18  C8y C    45.2498  -27.0770
            19  C8x C    45.2444  -28.4898
            20  C8x C    46.4541  -29.1945
            21  C8x C    47.6692  -28.4992
            22  C8x C    47.6747  -27.0864
            23  C8x C    46.4650  -26.3817
            24  N2b N    44.0482  -24.9901
            25  O1b O    45.2497  -24.3027
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   12  16 1
            18    1  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   17  24 2
            27   24  25 1


entry: D04013
name: --- - Enzacamene (USP) - Eusolex (TN)
formula: C18H22O
activity: Sunscreen [ultraviolet light absorber]
kcf:
ATOM        19
            1   C1y C    27.5880  -14.6773
            2   C1z C    26.9020  -13.6483
            3   C2y C    28.8227  -15.3633
            4   C1x C    26.0788  -14.9517
            5   C1z C    26.9020  -15.8435
            6   C5x C    28.2053  -16.7353
            7   C1x C    25.3928  -16.2551
            8   C2b C    29.9889  -14.6773
            9   C8y C    31.2237  -15.3633
            10  C8x C    31.2237  -16.7353
            11  C8x C    32.3899  -17.4213
            12  C8y C    33.6247  -16.7353
            13  C8x C    33.6247  -15.3633
            14  C8x C    32.3899  -14.6773
            15  C1a C    34.8071  -17.4311
            16  C1a C    26.2020  -12.4359
            17  C1a C    25.5288  -14.0163
            18  C1a C    26.4623  -17.2045
            19  O5x O    28.5831  -18.0794
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     3   8 2
            10    8   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18    2  16 1
            19    2  17 1
            20    5  18 1
            21    6  19 2


entry: D04014
name: --- - Enzastaurin hydrochloride (USAN)
formula: C32H29N5O2. HCl
activity: Antineoplastic [protein kinase C inhibitor]
kcf:
ATOM        40
            1   C2y C    27.5800  -15.3300
            2   C2y C    27.5800  -16.7300
            3   C5x C    26.2500  -17.1500
            4   N1x N    25.4100  -16.0300
            5   C5x C    26.2500  -14.9100
            6   O5x O    25.8220  -13.5770
            7   O5x O    25.8220  -18.4830
            8   C8y C    28.7924  -17.4300
            9   C8y C    28.7924  -14.6300
            10  C8y C    28.7924  -13.2302
            11  C8y C    28.7924  -18.8298
            12  C8x C    30.1237  -15.0625
            13  N4y N    30.9465  -13.9300
            14  C8y C    30.1237  -12.7976
            15  C8y C    30.1237  -19.2624
            16  N4y N    30.9465  -18.1300
            17  C8x C    30.1237  -16.9975
            18  C1y C    32.3400  -13.9300
            19  C1a C    32.3400  -18.1300
            20  C8x C    30.4147  -11.4282
            21  C8x C    29.3743  -10.4914
            22  C8x C    28.0430  -10.9240
            23  C8x C    27.7520  -12.2934
            24  C8x C    27.7520  -19.7666
            25  C8x C    28.0430  -21.1360
            26  C8x C    29.3743  -21.5686
            27  C8x C    30.4147  -20.6318
            28  C1x C    33.0400  -15.1424
            29  C1x C    34.4400  -15.1424
            30  N1y N    35.1400  -13.9299
            31  C1x C    34.4400  -12.7175
            32  C1x C    33.0400  -12.7176
            33  C1b C    36.5400  -13.9299
            34  C8y C    37.2401  -15.1424
            35  N5x N    36.5497  -16.3380
            36  C8x C    37.2495  -17.5505
            37  C8x C    38.6495  -17.5506
            38  C8x C    39.3399  -16.3550
            39  C8x C    38.6401  -15.1425
            40  X   Cl   36.6800  -19.9500
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     3   7 2
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19    8  17 2
            20   13  18 1
            21   16  19 1
            22   14  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   10  23 2
            27   11  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   15  27 2
            32   18  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   18  32 1
            38   30  33 1
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   38  39 2
            45   34  39 1


entry: D04017
name: --- - Eperezolid (USAN)
formula: C18H23FN4O5
activity: Antibacterial
kcf:
ATOM        28
            1   C8x C    29.0668  -15.2806
            2   C8y C    29.0668  -16.6823
            3   C8x C    30.2807  -17.3831
            4   C8x C    31.4947  -16.6823
            5   C8y C    31.4947  -15.2806
            6   C8y C    30.2807  -14.5797
            7   N1y N    32.7273  -14.5687
            8   N1y N    27.8529  -17.3831
            9   X   F    30.2807  -13.1782
            10  C1x C    33.9340  -15.2653
            11  C1x C    35.1477  -14.5643
            12  N1y N    35.1477  -13.1626
            13  C1x C    33.9411  -12.4660
            14  C1x C    32.7272  -13.1670
            15  C5a C    36.3671  -12.4583
            16  C1b C    37.5806  -13.1587
            17  O5a O    36.3668  -11.0754
            18  O1a O    38.7610  -12.4769
            19  C1x C    26.5438  -16.9504
            20  C1y C    25.7265  -18.0638
            21  O7x O    26.5327  -19.1852
            22  C7x C    27.8483  -18.7649
            23  O7x O    29.0095  -19.6172
            24  C1b C    24.2937  -18.0561
            25  N1b N    23.5821  -16.8077
            26  C5a C    22.1941  -16.8002
            27  O5a O    21.4740  -18.0317
            28  C1a C    21.5084  -15.5981
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     6   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20    8  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    8  22 1
            25   22  23 2
            26   20  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1


entry: D04018
name: --- - Ephedrine sulfate (USP) - Isofedrol (TN)
formula: (C10H15NO)2. H2SO4
activity: Adrenergic
remark: Therapeutic category: 2221
kcf:
ATOM        29
            1   C8x C     4.7808   -5.6980
            2   C8x C     4.7808   -7.1001
            3   C8x C     5.9980   -7.8012
            4   C8x C     7.2081   -7.1001
            5   C8y C     7.2081   -5.6980
            6   C8x C     5.9980   -4.9969
            7   C1c C     8.4136   -4.9969
            8   C1c C     9.6245   -5.6908
            9   N1b N    10.8354   -4.9898
            10  C1a C    12.0464   -5.6837
            11  O1a O     8.4091   -3.5948
            12  C1a C     9.6275   -7.0930
            13  S4a S    18.7990   -5.6463
            14  O1d O    20.1988   -5.6463
            15  O1d O    17.3991   -5.6861
            16  O3c O    18.8618   -7.0461
            17  O3c O    18.8025   -4.2464
            18  C8x C     4.7808   -5.6980
            19  C8x C     5.9980   -4.9969
            20  C8y C     7.2081   -5.6980
            21  C1c C     8.4136   -4.9969
            22  C1c C     9.6245   -5.6908
            23  N1b N    10.8354   -4.9898
            24  C1a C    12.0464   -5.6837
            25  C1a C     9.6275   -7.0930
            26  O1a O     8.4091   -3.5948
            27  C8x C     7.2081   -7.1001
            28  C8x C     5.9980   -7.8012
            29  C8x C     4.7808   -7.1001
BOND        28
            1    13  14 1
            2    13  15 1
            3    13  16 2
            4    13  17 2
            5     6   1 1
            6     5   7 1
            7     1   2 2
            8     7   8 1
            9     2   3 1
            10    8   9 1
            11    3   4 2
            12    9  10 1
            13    4   5 1
            14    7  11 1 #Up
            15    5   6 2
            16    8  12 1 #Up
            17   19  18 1
            18   20  21 1
            19   18  29 2
            20   21  22 1
            21   29  28 1
            22   22  23 1
            23   28  27 2
            24   23  24 1
            25   27  20 1
            26   21  26 1 #Up
            27   20  19 2
            28   22  25 1 #Up


entry: D04019
remark: Therapeutic category: 1149
name:
--- 
- Isopropylantipyrine - allyl isopropyl acetyl urea - phenacetin - anhydrous caffeine mixt
- Sedes G (TN)

comment:
Mixture of Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Phenacetin [DR:D00569] and Anhydrous caffeine [DR:D00528]


entry: D04020
name: --- - Epicillin (USAN) - Dexacillin (TN)
formula: C16H21N3O4S
activity: Antibacterial
kcf:
ATOM        24
            1   C1y C    24.1327  -14.3103
            2   C5x C    24.1327  -15.7152
            3   N1y N    25.5375  -15.7152
            4   C1y C    25.5375  -14.3103
            5   C1y C    26.8720  -16.1365
            6   C1z C    27.7147  -15.0126
            7   S2x S    26.8720  -13.8888
            8   C1a C    28.6982  -15.9960
            9   C1a C    28.6982  -14.0293
            10  C6a C    27.3636  -17.4710
            11  O6a O    28.7683  -17.4710
            12  O6a O    26.5207  -18.5948
            13  N1b N    22.9386  -13.6079
            14  C5a C    21.7446  -14.3103
            15  O5x O    22.9386  -16.4175
            16  O5a O    21.7446  -15.7152
            17  C1c C    20.5251  -13.6128
            18  C2y C    19.3328  -14.3080
            19  N1a N    20.5251  -12.2116
            20  C2x C    18.1192  -13.6074
            21  C1x C    16.9058  -14.3080
            22  C2x C    16.9058  -15.7093
            23  C2x C    18.1192  -16.4099
            24  C1x C    19.3328  -15.7093
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   18  24 1


entry: D04021
name: --- - Epimestrol (USAN)
formula: C19H26O3
activity: Anterior pituitary activator
remark: Same as: C14593
kcf:
ATOM        22
            1   C8x C    18.2937  -18.0559
            2   C8y C    18.2937  -19.4159
            3   C8x C    19.4713  -20.0957
            4   C8y C    20.6490  -19.4159
            5   C8y C    20.6490  -18.0559
            6   C8x C    19.4713  -17.3760
            7   C1x C    21.8267  -20.0957
            8   C1x C    23.0044  -19.4159
            9   C1y C    23.0044  -18.0559
            10  C1y C    21.8267  -17.3760
            11  C1y C    24.1822  -17.3760
            12  C1z C    24.1822  -16.0161
            13  C1x C    23.0044  -15.3362
            14  C1x C    21.8267  -16.0161
            15  C1x C    26.5375  -17.3760
            16  C1y C    26.5375  -16.0161
            17  C1y C    25.3598  -15.3362
            18  C1a C    24.1392  -14.6563
            19  O1a O    25.3650  -13.9763
            20  O1a O    27.7356  -15.3244
            21  O2a O    17.0744  -20.1200
            22  C1a C    15.8494  -19.4134
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    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 #Down
            23   16  20 1 #Down
            24    2  21 1
            25   21  22 1


entry: D04022
name: --- - Sodium salicylate - dibucaine mixt - Neo vitacain (TN)
remark: Therapeutic category: 1149
comment:
Mixture of Sodium salicylate [DR:D00566], Dibcaine hydrochloride [DR:D02220] and Calcium bromide [DR:D01723]


entry: D04023
name: --- - Erlotinib hydrochloride (JAN/USAN) - Tarceva (TN)
formula: C22H23N3O4. HCl
activity:
Treatment of proliferative neoplastic and malignant diseases, including multiple forms of solid tumors and psoriasis [inhibitor of epidermal growth factor receptor (EGFR; erb1) tyrosine kinase activity]

kcf:
ATOM        30
            1   C8x C    22.3300  -16.9400
            2   N5x N    22.3300  -18.3400
            3   C8y C    23.5900  -19.0400
            4   C8y C    24.7800  -18.3400
            5   C8y C    24.7800  -16.9400
            6   N5x N    23.5900  -16.2400
            7   C8x C    25.9700  -19.0400
            8   C8y C    27.1600  -18.3400
            9   C8y C    27.1600  -16.9400
            10  C8x C    25.9700  -16.2400
            11  N1b N    23.5900  -20.3700
            12  C8y C    24.7800  -21.0700
            13  C8x C    24.7800  -22.4700
            14  C8x C    25.9700  -23.1700
            15  C8y C    27.1600  -22.4700
            16  C8x C    27.1600  -21.0700
            17  C8x C    25.9700  -20.3700
            18  C3b C    28.3753  -23.1651
            19  C3a C    29.5877  -23.8651
            20  O2a O    28.3724  -16.2400
            21  C1b C    29.5849  -16.9400
            22  C1b C    30.7973  -16.2400
            23  O2a O    32.0097  -16.9400
            24  C1a C    33.2222  -16.2400
            25  O2a O    28.3724  -19.0400
            26  C1b C    29.5849  -18.3400
            27  C1b C    30.7973  -19.0400
            28  O2a O    32.0097  -18.3400
            29  C1a C    33.2222  -19.0400
            30  X   Cl   38.7100  -19.5300
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 3
            22    9  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1


entry: D04024
name: --- - Lapatinib tosilate hydrate (JAN) - Lapatinib ditosylate (USAN)
formula: (C7H8O3S)2. C29H26ClFN4O4S. H2O
activity: Antineoplastic agent
kcf:
ATOM        63
            1   O0  O    49.1126  -18.7761
            2   C8x C    18.9141  -14.8524
            3   N5x N    18.9141  -16.2537
            4   C8y C    20.1052  -16.9544
            5   C8y C    21.3664  -16.2537
            6   C8y C    21.3664  -14.8524
            7   N5x N    20.1052  -14.1517
            8   C8x C    22.5575  -16.9544
            9   C8y C    23.7487  -16.2537
            10  C8x C    23.7487  -14.8524
            11  C8x C    22.5575  -14.1517
            12  N1b N    20.1052  -18.3557
            13  C8y C    21.2964  -19.0564
            14  C8x C    21.2964  -20.4577
            15  C8y C    22.5575  -21.1583
            16  C8y C    23.7487  -20.4577
            17  C8x C    23.7487  -19.0564
            18  C8x C    22.5575  -18.3557
            19  X   Cl   22.5575  -22.5597
            20  O2a O    24.9398  -21.1583
            21  C1b C    26.1309  -20.4577
            22  C8y C    27.3220  -21.1583
            23  C8x C    27.3220  -22.5597
            24  C8x C    28.5832  -23.2603
            25  C8x C    29.7744  -22.5597
            26  C8y C    29.7744  -21.1583
            27  C8x C    28.5832  -20.4577
            28  X   F    30.9655  -20.4577
            29  C8y C    24.9398  -16.9544
            30  C8x C    25.3602  -18.2856
            31  C8x C    26.7615  -18.2856
            32  C8y C    27.1819  -16.9544
            33  O2x O    26.0609  -16.1136
            34  C1b C    28.3955  -16.2537
            35  N1b N    29.6091  -16.9544
            36  C1b C    30.8227  -16.2537
            37  C1b C    32.0362  -16.9544
            38  S4a S    33.2499  -16.2537
            39  C1a C    34.4634  -16.9544
            40  O3c O    34.2407  -15.2629
            41  O3c O    32.2589  -15.2629
            42  C8x C    40.4945  -18.7060
            43  C8x C    40.4945  -20.1073
            44  C8y C    41.7080  -20.8080
            45  C8x C    42.9217  -20.1073
            46  C8x C    42.9217  -18.7060
            47  C8y C    41.7080  -18.0054
            48  C1a C    41.7080  -22.2091
            49  S4a S    41.7080  -16.6042
            50  O1d O    41.7080  -15.2029
            51  O3c O    43.1094  -16.6042
            52  O3c O    40.3067  -16.6042
            53  C8x C    40.4945  -18.7060
            54  C8x C    40.4945  -20.1073
            55  C8y C    41.7080  -20.8080
            56  C8x C    42.9217  -20.1073
            57  C8x C    42.9217  -18.7060
            58  C8y C    41.7080  -18.0054
            59  S4a S    41.7080  -16.6042
            60  O1d O    41.7080  -15.2029
            61  O3c O    43.1094  -16.6042
            62  O3c O    40.3067  -16.6042
            63  C1a C    41.7080  -22.2091
BOND        66
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   26  28 1
            31    9  29 1
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  29 1
            36   30  29 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   38  40 2
            44   38  41 2
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   42  47 1
            51   44  48 1
            52   47  49 1
            53   49  50 1
            54   49  51 2
            55   49  52 2
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   53  58 1
            62   55  63 1
            63   58  59 1
            64   59  60 1
            65   59  61 2
            66   59  62 2


entry: D04025
name: --- - Mubritinib (USAN)
formula: C25H23F3N4O2
activity: Treatment of cancer
kcf:
ATOM        34
            1   C8x C    23.1000  -24.4300
            2   O2x O    24.5000  -24.4300
            3   C8y C    24.9326  -23.0985
            4   N5x N    23.8000  -22.2756
            5   C8y C    22.6674  -23.0985
            6   C2b C    26.1324  -22.4000
            7   C2b C    27.3449  -23.1000
            8   C8y C    28.5573  -22.4000
            9   C8x C    29.7718  -23.1012
            10  C8x C    30.9842  -22.4012
            11  C8y C    30.9842  -21.0012
            12  C8x C    29.7697  -20.3000
            13  C8x C    28.5573  -21.0000
            14  C1d C    32.2163  -20.2896
            15  X   F    33.4288  -19.5896
            16  X   F    32.9163  -21.5020
            17  X   F    31.5163  -19.0771
            18  C1b C    21.4676  -22.4000
            19  O2a O    20.2551  -23.1000
            20  C8y C    19.0427  -22.4000
            21  C8x C    19.0427  -21.0000
            22  C8x C    17.8303  -20.3000
            23  C8y C    16.6178  -21.0000
            24  C8x C    16.6178  -22.4000
            25  C8x C    17.8303  -23.1000
            26  C1b C    15.3776  -20.3000
            27  C1b C    14.1651  -21.0000
            28  C1b C    12.9527  -20.3000
            29  C1b C    11.7403  -21.0000
            30  N4y N    10.5278  -20.3000
            31  N5x N    10.3813  -18.9050
            32  N5x N     9.0093  -18.6134
            33  C8x C     8.3079  -19.8281
            34  C8x C     9.2464  -20.8705
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   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   11  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    5  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   30  34 1


entry: D04026
name: --- - Epinephryl borate (USP) - Epinal (TN)
formula: C9H12BNO4
activity: Adrenergic
kcf:
ATOM        15
            1   C8y C    13.5800  -17.5700
            2   C8x C    13.5800  -18.9700
            3   C8x C    14.7924  -19.6700
            4   C8y C    16.0049  -18.9700
            5   C8y C    16.0049  -17.5700
            6   C8x C    14.7924  -16.8700
            7   O2x O    17.3364  -19.4026
            8   Z   B    18.1593  -18.2700
            9   O2x O    17.3364  -17.1374
            10  O1a O    19.5300  -18.2700
            11  C1c C    12.3676  -16.8700
            12  C1b C    11.1721  -17.5604
            13  N1b N     9.9847  -16.8749
            14  C1a C     8.7935  -17.5629
            15  O1a O    12.3675  -15.4702
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   11  15 1 #Down


entry: D04027
name: --- - Epipropidine (USAN)
formula: C16H28N2O2
activity: Antineoplastic
kcf:
ATOM        20
            1   C1x C    12.8800  -21.9800
            2   N1y N    12.8800  -23.3800
            3   C1x C    14.0700  -24.0800
            4   C1x C    15.3300  -23.3800
            5   C1y C    15.3300  -21.9800
            6   C1x C    14.0700  -21.2800
            7   C1y C    16.5200  -21.2800
            8   C1x C    17.7100  -21.9800
            9   C1x C    18.9700  -21.2800
            10  N1y N    18.9700  -19.8800
            11  C1x C    17.7800  -19.1800
            12  C1x C    16.5200  -19.8800
            13  C1b C    11.6900  -24.0800
            14  C1y C    10.5000  -23.3800
            15  C1b C    20.1600  -19.1800
            16  C1y C    21.3500  -19.8800
            17  O2x O     9.1000  -23.3800
            18  C1x C     9.8000  -22.1900
            19  O2x O    22.7500  -19.8800
            20  C1x C    22.0500  -21.0700
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    2  13 1
            15   13  14 1
            16   10  15 1
            17   15  16 1
            18   17  14 1
            19   14  18 1
            20   18  17 1
            21   19  16 1
            22   16  20 1
            23   20  19 1


entry: D04028
name: --- - Orlistat (USAN) - Xenical (TN)
formula: C29H53NO5
activity: Inhibitor [pancreatic lipase]
kcf:
ATOM        35
            1   O7x O    26.0400  -17.7100
            2   C1y C    26.0400  -19.1100
            3   C1y C    24.6400  -19.1100
            4   C7x C    24.6400  -17.7100
            5   O7x O    23.6600  -16.7300
            6   C1b C    23.4500  -19.8100
            7   C1b C    22.1900  -19.1100
            8   C1b C    21.0000  -19.8100
            9   C1b C    19.8100  -19.1100
            10  C1b C    18.5500  -19.8100
            11  C1a C    17.3600  -19.1100
            12  C1b C    27.2300  -19.8100
            13  C1c C    28.4900  -19.1100
            14  C1b C    29.6800  -19.8100
            15  C1b C    30.8700  -19.1100
            16  C1b C    32.1300  -19.8100
            17  C1b C    33.3200  -19.1100
            18  C1b C    34.5100  -19.8100
            19  C1b C    35.7700  -19.1100
            20  C1b C    36.9600  -19.8100
            21  C1b C    38.1500  -19.1100
            22  C1b C    39.4100  -19.8100
            23  C1b C    40.6000  -19.1100
            24  O7a O    28.4900  -17.7100
            25  C1a C    41.7900  -19.8100
            26  C7a C    29.6800  -17.0100
            27  O7a O    30.8700  -17.7100
            28  C1c C    29.6800  -15.6100
            29  C1b C    30.8700  -14.9100
            30  N1b N    28.4900  -14.9100
            31  C1c C    30.8700  -13.5100
            32  C1a C    29.6800  -12.8100
            33  C1a C    32.0600  -12.8100
            34  C4a C    27.3000  -15.6100
            35  O4a O    26.1100  -14.9100
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     4   5 2
            6     3   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1 #Up
            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   21  22 1
            23   22  23 1
            24   13  24 1 #Up
            25   23  25 1
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 1
            30   28  30 1 #Up
            31   29  31 1
            32   31  32 1
            33   31  33 1
            34   30  34 1
            35   34  35 2


entry: D04029
name: --- - Razaxaban hydrochloride (USAN)
formula: C24H20F4N8O2. HCl
activity: Anticoagulant; Antithrombotic [factor Xa inhibitor]
kcf:
ATOM        39
            1   C8x C    15.8200  -16.2400
            2   C8y C    15.8200  -17.6400
            3   C8x C    17.0324  -18.3400
            4   C8x C    18.2449  -17.6400
            5   C8y C    18.2449  -16.2400
            6   C8y C    17.0324  -15.5400
            7   N1b N    19.4760  -15.5290
            8   C5a C    20.6812  -16.2247
            9   C8y C    21.8635  -15.5419
            10  O5a O    20.6816  -17.6396
            11  N4y N    14.6076  -18.3400
            12  C8y C    13.3474  -17.7788
            13  N5x N    12.4243  -18.8039
            14  C8x C    13.1139  -19.9986
            15  C8x C    14.4632  -19.7119
            16  X   F    17.0324  -14.1402
            17  C1b C    13.0578  -16.4153
            18  N1c N    11.7657  -15.9959
            19  C1a C    10.7053  -16.9507
            20  C1a C    11.4808  -14.6581
            21  N4y N    23.1221  -16.1022
            22  N5x N    24.0440  -15.0783
            23  C8y C    23.3551  -13.8852
            24  C8x C    22.0075  -14.1717
            25  C1d C    23.9377  -12.5759
            26  C8y C    23.4117  -17.4649
            27  C8x C    22.3716  -18.4012
            28  C8x C    22.6626  -19.7706
            29  C8y C    23.9941  -20.2033
            30  C8y C    25.0341  -19.2670
            31  C8x C    24.7431  -17.8976
            32  O2x O    24.5632  -21.4818
            33  N5x N    25.9550  -21.3357
            34  C8y C    26.2460  -19.9668
            35  N1a N    27.5346  -19.3934
            36  X   F    24.6377  -11.3635
            37  X   F    25.1502  -13.2759
            38  X   F    22.7253  -11.8759
            39  X   Cl   32.5500  -17.0800
BOND        42
            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    8  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    6  16 1
            18   12  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22    9  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26    9  24 2
            27   23  25 1
            28   21  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 2
            38   30  34 1
            39   34  35 1
            40   25  36 1
            41   25  37 1
            42   25  38 1


entry: D04030
name: --- - Epitetracycline hydrochloride (USP)
formula: C22H24N2O8. HCl
activity: Antibacterial
kcf:
ATOM        33
            1   C8x C    33.9500  -26.7400
            2   C8x C    33.9500  -25.3400
            3   C8x C    35.1400  -24.6400
            4   C8y C    36.4000  -25.3400
            5   C8y C    36.4000  -26.7400
            6   C8y C    35.1400  -27.4400
            7   C1z C    37.5900  -24.6400
            8   C1y C    38.7800  -25.3400
            9   C2y C    38.7800  -26.7400
            10  C5x C    37.5900  -27.4400
            11  C1x C    39.9700  -24.6400
            12  C1y C    41.2300  -25.3400
            13  C1z C    41.2300  -26.7400
            14  C2y C    39.9700  -27.4400
            15  C1y C    42.4200  -24.6400
            16  C2y C    43.6100  -25.3400
            17  C2y C    43.6100  -26.7400
            18  C5x C    42.4200  -27.4400
            19  O5x O    37.5900  -28.8400
            20  O5x O    42.4200  -28.8400
            21  O1a O    35.1400  -28.8400
            22  O1a O    39.9700  -28.8400
            23  C5a C    44.8700  -27.4400
            24  N1a N    46.0600  -26.7400
            25  O5a O    44.8700  -28.8400
            26  O1a O    44.8700  -24.6400
            27  N1c N    42.4200  -23.2400
            28  O1a O    41.2300  -28.1400
            29  C1a C    41.2300  -22.5400
            30  C1a C    43.6100  -22.5400
            31  C1a C    37.5900  -23.2400
            32  O1a O    36.3776  -23.9400
            33  X   Cl   50.0500  -25.6200
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22   10  19 2
            23   18  20 2
            24    6  21 1
            25   14  22 1
            26   17  23 1
            27   23  24 1
            28   23  25 2
            29   16  26 1
            30   15  27 1 #Up
            31   13  28 1 #Down
            32   27  29 1
            33   27  30 1
            34    7  31 1 #Down
            35    7  32 1 #Up


entry: D04031
name: --- - Rubitecan (USAN)
formula: C20H15N3O6
activity: Antineoplastic [topoisomerase I inhibitor]
kcf:
ATOM        29
            1   C8x C    20.3019  -17.4314
            2   C8x C    20.3019  -18.8315
            3   C8x C    21.5620  -19.5315
            4   C8y C    22.7521  -18.8315
            5   C8y C    22.7521  -17.4314
            6   C8x C    21.5620  -16.7313
            7   N5x N    23.9422  -19.5315
            8   C8y C    25.2023  -18.8315
            9   C8y C    25.2023  -17.4314
            10  C8y C    23.9422  -16.7313
            11  C8y C    26.5324  -19.2515
            12  N4y N    27.3024  -18.1314
            13  C1x C    26.5324  -17.0113
            14  C8x C    27.0924  -20.5816
            15  C8y C    28.4925  -20.7216
            16  C8y C    29.2626  -19.6015
            17  C8y C    28.7025  -18.2714
            18  C1z C    29.0526  -21.9817
            19  C7x C    30.4527  -22.1217
            20  O7x O    31.2927  -21.0016
            21  C1x C    30.6627  -19.7415
            22  O1a O    29.4726  -23.4518
            23  C1b C    27.6525  -21.9817
            24  C1a C    26.9524  -23.1718
            25  O7x O    31.0127  -23.3818
            26  O5x O    29.5426  -17.1514
            27  N2b N    23.9422  -15.3312 #+
            28  O0  O    25.5047  -14.5612 #-
            29  O3a O    22.7297  -14.6312
BOND        33
            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   11  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   12  17 1
            21   15  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   16  21 1
            26   18  22 1 #Up
            27   18  23 1 #Down
            28   23  24 1
            29   19  25 2
            30   17  26 2
            31   10  27 1
            32   27  28 1
            33   27  29 2


entry: D04033
name: --- - Epithiazide (USAN)
formula: C10H11ClF3N3O4S3
activity: Antihypertensive; Diuretic
kcf:
ATOM        24
            1   C8y C    32.0147  -14.9987
            2   C8y C    31.9564  -16.4135
            3   C8x C    33.1559  -14.2940
            4   C8x C    33.1733  -17.0889
            5   C8y C    34.3726  -14.9928
            6   C8y C    34.3785  -16.3845
            7   S4a S    35.5779  -14.2825
            8   X   Cl   35.5955  -17.0832
            9   N1a N    36.7891  -13.5779
            10  O3c O    34.8792  -13.0830
            11  O3c O    36.2826  -15.4936
            12  S2x S    30.7280  -14.3095
            13  N1x N    29.5229  -15.0186
            14  C1y C    29.5346  -16.4335
            15  N1x N    30.7513  -17.1226
            16  C1b C    28.3197  -17.1485
            17  S2a S    27.1006  -16.4583
            18  C1b C    25.8875  -17.1726
            19  C1d C    24.6767  -16.4874
            20  X   F    23.4658  -15.7883
            21  X   F    23.9829  -17.7013
            22  X   F    25.3705  -15.2736
            23  O3c O    31.7167  -13.3209
            24  O3c O    29.7393  -13.3209
BOND        25
            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     6   8 1
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    5   6 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    2  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 2
            25   12  24 2


entry: D04034
name: --- - Chlorpromazine phenolphthalinate (JAN) - Wintermin (TN)
formula: C20H16O4. C17H19ClN2S
remark: Therapeutic category: 1171
kcf:
ATOM        45
            1   C8x C     1.7565  -18.6515
            2   C8x C     1.7565  -20.0541
            3   C8x C     2.9711  -20.7554
            4   C8y C     4.1859  -20.0541
            5   C8y C     4.1859  -18.6515
            6   C8x C     2.9711  -17.9502
            7   S2x S     5.4006  -20.7554
            8   C8y C     6.6153  -20.0541
            9   C8y C     6.6153  -18.6515
            10  N4y N     5.4006  -17.9502
            11  C8x C     7.8301  -20.7554
            12  C8x C     9.0447  -20.0541
            13  C8y C     9.0447  -18.6515
            14  C8x C     7.8301  -17.9502
            15  C1b C     5.4006  -16.5475
            16  C1b C     6.6174  -15.8450
            17  C1b C     7.8161  -16.5373
            18  N1c N     9.0052  -15.8508
            19  C1a C    10.1989  -16.5403
            20  C1a C     9.0054  -14.4438
            21  X   Cl   10.2635  -17.9479
            22  C8x C    13.3000  -18.5500
            23  C8y C    13.3000  -19.9500
            24  C8x C    14.5124  -20.6500
            25  C8x C    15.7249  -19.9500
            26  C8y C    15.7249  -18.5500
            27  C8x C    14.5124  -17.8500
            28  C8x C    18.1497  -19.9500
            29  C8y C    18.1497  -18.5500
            30  C1c C    16.9373  -17.8500
            31  C8x C    19.3622  -20.6500
            32  C8y C    20.5746  -19.9500
            33  C8x C    20.5746  -18.5500
            34  C8x C    19.3622  -17.8500
            35  C8y C    16.9373  -16.4500
            36  C8y C    18.1518  -15.7488
            37  C8x C    18.1518  -14.3488
            38  C8x C    16.9393  -13.6488
            39  C8x C    15.7249  -14.3500
            40  C8x C    15.7249  -15.7500
            41  O1a O    12.0876  -20.6500
            42  O1a O    21.7911  -20.6523
            43  C6a C    19.5518  -15.7488
            44  O6a O    20.2466  -16.9527
            45  O6a O    20.2457  -14.5468
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   23  41 1
            46   32  42 1
            47   36  43 1
            48   43  44 2
            49   43  45 1


entry: D04035
name: --- - Epostane (USAN)
formula: C22H31NO3
activity: Interceptive
kcf:
ATOM        26
            1   C2y C    27.1331  -15.8180
            2   C2y C    27.1331  -17.1840
            3   C1z C    28.2942  -17.8669
            4   C1z C    29.5235  -17.1840
            5   C1z C    29.5235  -15.8180
            6   C1x C    28.2942  -15.1351
            7   C1x C    30.6845  -17.8669
            8   C1x C    31.8456  -17.1840
            9   C1y C    31.8456  -15.8180
            10  C1y C    30.6845  -15.1351
            11  C1y C    33.0749  -15.1351
            12  C1x C    31.8456  -13.0862
            13  C1x C    30.6845  -13.7691
            14  O1a O    25.9721  -17.8669
            15  C3b C    25.9721  -15.1351
            16  N3a N    24.7427  -14.4521
            17  O2x O    29.5235  -18.5499
            18  C1a C    29.5235  -14.4521
            19  C1z C    33.0749  -13.7691
            20  C1a C    28.2942  -19.2669
            21  C1x C    34.3741  -15.5572
            22  C1x C    35.1770  -14.4521
            23  C1z C    34.3741  -13.3470
            24  C1a C    33.0749  -12.3691
            25  O1a O    34.3741  -11.9470
            26  C1a C    35.7264  -13.2646
BOND        30
            1     1   2 2
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    9  11 1
            12   12  13 1
            13   10  13 1
            14    2  14 1
            15    1  15 1
            16   15  16 3
            17    3   4 1
            18    3  17 1
            19    4  17 1
            20    5  18 1 #Up
            21   19  11 1
            22    3  20 1 #Up
            23   12  19 1
            24   11  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   19  24 1 #Up
            29   23  25 1 #Up
            30   23  26 1 #Down


entry: D04039
name: --- - Eprodisate disodium (USAN)
formula: C3H6O6S2. 2Na
activity: Treatment of secondary (AA) amyloidosis
kcf:
ATOM        13
            1   O0  O    13.7200  -12.2500 #-
            2   S4a S    14.9324  -11.5500
            3   C1b C    16.1449  -12.2500
            4   C1b C    17.3573  -11.5500
            5   C1b C    18.5697  -12.2500
            6   S4a S    19.7822  -11.5500
            7   O0  O    21.0153  -12.2622 #-
            8   O3c O    15.9224  -10.5601
            9   O3c O    13.9425  -10.5601
            10  O3c O    20.7721  -10.5601
            11  O3c O    18.7922  -10.5601
            12  Z   Na   11.3400  -11.9700 #+
            13  Z   Na   23.5200  -12.2500 #+
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     2   9 2
            9     6  10 2
            10    6  11 2


entry: D04040
name: --- - Eprosartan (USAN)
formula: C23H24N2O4S
activity: Antihypertensive
remark: Same as: C07467 Therapeutic category: 2149
kcf:
ATOM        30
            1   N5x N    28.3562  -18.9107
            2   C8x C    29.7569  -18.9107
            3   C8y C    30.1898  -17.5784
            4   N4y N    29.0566  -16.7551
            5   C8y C    27.9233  -17.5784
            6   O6a O    31.4030  -19.6796
            7   C6a C    32.6160  -18.9792
            8   C2c C    32.6160  -17.5784
            9   C2b C    31.4030  -16.8780
            10  C1b C    26.7101  -16.8780
            11  C1b C    25.4971  -17.5784
            12  C1b C    29.0566  -15.3387
            13  C1b C    24.2753  -16.8729
            14  C1a C    23.0734  -17.5669
            15  C8y C    30.2696  -14.6383
            16  C1b C    33.8378  -16.8729
            17  O6a O    33.8391  -19.6854
            18  C8y C    35.0397  -17.5669
            19  C8x C    35.0397  -18.9677
            20  C8x C    36.3720  -19.4007
            21  C8x C    37.1953  -18.2673
            22  S2x S    36.3720  -17.1341
            23  C8x C    31.4658  -15.3291
            24  C8x C    32.6790  -14.6288
            25  C8y C    32.6792  -13.2280
            26  C8x C    31.4830  -12.5372
            27  C8x C    30.2698  -13.2375
            28  C6a C    33.9027  -12.5217
            29  O6a O    35.1122  -13.2201
            30  O6a O    33.9026  -11.1364
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     3   9 1
            10    5  10 1
            11   10  11 1
            12    4  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 1
            16    8  16 1
            17    7  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   18  22 1
            24   15  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   15  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 2


entry: D04041
name: --- - Equilin (USP)
formula: C18H20O2
activity: Estrogen
remark: Same as: C14392
kcf:
ATOM        20
            1   C8x C    18.3132  -18.0007
            2   C8y C    18.3132  -19.3569
            3   C8x C    19.4876  -20.0349
            4   C8y C    20.6620  -19.3569
            5   C8y C    20.6620  -18.0007
            6   C8x C    19.4876  -17.3228
            7   C1x C    21.8364  -20.0349
            8   C2x C    23.0108  -19.3569
            9   C2y C    23.0108  -18.0007
            10  C1y C    21.8364  -17.3228
            11  C1y C    24.1853  -17.3228
            12  C1z C    24.1853  -15.9666
            13  C1x C    23.0108  -15.2886
            14  C1x C    21.8364  -15.9666
            15  C1x C    26.5340  -17.3228
            16  C1x C    26.5340  -15.9666
            17  C5x C    25.3596  -15.2886
            18  C1a C    24.1421  -14.6107
            19  O5x O    25.3648  -13.9325
            20  O1a O    17.0973  -20.0591
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    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 2
            23    2  20 1


entry: D04042
name: --- - Erbulozole (USAN)
formula: C24H27N3O5S
activity: Antineoplastic [adjunct]
kcf:
ATOM        33
            1   C1x C     8.1900  -11.1300
            2   C1y C     8.1900  -12.5300
            3   O2x O     6.8600  -12.9500
            4   C1z C     6.0200  -11.8300
            5   O2x O     6.8600  -10.7100
            6   C8y C     5.3200  -13.0200
            7   C8x C     3.9200  -13.0200
            8   N4y N     3.9200  -10.6400
            9   C1b C     5.3200  -10.6400
            10  C8x C     6.0200  -14.2800
            11  C8x C     5.3200  -15.4700
            12  C8y C     3.9200  -15.4700
            13  C8x C     3.2200  -14.2800
            14  O2a O     3.2200  -16.6600
            15  C8x C     3.0800  -11.7600
            16  N5x N     1.7500  -11.3400
            17  C8x C     1.7500   -9.8700
            18  C8x C     3.1500   -9.4500
            19  C1a C     1.8200  -16.6600
            20  S2a S    10.6400  -12.5300
            21  C1b C     9.3800  -13.2300
            22  C8y C    11.8300  -13.2300
            23  C8x C    13.0900  -12.5300
            24  C8x C    14.2800  -13.3000
            25  C8y C    14.2800  -14.7000
            26  C8x C    13.0200  -15.4000
            27  C8x C    11.8300  -14.6300
            28  N1b N    15.4700  -15.4000
            29  C7a C    16.6600  -14.7000
            30  O7a O    17.8500  -15.4000
            31  O7a O    16.6600  -13.3000
            32  C1b C    19.0400  -14.7000
            33  C1a C    20.2300  -15.4000
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     6   7 1
            8     8   9 1
            9     4   9 1 #Down
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15   12  14 1
            16    8  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    8  18 1
            21   14  19 1
            22   20  21 1
            23    2  21 1 #Down
            24   20  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
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1


entry: D04043
name: --- - Eritoran tetrasodium (USAN) - E5564
formula: C66H122N2O19P2. 4Na
activity:
Treatment of sepsis and other diseases due to reaction to bacterial endotoxin [endotoxin antagonist]

kcf:
ATOM        93
            1   C1y C    30.8757  -14.5519
            2   C1y C    32.0573  -15.2342
            3   C1y C    33.2570  -14.5415
            4   C1y C    33.2570  -13.1560
            5   C1y C    32.0756  -12.4738
            6   O2x O    30.8757  -13.1666
            7   C1y C    24.8953  -15.2429
            8   C1y C    24.8953  -16.6283
            9   C1y C    26.0950  -17.3211
            10  C1y C    27.2948  -16.6283
            11  C1y C    27.2948  -15.2429
            12  O2x O    26.0950  -14.5502
            13  C1b C    23.6955  -14.5502
            14  O2a O    28.5130  -14.5393
            15  O2b O    23.6955  -17.3211
            16  N1b N    28.5130  -17.3317
            17  O2a O    23.6954  -13.1650
            18  C1a C    22.5121  -12.4817
            19  P1b P    22.5123  -16.6378
            20  O0  O    21.3374  -17.3162 #-
            21  O3b O    23.4920  -15.6582
            22  O0  O    21.5327  -15.6582 #-
            23  C1b C    29.7056  -15.2278
            24  O2b O    32.0756  -11.0869
            25  N1b N    34.4678  -12.4569
            26  O1a O    32.0574  -16.6280
            27  O2a O    34.4754  -15.2450
            28  C5a C    28.5127  -18.9815
            29  O5a O    27.3012  -19.6806
            30  C1b C    29.7008  -19.6677
            31  P1b P    30.8936  -10.4043
            32  O3b O    29.7194  -11.0823
            33  O0  O    31.8733   -9.4246 #-
            34  O0  O    29.9139   -9.4246 #-
            35  C1b C    34.4754  -16.6281
            36  C1b C    35.6595  -17.3119
            37  C5a C    35.6641  -13.1474
            38  C1b C    36.8323  -12.4727
            39  C5a C    38.0149  -13.1554
            40  O5a O    35.6647  -14.5498
            41  C1b C    39.1898  -12.4769
            42  O5a O    38.0152  -14.5499
            43  C1b C    40.4375  -13.1575
            44  C1a C    41.8209  -12.4780
            45  C1b C    36.8599  -16.6187
            46  C1a C    38.5992  -17.3034
            47  C1b C    30.8897  -18.9816
            48  C1b C    32.0547  -19.6545
            49  C2b C    33.2263  -18.9782
            50  O2a O    26.0950  -18.6950
            51  C1b C    24.9188  -19.3741
            52  C1b C    23.7517  -18.7003
            53  C1c C    22.5815  -19.3761
            54  O2a O    22.5814  -20.7583
            55  C1a C    23.7823  -21.4517
            56  C2b C    34.4240  -19.6696
            57  C1b C    35.6343  -18.9708
            58  C1b C    36.8059  -19.6471
            59  C1b C    37.9966  -18.9594
            60  C1a C    39.1778  -19.6413
            61  C1b C    21.1865  -18.6919
            62  C1b C    19.9926  -19.3813
            63  C1a C    18.3845  -18.6954
            64  Z   Na   19.3473  -17.3226 #+
            65  Z   Na   19.3517  -15.5190 #+
            66  Z   Na   27.7948   -9.4223 #+
            67  Z   Na   33.2207   -9.4940 #+
            68  C1b C    21.1865  -18.6919
            69  C1b C    19.9926  -19.3813
            70  C1b C    21.1865  -18.6919
            71  C1b C    19.9926  -19.3813
            72  C1b C    29.7008  -19.6677
            73  C1b C    30.8897  -18.9816
            74  C1b C    29.7008  -19.6677
            75  C1b C    30.8897  -18.9816
            76  C1b C    29.7008  -19.6677
            77  C1b C    30.8897  -18.9816
            78  C1b C    35.6343  -18.9708
            79  C1b C    36.8059  -19.6471
            80  C1b C    35.6595  -17.3119
            81  C1b C    36.8599  -16.6187
            82  C1b C    35.6595  -17.3119
            83  C1b C    36.8599  -16.6187
            84  C1b C    35.6595  -17.3119
            85  C1b C    36.8599  -16.6187
            86  C1b C    39.1898  -12.4769
            87  C1b C    40.4375  -13.1575
            88  C1b C    39.1898  -12.4769
            89  C1b C    40.4375  -13.1575
            90  C1b C    39.1898  -12.4769
            91  C1b C    40.4375  -13.1575
            92  C1b C    39.1898  -12.4769
            93  C1b C    40.4375  -13.1575
BOND        90
            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    7  13 1 #Up
            14   11  14 1 #Up
            15    8  15 1 #Down
            16   10  16 1 #Down
            17   13  17 1
            18   17  18 1
            19   15  19 1
            20   19  20 1
            21   19  21 2
            22   19  22 1
            23   14  23 1
            24    1  23 1 #Up
            25    5  24 1 #Down
            26    4  25 1 #Down
            27    2  26 1 #Down
            28    3  27 1 #Up
            29   16  28 1
            30   28  29 2
            31   24  31 1
            32   31  32 2
            33   31  33 1
            34   31  34 1
            35   27  35 1
            36   25  37 1
            37   37  38 1
            38   38  39 1
            39   37  40 2
            40   39  42 2
            41   48  49 1
            42    9  50 1 #Up
            43   50  51 1
            44   51  52 1
            45   52  53 1
            46   53  54 1 #Down
            47   54  55 1
            48   49  56 2
            49   59  60 1
            50   53  61 1
            51   61  62 1
            52   62  68 1
            53   68  69 1
            54   69  70 1
            55   70  71 1
            56   71  63 1
            57   28  30 1
            58   30  47 1
            59   47  72 1
            60   72  73 1
            61   73  74 1
            62   74  75 1
            63   75  76 1
            64   76  77 1
            65   77  48 1
            66   56  57 1
            67   57  58 1
            68   58  78 1
            69   78  79 1
            70   79  59 1
            71   45  46 1
            72   36  45 1
            73   36  81 1
            74   80  81 1
            75   80  83 1
            76   82  83 1
            77   82  85 1
            78   84  85 1
            79   84  35 1
            80   41  43 1
            81   39  41 1
            82   86  87 1
            83   43  86 1
            84   88  89 1
            85   87  88 1
            86   90  91 1
            87   89  90 1
            88   92  93 1
            89   91  92 1
            90   93  44 1


