# drugs

entry: D01000
name: --- - Bethanechol chloride (JP15/USP) - Urecholine (TN)
formula: C7H17N2O2. Cl
activity: Cholinergic
remark: Therapeutic category: 1231
kcf:
ATOM        12
            1   C1b C    27.1199  -18.7610
            2   N1d N    28.3058  -18.0718 #+
            3   C1c C    25.9342  -18.0718
            4   C1a C    29.4916  -18.7610
            5   C1a C    28.3058  -16.7049
            6   C1a C    28.2651  -19.7366
            7   O7a O    24.7426  -18.7610
            8   C1a C    25.9342  -16.7049
            9   C7a C    23.5626  -18.0718
            10  N1a N    22.3711  -18.7610
            11  O7a O    23.5626  -16.7049
            12  X   Cl   32.3539  -18.4748 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     7   9 1
            9     9  10 1
            10    9  11 2


entry: D01001
name: --- - Ambenonium chloride (JP15) - Mytelase (TN)
formula: C28H42Cl2N4O2. 2Cl
remark: Therapeutic category: 1231
kcf:
ATOM        38
            1   X   Cl   27.0752  -15.2685 #-
            2   X   Cl   19.4424  -20.2555 #-
            3   N1d N    18.0129  -18.3284 #+
            4   C1b C    16.8053  -17.6283
            5   C1b C    19.2205  -17.6342
            6   C1b C    18.0129  -19.7226
            7   C1b C    17.9838  -16.9225
            8   C8y C    15.5977  -18.3284
            9   C1b C    20.4280  -18.3284
            10  C1a C    16.8053  -20.4226
            11  C1a C    19.1798  -16.1991
            12  C8y C    14.3901  -17.6283
            13  C8x C    15.5977  -19.7226
            14  N1b N    21.6414  -17.6342
            15  C8x C    13.1768  -18.3284
            16  X   Cl   14.3901  -16.2341
            17  C8x C    14.3901  -20.4226
            18  C5a C    22.8490  -18.3341
            19  C8x C    13.1768  -19.7226
            20  C5a C    24.0566  -17.6342
            21  O5a O    22.8490  -19.7285
            22  N1b N    25.2642  -18.3341
            23  O5a O    24.0566  -16.2398
            24  C1b C    26.4777  -17.6400
            25  C1b C    27.6853  -18.3341
            26  N1d N    28.8927  -17.6400 #+
            27  C1b C    30.1003  -18.3400
            28  C1b C    28.8927  -16.2458
            29  C1b C    28.9220  -19.1159
            30  C8y C    31.3079  -17.6400
            31  C1a C    30.1003  -15.5457
            32  C1a C    27.6560  -19.8801
            33  C8y C    32.5098  -18.3458
            34  C8x C    31.3022  -16.2515
            35  C8x C    33.7174  -17.6459
            36  X   Cl   32.5038  -19.7402
            37  C8x C    32.5098  -15.5515
            38  C8x C    33.7174  -16.2515
BOND        37
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     7  11 1
            9     8  12 2
            10    8  13 1
            11    9  14 1
            12   12  15 1
            13   12  16 1
            14   13  17 2
            15   14  18 1
            16   15  19 2
            17   18  20 1
            18   18  21 2
            19   20  22 1
            20   20  23 2
            21   22  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   26  28 1
            26   26  29 1
            27   27  30 1
            28   28  31 1
            29   29  32 1
            30   30  33 2
            31   30  34 1
            32   33  35 1
            33   33  36 1
            34   34  37 2
            35   35  38 2
            36   17  19 1
            37   37  38 1


entry: D01002
name: --- - Cyclopentolate hydrochloride (JP15/USP) - Cyclogyl (TN)
formula: C17H25NO3. HCl
activity: Anticholinergic [ophthalmic]
remark: Therapeutic category: 1311
kcf:
ATOM        22
            1   X   Cl   30.6830  -15.5206
            2   C8x C    16.3800  -16.1000
            3   C8x C    16.3800  -17.5000
            4   C8x C    17.5924  -18.2000
            5   C8x C    18.8049  -17.5000
            6   C8y C    18.8049  -16.1000
            7   C8x C    17.5924  -15.4000
            8   C1c C    20.0360  -15.3890
            9   C7a C    21.2412  -16.0847
            10  C1z C    20.0357  -14.0001
            11  C1x C    21.1579  -13.1844
            12  C1x C    20.7288  -11.8651
            13  C1x C    19.3415  -11.8654
            14  C1x C    18.9132  -13.1849
            15  O7a O    22.4235  -15.4019
            16  C1b C    23.6175  -16.0912
            17  O7a O    21.2416  -17.4996
            18  C1b C    24.8054  -15.4052
            19  N1c N    25.9965  -16.0929
            20  C1a C    27.1859  -15.4061
            21  O1a O    18.6357  -14.0001
            22  C1a C    25.9967  -17.4997
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15    9  15 1
            16   15  16 1
            17    9  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   10  21 1
            22   19  22 1


entry: D01003
name: --- - Hexocyclium methyl sulfate - Tral (TN)
formula: C20H33N2O. CH3SO4
kcf:
ATOM        29
            1   C8x C     5.4600  -16.5200
            2   C8x C     5.4600  -17.9200
            3   C8x C     6.6724  -18.6200
            4   C8x C     7.8849  -17.9200
            5   C8y C     7.8849  -16.5200
            6   C8x C     6.6724  -15.8200
            7   C1x C    10.3097  -17.9200
            8   C1y C    10.3097  -16.5200
            9   C1d C     9.0973  -15.8200
            10  C1x C    11.5222  -18.6200
            11  C1x C    12.7346  -17.9200
            12  C1x C    12.7346  -16.5200
            13  C1x C    11.5222  -15.8200
            14  C1b C     9.0973  -14.4200
            15  N1y N    10.3118  -13.7188
            16  O1a O     7.8849  -15.1200
            17  C1x C    11.5083  -14.4098
            18  C1x C    12.7208  -13.7099
            19  N2y N    12.7209  -12.3099 #+
            20  C1x C    11.5244  -11.6190
            21  C1x C    10.3119  -12.3188
            22  C1a C    14.1532  -11.6043
            23  C1a C    14.1620  -13.0208
            24  S4a S    17.7100  -16.2400
            25  O2a O    16.3800  -16.2400
            26  O3c O    17.7100  -17.7100
            27  O3c O    17.7100  -14.7700
            28  O0  O    19.1100  -16.2400 #-
            29  C1a C    15.6800  -15.0500
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     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    9  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
            24   19  22 1
            25   19  23 1
            26   24  25 1
            27   24  26 2
            28   24  27 2
            29   24  28 1
            30   25  29 1


entry: D01004
name: --- - Homatropine hydrobromide (JP15/USP) - Isopto homatropine (TN)
formula: C16H21NO3. HBr
activity: Anticholinergic [ophthalmic]
remark: Therapeutic category: 1311
kcf:
ATOM        21
            1   X   Br   35.9441  -16.6432
            2   C1x C    26.0638  -19.5108
            3   C1x C    26.3919  -18.3391
            4   C1y C    27.2355  -19.2296
            5   C1y C    27.5636  -18.0579
            6   N1y N    26.2982  -16.7456
            7   C1x C    29.1102  -19.2296
            8   C1x C    28.8290  -18.0579
            9   C1y C    30.1413  -19.7920
            10  O7a O    31.2193  -20.6825
            11  C7a C    32.4379  -20.6825
            12  C1c C    33.0472  -19.6045
            13  O7a O    33.0472  -21.8073
            14  C8y C    34.2658  -19.6045
            15  O1a O    32.4379  -18.5734
            16  C8x C    34.9720  -20.8282
            17  C8x C    36.3720  -20.8285
            18  C8x C    37.0722  -19.6162
            19  C8x C    36.3661  -18.3925
            20  C8x C    34.9661  -18.3922
            21  C1a C    25.5491  -15.5614
BOND        22
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14    5   6 1
            15    8   9 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22    6  21 1


entry: D01005
name: --- - Isopropamide iodide (JAN/USP) - Darbid (TN)
formula: C23H33N2O. I
activity: Anticholinergic
remark: Therapeutic category: 2329
kcf:
ATOM        27
            1   C1d C    21.3906  -17.9376
            2   C8y C    20.2472  -18.5970
            3   C8y C    22.5402  -18.6027
            4   C1b C    21.3966  -16.6131
            5   C5a C    21.4549  -20.3822
            6   C8x C    20.2472  -19.9155
            7   C8x C    19.1036  -17.9376
            8   C8x C    22.5342  -19.9155
            9   C8x C    23.6778  -17.9376
            10  C1b C    22.6043  -15.9130
            11  N1a N    22.5285  -21.0532
            12  O5a O    20.2413  -21.0473
            13  C8x C    19.1036  -20.5806
            14  C8x C    17.9602  -18.5970
            15  C8x C    23.6778  -20.5806
            16  C8x C    24.8213  -18.6027
            17  N1d N    22.6043  -14.5186 #+
            18  C8x C    17.9602  -19.9155
            19  C8x C    24.8213  -19.9213
            20  C1c C    23.8120  -13.8244
            21  C1c C    21.3966  -13.8185
            22  C1a C    22.5984  -12.1616
            23  C1a C    25.0255  -14.5186
            24  C1a C    23.8178  -12.4241
            25  C1a C    21.3966  -12.4241
            26  C1a C    20.1888  -14.5186
            27  X   I    28.1819  -17.7567 #-
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    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   14  18 2
            27   16  19 1


entry: D01006
name: --- - Oxyphencyclimine hydrochloride (JAN) - Daricon (TN)
formula: C20H28N2O3. HCl
remark: Therapeutic category: 1249
kcf:
ATOM        26
            1   C1d C    21.5746  -17.7103
            2   C8y C    20.3651  -18.4114
            3   C1y C    21.5746  -16.3139
            4   C7a C    22.7898  -18.4114
            5   O1a O    21.5686  -19.1711
            6   C8x C    19.1613  -17.7103
            7   C8x C    20.3708  -19.8080
            8   C1x C    20.3591  -15.6127
            9   C1x C    22.7841  -15.6127
            10  O7a O    23.9993  -17.7103
            11  O7a O    22.7898  -19.8080
            12  C8x C    17.9520  -18.4114
            13  C8x C    19.1613  -20.5092
            14  C1x C    20.3591  -14.2163
            15  C1x C    22.7841  -14.2163
            16  C1b C    25.2088  -18.4057
            17  C8x C    17.9520  -19.8080
            18  C1x C    21.5746  -13.5209
            19  C2y C    26.4183  -17.7045
            20  N1y N    27.6278  -18.4057
            21  N2x N    26.4183  -16.3081
            22  C1x C    28.8373  -17.7045
            23  C1a C    27.6336  -19.8021
            24  C1x C    27.6278  -15.6070
            25  C1x C    28.8373  -16.3022
            26  X   Cl   32.2203  -17.8447
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 2
            17   14  18 1
            18   16  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   13  17 1
            26   15  18 1
            27   24  25 1


entry: D01007
name: --- - Propiverine hydrochloride (JAN) - Mictonorm (TN) - Bup-4 (TN)
formula: C23H29NO3. HCl
remark: Therapeutic category: 2590
kcf:
ATOM        28
            1   C1d C     0.4483    0.2966
            2   C8y C     1.2552   -0.7241
            3   C8y C    -0.2379   -0.6897
            4   C7a C    -0.3379    0.7414
            5   O2a O     1.1414    0.6966
            6   C8x C     1.2517   -1.5000
            7   C8x C     1.9345   -0.3310
            8   C8x C    -0.2414   -1.4690
            9   C8x C    -0.9103   -0.3034
            10  O7a O    -1.0172    0.3241
            11  O7a O    -0.3552    1.4483
            12  C1b C     1.8724    0.2483
            13  C8x C     1.9345   -1.8966
            14  C8x C     2.6103   -0.7207
            15  C8x C    -0.9103   -1.8586
            16  C8x C    -1.5862   -0.6897
            17  C1y C    -1.8897    0.7379
            18  C1b C     2.6103    0.6966
            19  C8x C     2.6103   -1.5000
            20  C8x C    -1.5862   -1.4690
            21  C1x C    -1.8897    1.5069
            22  C1x C    -2.5517    0.3483
            23  C1a C     3.3414    0.2483
            24  C1x C    -2.5517    1.9000
            25  C1x C    -3.2276    0.7379
            26  N1y N    -3.2276    1.5069
            27  C1a C    -3.8897    1.9000
            28  X   Cl    5.3552   -0.1759
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   14  19 1
            28   16  20 2
            29   25  26 1


entry: D01008
name: --- - Apraclonidine hydrochloride (JAN/USP) - Iopidine (TN)
formula: C9H10Cl2N4. HCl
activity: Adrenergic [alpha2-agonist]
remark: Therapeutic category: 1319
kcf:
ATOM        16
            1   C8y C    19.4108  -17.3586
            2   C8y C    19.4108  -18.7566
            3   C8y C    18.2001  -16.6569
            4   N1b N    20.6215  -16.6569
            5   C8x C    18.2001  -19.4584
            6   X   Cl   20.6215  -19.4584
            7   C8x C    16.9835  -17.3586
            8   X   Cl   18.2001  -15.2590
            9   C2y C    21.8322  -17.3646
            10  C8y C    16.9835  -18.7566
            11  N1x N    22.9668  -16.5399
            12  N2x N    22.2649  -18.6923
            13  N1a N    15.7730  -19.4584
            14  C1x C    24.1015  -17.3646
            15  C1x C    23.6629  -18.6923
            16  X   Cl   26.6457  -17.7974
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7  10 2
            16   14  15 1


entry: D01010
name: --- - Levothyroxine sodium (JP15/USP) - Synthroid (TN) - Levoxyl (TN) - Levothroid (TN)
formula: C15H10I4NO4. Na. xH2O
activity: Thyroid hormone
remark: Therapeutic category: 2431
kcf:
ATOM        26
            1   C8y C    28.4332  -19.6165
            2   O2a O    27.2285  -18.9148
            3   C8x C    28.4449  -21.0082
            4   C8x C    29.6494  -18.8914
            5   C8y C    26.0357  -18.2073
            6   C8y C    29.6611  -21.6865
            7   C8y C    30.8657  -19.5697
            8   C8y C    24.8253  -18.9090
            9   C8y C    26.0357  -16.7980
            10  C8y C    30.8774  -20.9731
            11  X   I    29.6787  -23.0782
            12  X   I    32.0645  -18.8505
            13  C8x C    23.6208  -18.2073
            14  X   I    24.8370  -20.3239
            15  C8x C    24.8253  -16.0905
            16  X   I    27.2462  -16.0846
            17  O1a O    32.0996  -21.6514
            18  C8y C    23.6208  -16.7980
            19  C1b C    22.4221  -16.0846
            20  C1c C    21.2234  -16.7863
            21  C6a C    20.0246  -16.0788
            22  N1a N    21.2351  -18.2014
            23  O6a O    20.0304  -14.6696
            24  O0  O    18.8200  -16.7805 #-
            25  O0  O    36.2757  -20.2436
            26  Z   Na   15.7495  -16.8712 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2


entry: D01011
name: --- - Liothyronine sodium (JP15/USAN) - Cytomel (TN)
formula: C15H11I3NO4. Na
activity: Thyroid hormone
remark: Therapeutic category: 2431
kcf:
ATOM        24
            1   C8y C    22.6938  -17.3834
            2   O2a O    23.9120  -18.0919
            3   C8y C    21.4993  -18.0919
            4   C8y C    22.6938  -15.9897
            5   C8y C    25.1241  -18.7889
            6   C8x C    20.2754  -17.3834
            7   X   I    21.4993  -19.4857
            8   C8x C    21.4993  -15.2870
            9   X   I    23.9120  -15.2870
            10  C8x C    26.3421  -18.0919
            11  C8x C    25.1241  -20.1884
            12  C8y C    20.2754  -15.9897
            13  C8y C    27.5543  -18.7889
            14  C8x C    26.3421  -20.8911
            15  C1b C    19.0632  -15.2870
            16  C8y C    27.5543  -20.1884
            17  X   I    28.7605  -18.0919
            18  C1c C    17.8453  -15.9897
            19  O1a O    28.7605  -20.8911
            20  C6a C    16.6331  -15.2870
            21  N1a N    17.8453  -17.3834
            22  O6a O    16.6331  -13.8875
            23  O0  O    15.4149  -15.9897 #-
            24  Z   Na   13.6172  -13.9050 #+
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 2
            22   20  23 1
            23    8  12 1
            24   14  16 2


entry: D01013
name: --- - Diatrizoate sodium (USP) - Urovist sodium (TN)
formula: C11H8I3N2O4. Na
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7214
kcf:
ATOM        21
            1   C8y C    16.0414  -14.3326
            2   C8y C    16.0414  -12.9324
            3   C8y C    17.2550  -15.0327
            4   N1b N    14.8279  -15.0327
            5   C8y C    17.2550  -12.2324
            6   X   I    14.8220  -12.2265
            7   C8y C    18.4685  -14.3385
            8   X   I    17.2490  -16.4329
            9   C5a C    13.6143  -14.3443
            10  C8y C    18.4685  -12.9383
            11  C6a C    17.2550  -10.8322
            12  N1b N    19.6821  -15.0270
            13  C1a C    12.4125  -15.0386
            14  O5a O    13.6085  -12.9383
            15  X   I    19.6821  -12.2208
            16  O6a O    16.0414  -10.1321
            17  O0  O    18.4685  -10.1321 #-
            18  C5a C    20.8896  -14.3269
            19  C1a C    22.0973  -15.0210
            20  O5a O    20.8839  -12.9266
            21  Z   Na   20.6499  -10.0799 #+
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2


entry: D01015
name: --- - Sodium iopodate (JAN) - Ipodate sodium (USP) - Oragrafin sodium (TN)
formula: C12H12I3N2O2. Na
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7219
kcf:
ATOM        20
            1   C8y C     8.9600  -16.7300
            2   C8y C     8.9600  -18.1300
            3   C8y C    10.1724  -18.8300
            4   C8y C    11.3849  -18.1300
            5   C8y C    11.3849  -16.7300
            6   C8x C    10.1724  -16.0300
            7   X   I     7.7476  -16.0300
            8   X   I    12.6160  -16.0190
            9   X   I    10.1724  -20.2298
            10  N2b N    12.6160  -18.8410
            11  C2b C    13.8212  -18.1453
            12  N1c N    15.0035  -18.8281
            13  C1a C    16.1975  -18.1388
            14  C1a C    15.0035  -20.2298
            15  C1b C     7.7476  -18.8300
            16  C1b C     6.5521  -18.1396
            17  C6a C     5.3647  -18.8251
            18  O0  O     4.1735  -18.1371 #-
            19  O6a O     5.3645  -20.2298
            20  Z   Na    1.7500  -18.0600 #+
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2


entry: D01016
name: --- - Potassium iodide (JP15/USP) - Thyroblock (TN)
formula: K. I
activity: Antifungal; Expectorant; Supplement [iodine]
remark: Same as: C08219 Therapeutic category: 3221
comment:
Component of Compound iodine glycerin [DR:D04412], Dental iodine glycerin [DR:D04880], Elemenmic (TN), Iodine tincture [DR:D04723]

kcf:
ATOM        2
            1   Z   K    22.5297  -16.1700 #+
            2   X   I    23.9503  -16.1700 #-
BOND        0


entry: D01017
name: --- - Dipivefrin hydrochloride (JAN/USP) - Propine (TN)
formula: C19H29NO5. HCl
activity: Antiglaucoma agent
remark: Therapeutic category: 1311
kcf:
ATOM        26
            1   C8y C    20.2244  -17.0509
            2   C8y C    21.4375  -16.3510
            3   C8x C    20.2244  -18.4447
            4   O7a O    19.0171  -16.3510
            5   C8x C    22.6389  -17.0509
            6   O7a O    21.4375  -14.9571
            7   C8y C    21.4375  -19.1446
            8   C7a C    17.8098  -17.0509
            9   C8x C    22.6389  -18.4447
            10  C7a C    22.6505  -14.2630
            11  C1c C    21.4375  -20.5387
            12  C1d C    16.6025  -16.3510
            13  O7a O    17.8098  -18.4447
            14  C1d C    23.8578  -14.9628
            15  O7a O    22.6505  -12.8632
            16  C1b C    22.6505  -21.2326
            17  O1a O    20.2302  -21.2386
            18  C1a C    15.3892  -17.0451
            19  C1a C    16.5616  -15.0796
            20  C1a C    16.5616  -18.2466
            21  C1a C    25.1002  -14.2339
            22  C1a C    23.9045  -16.1351
            23  C1a C    23.8988  -13.1665
            24  N1b N    23.8578  -20.5327
            25  C1a C    25.0651  -21.2326
            26  X   Cl   28.1389  -17.3949
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 1
            23   16  24 1
            24   24  25 1
            25    7   9 2


entry: D01018
name: --- - Mephentermine sulfate - Wyamine sulfate (TN)
formula: (C11H17N)2. H2SO4
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 2160
kcf:
ATOM        29
            1   C8y C    24.2258  -18.7833
            2   C1b C    23.0238  -18.0949
            3   C8x C    24.2258  -20.1719
            4   C8x C    25.4275  -18.0949
            5   C1d C    21.8221  -18.7833
            6   C8x C    25.4275  -20.8720
            7   C8x C    26.6295  -18.7833
            8   N1b N    20.6203  -18.0949
            9   C1a C    21.8221  -20.1719
            10  C1a C    21.8454  -17.2430
            11  C8x C    26.6295  -20.1719
            12  C1a C    19.4183  -18.7833
            13  S4a S    31.9853  -19.2325
            14  O1d O    33.3331  -19.2383
            15  O1d O    30.6959  -19.2266
            16  O3c O    31.9736  -17.6807
            17  O3c O    31.9853  -20.6445
            18  C8y C    24.2258  -18.7833
            19  C1b C    23.0238  -18.0949
            20  C1d C    21.8221  -18.7833
            21  N1b N    20.6203  -18.0949
            22  C1a C    19.4183  -18.7833
            23  C1a C    21.8221  -20.1719
            24  C1a C    21.8454  -17.2430
            25  C8x C    24.2258  -20.1719
            26  C8x C    25.4275  -20.8720
            27  C8x C    26.6295  -20.1719
            28  C8x C    26.6295  -18.7833
            29  C8x C    25.4275  -18.0949
BOND        28
            1    13  14 1
            2    13  15 1
            3    13  16 2
            4    13  17 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 1
            9     3   6 1
            10    4   7 2
            11    5   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 2
            15    8  12 1
            16    7  11 1
            17   18  19 1
            18   18  25 2
            19   18  29 1
            20   19  20 1
            21   25  26 1
            22   29  28 2
            23   20  21 1
            24   20  23 1
            25   20  24 1
            26   26  27 2
            27   21  22 1
            28   28  27 1


entry: D01019
name: --- - Metaraminol bitartrate (JAN/USP) - Aramine (TN)
formula: C9H13NO2. C4H6O6
activity: Adrenergic
remark: Therapeutic category: 2119
kcf:
ATOM        22
            1   C8y C    21.4906  -19.3607
            2   C8x C    20.2832  -18.6667
            3   C8x C    21.4906  -20.7665
            4   C1c C    22.7037  -18.6667
            5   C8y C    19.0642  -19.3607
            6   C8x C    20.2832  -21.4722
            7   C1c C    22.7037  -17.2611
            8   O1a O    23.9168  -19.3607
            9   C8x C    19.0642  -20.7665
            10  O1a O    17.8509  -18.6667
            11  C1a C    21.4906  -16.5553
            12  N1a N    23.9168  -16.5553
            13  C1c C    29.8719  -19.3374
            14  C1c C    31.0793  -18.6434
            15  C6a C    28.6588  -18.6491
            16  O1a O    29.8719  -20.7372
            17  C6a C    32.2925  -19.3316
            18  O1a O    31.0735  -17.2378
            19  O6a O    27.4514  -19.3433
            20  O6a O    28.6588  -17.2495
            21  O6a O    33.5057  -18.6317
            22  O6a O    32.2983  -20.7315
BOND        21
            1     1   2 2
            2     1   3 1
            3     4   1 1 #Down
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    6   9 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   17  22 2


entry: D01020
name: --- - Methoxamine hydrochloride (JAN) - Vasoxyl (TN)
formula: C11H17NO3. HCl
remark: Therapeutic category: 2160
kcf:
ATOM        16
            1   C8y C    23.9495  -19.4066
            2   C8y C    25.1783  -20.0854
            3   C1c C    23.9495  -18.0138
            4   C8x C    22.8315  -20.1382
            5   C8x C    25.2134  -21.4841
            6   O2a O    26.3722  -19.4126
            7   C1c C    25.1666  -17.3175
            8   O1a O    22.7441  -17.3116
            9   C8y C    22.7907  -21.5427
            10  C8x C    24.0138  -22.2098
            11  C1a C    27.5893  -20.1148
            12  C1a C    26.3779  -18.0198
            13  N1a N    25.1666  -15.9131
            14  O2a O    21.5268  -22.2098
            15  C1a C    20.3096  -21.5133
            16  X   Cl   31.1063  -20.0445
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    9  14 1
            14   14  15 1
            15    9  10 2


entry: D01021
name: --- - Naphazoline nitrate (JP15) - Privine (TN)
formula: C14H14N2. HNO3
remark: Therapeutic category: 1316 1324
kcf:
ATOM        20
            1   C8y C    20.8182  -20.3949
            2   C8y C    22.0335  -19.6971
            3   C8y C    20.8125  -21.7961
            4   C8x C    19.6146  -19.6971
            5   C1b C    22.0396  -18.3016
            6   C8x C    23.2431  -20.4065
            7   C8x C    22.0220  -22.4939
            8   C8x C    19.6146  -22.4939
            9   C8x C    18.3993  -20.3949
            10  C2y C    23.3247  -17.6095
            11  C8x C    23.2372  -21.8078
            12  C8x C    18.3993  -21.7961
            13  N2x N    23.4817  -16.2258
            14  N1x N    24.6039  -18.1852
            15  C1x C    24.8481  -15.9408
            16  C1x C    25.5459  -17.1560
            17  N2b N    28.2960  -21.0565 #+
            18  O3a O    28.2901  -19.6590
            19  O0  O    29.6466  -21.4190 #-
            20  O1b O    26.9395  -21.4190
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 2
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    9  12 1
            18   15  16 1
            19   17  18 2
            20   17  19 1
            21   17  20 1


entry: D01022
name: --- - Oxymetazoline hydrochloride (JAN/USP) - Afrazine (TN) - Afrin (TN)
formula: C16H24N2O. HCl
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 1324
kcf:
ATOM        20
            1   C8y C    23.3742  -17.6409
            2   C8y C    22.1478  -18.3417
            3   C8y C    23.3800  -16.2334
            4   C1b C    24.5946  -18.3534
            5   C8y C    20.9389  -17.6350
            6   C1a C    22.1478  -19.7550
            7   C8x C    22.1594  -15.5209
            8   C1a C    24.6063  -15.5326
            9   C2y C    25.8211  -17.6467
            10  C8y C    20.9389  -16.2217
            11  O1a O    19.7126  -18.3417
            12  N1x N    27.1116  -18.2365
            13  N2x N    25.9788  -16.2510
            14  C1d C    19.7183  -15.5151
            15  C1x C    28.0636  -17.1853
            16  C1x C    27.3628  -15.9590
            17  C1a C    18.5738  -14.8027
            18  C1a C    19.0058  -16.6481
            19  C1a C    20.3666  -14.3764
            20  X   Cl   30.3193  -17.3720
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19    7  10 2
            20   15  16 1


entry: D01023
name: --- - Tetrahydrozoline hydrochloride (JAN/USP) - Tyzine (TN)
formula: C13H16N2. HCl
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 1324 1329
comment: Component of Cor tyzine (TN)
kcf:
ATOM        16
            1   C1y C    24.5688  -17.5407
            2   C8y C    23.3528  -16.8308
            3   C2y C    24.5629  -18.9370
            4   C1x C    25.7789  -16.8367
            5   C8y C    23.3585  -15.4287
            6   C8x C    22.1484  -17.5349
            7   N1x N    25.6974  -19.7574
            8   N2x N    23.4167  -19.7574
            9   C1x C    25.7846  -15.4404
            10  C1x C    24.5804  -14.7422
            11  C8x C    22.1484  -14.7364
            12  C8x C    20.9381  -16.8308
            13  C1x C    25.2554  -21.0898
            14  C1x C    23.8531  -21.0898
            15  C8x C    20.9381  -15.4287
            16  X   Cl   28.9032  -18.0178
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15    9  10 1
            16   12  15 1
            17   13  14 1


entry: D01024
name: --- - Tamsulosin hydrochloride (JP15/USAN) - Flomax (TN) - Harnal (TN)
formula: C20H28N2O5S. HCl
activity: Benign prostatic hyperplasia therapy agent
remark: Therapeutic category: 2590
kcf:
ATOM        29
            1   X   Cl   37.1126  -18.1655
            2   C8y C    23.2273  -16.7222
            3   C1b C    24.4390  -17.4218
            4   C1c C    25.6508  -16.7222
            5   N1b N    26.8625  -17.4218
            6   C1b C    28.0742  -16.7222
            7   C1b C    29.2860  -17.4218
            8   O2a O    30.4976  -16.7222
            9   C8y C    31.7093  -17.4218
            10  C8x C    32.9211  -16.7222
            11  C8x C    23.2273  -15.3230
            12  C8y C    22.0157  -14.6235
            13  C8y C    20.8039  -15.3230
            14  C8x C    20.8039  -16.7222
            15  C8x C    22.0157  -17.4218
            16  C1a C    25.6508  -15.3232
            17  C8y C    31.7093  -18.8210
            18  C8x C    32.9211  -19.5206
            19  C8x C    34.1328  -18.8210
            20  C8x C    34.1328  -17.4218
            21  O2a O    30.4849  -19.5280
            22  O2a O    19.5735  -14.6125
            23  C1a C    18.3690  -15.3078
            24  S4a S    22.0157  -13.2245
            25  O3c O    20.6165  -13.2245
            26  N1a N    22.0157  -11.8245
            27  O3c O    23.4157  -13.2245
            28  C1b C    29.2662  -18.7825
            29  C1a C    28.0412  -19.4489
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     2  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14    2  15 1
            15    4  16 1 #Up
            16    9  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  10 2
            21   17  21 1
            22   13  22 1
            23   22  23 1
            24   12  24 1
            25   24  25 2
            26   24  26 1
            27   24  27 2
            28   21  28 1
            29   28  29 1


entry: D01025
name: --- - Levobunolol hydrochloride (JAN/USP) - Betagan (TN)
formula: C17H26NO3. Cl
activity: Anti-adrenergic [beta-receptor]
remark: Same as: C08228 Therapeutic category: 1319
kcf:
ATOM        22
            1   C8y C    20.6673  -19.3809
            2   C8y C    19.4489  -18.6814
            3   C8y C    21.8797  -18.6814
            4   C1x C    20.6673  -20.7800
            5   C8x C    19.4489  -17.2766
            6   C5x C    18.2306  -19.3809
            7   C8x C    21.8797  -17.2766
            8   O2a O    23.0924  -19.3750
            9   C1x C    19.4546  -21.4912
            10  C8x C    20.6673  -16.5769
            11  C1x C    18.2362  -20.7858
            12  O5x O    17.0179  -18.6872
            13  C1b C    24.2989  -18.6814
            14  C1c C    25.5173  -19.3750
            15  C1b C    26.7300  -18.6757
            16  O1a O    25.5173  -20.7800
            17  N1b N    27.9484  -19.3750 #+
            18  C1d C    29.1609  -18.6757
            19  C1a C    30.4010  -19.3924
            20  C1a C    29.1618  -17.2903
            21  C1a C    30.3890  -17.9672
            22  X   Cl   34.3958  -18.9204 #-
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1


entry: D01026
name: --- - Sotalol hydrochloride (JAN/USP) - Betapace (TN)
formula: C12H20N2O3S. HCl
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2129
kcf:
ATOM        19
            1   C8y C    20.3000  -16.1700
            2   C1c C    21.4900  -16.8700
            3   C8x C    20.3000  -14.7700
            4   C8x C    19.0400  -16.8700
            5   C1b C    22.6800  -16.1700
            6   O1a O    21.4900  -18.2700
            7   C8x C    19.0400  -14.0700
            8   C8x C    17.8500  -16.1700
            9   N1b N    23.9400  -16.8700
            10  C8y C    17.8500  -14.7700
            11  C1c C    25.1300  -16.1700
            12  N1b N    16.6600  -14.0700
            13  C1a C    26.3900  -16.8700
            14  C1a C    25.1300  -14.7700
            15  S4a S    15.4000  -14.7700
            16  C1a C    14.2100  -14.0700
            17  O3c O    16.6600  -15.4700
            18  O3c O    14.3500  -15.4700
            19  X   Cl   30.0300  -16.9400
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    8  10 2


entry: D01028
name: --- - Ticlopidine hydrochloride (JP15/USAN) - Ticlid (TN)
formula: C14H14ClNS. HCl
activity: Inhibitor [platelet]
remark: Therapeutic category: 3399
kcf:
ATOM        18
            1   C8x C    10.2900   -8.6800
            2   C8x C    10.2900  -10.0800
            3   C8x C    11.5024  -10.7800
            4   C8y C    12.7149  -10.0800
            5   C8y C    12.7149   -8.6800
            6   C8x C    11.5024   -7.9800
            7   C1b C    13.9273  -10.7800
            8   N1y N    15.1397  -10.0800
            9   C1x C    15.1397   -8.6800
            10  X   Cl   13.9273   -7.9800
            11  C1x C    16.3522  -10.7800
            12  C8y C    17.5646  -10.0800
            13  C8y C    17.5646   -8.6800
            14  C1x C    16.3522   -7.9800
            15  C8x C    18.8961  -10.5126
            16  C8x C    19.7190   -9.3800
            17  S2x S    18.8961   -8.2474
            18  X   Cl   22.1200   -9.4500
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1


entry: D01029
name: --- - Tirofiban hydrochloride (USAN) - Aggrastat (TN)
formula: C22H36N2O5S. HCl. H2O
activity: Treatment of unstable angina
remark: Therapeutic category: 3399
kcf:
ATOM        32
            1   C8y C    20.3341  -17.4804
            2   C1b C    19.1266  -16.7827
            3   C8x C    20.3273  -18.8690
            4   C8x C    21.5348  -16.7759
            5   C1c C    17.9257  -17.4804
            6   C8x C    21.5348  -19.5666
            7   C8x C    22.7357  -17.4737
            8   N1b N    17.9257  -18.8690
            9   C6a C    16.7116  -16.7827
            10  C8y C    22.7357  -18.8690
            11  S4a S    16.7853  -19.6405
            12  O6a O    15.5041  -17.4804
            13  O6a O    16.7116  -15.3873
            14  O2a O    23.9430  -19.5666
            15  C1b C    15.5041  -18.8690
            16  O3c O    17.9794  -20.5125
            17  O3c O    15.6517  -20.5058
            18  C1b C    25.1573  -18.8690
            19  C1b C    14.3034  -19.5734
            20  C1b C    26.3580  -19.5666
            21  C1b C    13.0960  -18.8690
            22  C1b C    27.5655  -18.8690
            23  C1a C    11.8884  -19.5734
            24  C1b C    28.7731  -19.5666
            25  C1y C    29.9738  -18.8690
            26  C1x C    31.1746  -19.5666
            27  C1x C    29.9671  -17.4737
            28  C1x C    32.3821  -18.8690
            29  C1x C    31.1746  -16.7759
            30  N1x N    32.3821  -17.4737
            31  X   Cl   28.6047  -21.4468
            32  O0  O    32.4098  -21.3266
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1 #Down
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31   29  30 1


entry: D01031
name: --- - Helenien (JAN) - Xantofyl palmitate - Adaptinol (TN)
formula: C72H116O4
remark: Same as: C08597 Therapeutic category: 1319
kcf:
ATOM        76
            1   C1y C    42.6436  -15.2646
            2   C1z C    43.8368  -15.9605
            3   C2y C    42.6436  -13.8906
            4   C2b C    41.4416  -15.9786
            5   C1x C    45.0207  -15.2735
            6   C1a C    44.5146  -17.1536
            7   C1a C    43.1317  -17.1536
            8   C2x C    43.8368  -13.2039
            9   C1a C    41.4416  -13.2039
            10  C2b C    40.2577  -15.2735
            11  C1y C    45.0299  -13.8906
            12  C2c C    39.0645  -15.9605
            13  O7a O    46.2139  -13.1947
            14  C2b C    37.8717  -15.2646
            15  C1a C    39.0645  -17.3342
            16  C7a C    46.1958  -11.8210
            17  C2b C    36.6786  -15.9513
            18  C1b C    44.8051  -11.1340
            19  O7a O    47.3889  -11.1248
            20  C2b C    35.4946  -15.2646
            21  C1b C    43.4654  -11.8210
            22  C2c C    34.2923  -15.9513
            23  C1a C    41.9368  -11.1340
            24  C2b C    33.1084  -15.2646
            25  C1a C    34.2835  -17.3342
            26  C2b C    31.9153  -15.9333
            27  C2b C    30.7132  -15.2465
            28  C2b C    29.5201  -15.9333
            29  C2c C    28.3361  -15.2465
            30  C2b C    27.1431  -15.9333
            31  C1a C    28.3361  -13.8636
            32  C2b C    25.9502  -15.2373
            33  C2b C    24.7571  -15.9243
            34  C2c C    23.5639  -15.2285
            35  C2b C    22.3711  -15.9151
            36  C1a C    23.6148  -13.8455
            37  C2b C    21.1869  -15.2192
            38  C2y C    19.9941  -15.9062
            39  C1z C    18.8098  -15.2192
            40  C2y C    19.9941  -17.2891
            41  C1x C    17.6078  -15.9062
            42  C1a C    18.1050  -14.0083
            43  C1a C    19.4787  -14.0083
            44  C1x C    18.8098  -17.9758
            45  C1a C    21.1869  -17.9758
            46  C1y C    17.6078  -17.2891
            47  O7a O    16.4147  -17.9670
            48  C7a C    16.4058  -19.3498
            49  C1b C    17.6678  -20.0365
            50  O7a O    15.2126  -20.0276
            51  C1b C    18.8606  -19.3587
            52  C1a C    20.6047  -20.0365
            53  C1b C    17.6678  -20.0365
            54  C1b C    18.8606  -19.3587
            55  C1b C    17.6678  -20.0365
            56  C1b C    18.8606  -19.3587
            57  C1b C    17.6678  -20.0365
            58  C1b C    18.8606  -19.3587
            59  C1b C    17.6678  -20.0365
            60  C1b C    18.8606  -19.3587
            61  C1b C    17.6678  -20.0365
            62  C1b C    18.8606  -19.3587
            63  C1b C    17.6678  -20.0365
            64  C1b C    18.8606  -19.3587
            65  C1b C    44.8051  -11.1340
            66  C1b C    43.4654  -11.8210
            67  C1b C    44.8051  -11.1340
            68  C1b C    43.4654  -11.8210
            69  C1b C    44.8051  -11.1340
            70  C1b C    43.4654  -11.8210
            71  C1b C    44.8051  -11.1340
            72  C1b C    43.4654  -11.8210
            73  C1b C    44.8051  -11.1340
            74  C1b C    43.4654  -11.8210
            75  C1b C    44.8051  -11.1340
            76  C1b C    43.4654  -11.8210
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  19 2
            18   17  20 2
            19   20  22 1
            20   22  24 2
            21   22  25 1
            22   24  26 1
            23   26  27 2
            24   27  28 1
            25   28  29 2
            26   29  30 1
            27   29  31 1
            28   30  32 2
            29   32  33 1
            30   33  34 2
            31   34  35 1
            32   34  36 1
            33   35  37 2
            34   37  38 1
            35   38  39 1
            36   38  40 2
            37   39  41 1
            38   39  42 1
            39   39  43 1
            40   40  44 1
            41   40  45 1
            42   41  46 1
            43   46  47 1 #Up
            44   47  48 1
            45   48  50 2
            46    8  11 1
            47   44  46 1
            48   48  49 1
            49   49  51 1
            50   51  53 1
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   57  58 1
            56   58  59 1
            57   59  60 1
            58   60  61 1
            59   61  62 1
            60   62  63 1
            61   63  64 1
            62   64  52 1
            63   16  18 1
            64   18  21 1
            65   21  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   75  76 1
            77   76  23 1


entry: D01034
name: --- - Trioxsalen (USP) - Trioxysalen (JAN) - Trisoralen (TN)
formula: C14H12O3
activity: Pigmentation agent
remark: Same as: C09314 Therapeutic category: 2699
kcf:
ATOM        17
            1   C8y C     7.7000  -13.4400
            2   C8y C     7.7000  -14.8400
            3   O7x O     8.9124  -15.5400
            4   C8y C    10.1249  -14.8400
            5   C8x C    10.1249  -13.4400
            6   C8y C     8.9124  -12.7400
            7   C8x C     6.4876  -12.7400
            8   C8y C     5.2751  -13.4400
            9   C8y C     5.2751  -14.8400
            10  C8y C     6.4876  -15.5400
            11  C8x C     3.9436  -13.0074
            12  C8y C     3.1207  -14.1400
            13  O2x O     3.9436  -15.2726
            14  C1a C     1.7500  -14.1400
            15  C1a C     6.4876  -16.9398
            16  O7x O    11.3560  -15.5510
            17  C1a C     8.9124  -11.3402
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   10  15 1
            18    4  16 2
            19    6  17 1


entry: D01035
name: --- - Cepharanthine (JAN) - Cepharanthine (TN)
formula: C37H38N2O6
remark: Same as: C09391 Therapeutic category: 2900
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C1x C    26.4600  -10.3600
            2   N1y N    26.4600  -11.7600
            3   C1y C    27.6500  -12.4600
            4   C8y C    28.9100  -11.7600
            5   C8y C    28.9100  -10.3600
            6   C1x C    27.6500   -9.6600
            7   C8y C    30.1000  -12.4600
            8   C8y C    31.2900  -11.7600
            9   C8y C    31.2900  -10.3600
            10  C8x C    30.1000   -9.6600
            11  O2x O    32.6200  -12.1800
            12  C1x C    33.4600  -11.0600
            13  O2x O    32.6200   -9.9400
            14  O2x O    30.1000  -15.9600
            15  C8y C    31.2900  -16.6600
            16  C8x C    31.2900  -18.0600
            17  C8y C    32.5500  -18.7600
            18  C8y C    33.7400  -18.0600
            19  C8x C    33.7400  -16.6600
            20  C8y C    32.5500  -15.9600
            21  C1x C    27.6500  -13.8600
            22  C1a C    25.2700  -12.4600
            23  C8y C    26.4600  -14.5600
            24  C8x C    25.2700  -13.8600
            25  C8x C    24.0100  -14.5600
            26  C8y C    24.0100  -15.9600
            27  C8x C    25.2000  -16.6600
            28  C8x C    26.4600  -15.9600
            29  O2x O    22.8200  -16.6600
            30  C8y C    22.8200  -18.0600
            31  C8y C    21.6300  -18.7600
            32  C8x C    21.6300  -20.1600
            33  C8x C    22.8200  -20.8600
            34  C8y C    24.0100  -20.1600
            35  C8x C    24.0100  -18.7600
            36  O2a O    20.4400  -18.0600
            37  C1a C    19.2500  -18.7600
            38  C1y C    32.5500  -20.1600
            39  C1x C    28.4424  -21.2800
            40  O2a O    32.5672  -14.5601
            41  C1a C    33.7751  -13.8824
            42  N1y N    33.7624  -20.8600
            43  C1x C    34.9749  -20.1600
            44  C1x C    34.9749  -18.7600
            45  C1a C    33.7624  -22.2598
BOND        52
            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 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    7  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    3  21 1
            25    2  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   30  35 1
            41   31  36 1
            42   36  37 1
            43   34  39 1
            44   20  40 1
            45   40  41 1
            46   38  42 1
            47   42  43 1
            48   43  44 1
            49   44  18 1
            50   42  45 1
            51   39  38 1
            52   38  17 1


entry: D01036
name: --- - Noscapine (JP15/USP) - Noscapine (TN)
formula: C22H23NO7
activity: Antitussive
remark: Same as: C09592 Therapeutic category: 2222
comment:
Isoquinoline Alkaloids: Phthalideisoquinoline Component of Asthma (TN), Asthpyllin (TN), Sekiel (TN)

kcf:
ATOM        30
            1   C1y C    26.8283  -16.1596
            2   C8y C    25.8983  -17.2080
            3   C1y C    26.7758  -14.7697
            4   O7x O    28.1172  -16.7179
            5   C8y C    26.6059  -18.4199
            6   C8x C    24.5020  -17.2133
            7   C8y C    25.5646  -14.0593
            8   N1y N    27.9930  -14.0709
            9   C7x C    27.9765  -18.1191
            10  C8y C    25.9243  -19.6962
            11  C8x C    23.8113  -18.4381
            12  C8y C    25.5704  -12.6616
            13  C8y C    24.3649  -14.7638
            14  C1x C    27.9987  -12.6675
            15  C1a C    29.1984  -14.7697
            16  C8y C    24.5211  -19.6422
            17  O2a O    26.6282  -20.8202
            18  C8x C    24.3649  -11.9628
            19  C1x C    26.7875  -11.9687
            20  C8y C    23.1537  -14.0593
            21  O2a O    23.8293  -20.8541
            22  C1a C    25.9344  -22.0403
            23  C8y C    23.1537  -12.6559
            24  O2x O    21.8144  -14.4903
            25  O2x O    21.8201  -12.2190
            26  C1x C    20.9933  -13.3547
            27  C1a C    24.5322  -22.0572
            28  O7x O    29.0171  -19.0456
            29  O2a O    24.3678  -16.1571
            30  C1a C    23.1627  -16.8562
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12   10  16 2
            13   10  17 1
            14   12  18 1
            15   12  19 1
            16   13  20 2
            17   16  21 1
            18   17  22 1
            19   18  23 2
            20   20  24 1
            21   23  25 1
            22   24  26 1
            23    5   9 1
            24   11  16 1
            25   14  19 1
            26   20  23 1
            27   25  26 1
            28   21  27 1
            29    1   2 1
            30    9  28 2
            31    1   3 1
            32   13  29 1
            33    1   4 1
            34   29  30 1


entry: D01038
name: --- - Hesperidin (JAN)
formula: C28H34O15
remark: Same as: C09755
kcf:
ATOM        43
            1   C1y C    12.5300  -10.2200
            2   C1y C    12.5300  -11.6200
            3   C1y C    13.7424  -12.3200
            4   C1y C    14.9549  -11.6200
            5   C1y C    14.9549  -10.2200
            6   O2x O    13.7424   -9.5200
            7   O1a O    16.1673  -12.3200
            8   C8x C    17.3797  -11.6200
            9   C8y C    17.3797  -10.2200
            10  O2a O    16.1673   -9.5200
            11  C8y C    18.5922  -12.3200
            12  C8y C    19.8046  -11.6200
            13  C8y C    19.8046  -10.2200
            14  C8x C    18.5922   -9.5200
            15  C5x C    21.0170  -12.3200
            16  C1x C    22.2295  -11.6200
            17  C1y C    22.2295  -10.2200
            18  O2x O    21.0170   -9.5200
            19  O5x O    21.0170  -13.7199
            20  O1a O    18.5922  -13.7197
            21  C1b C    11.3176   -9.5200
            22  C8y C    23.4646   -9.5066
            23  O1a O    11.3176  -12.3200
            24  O1a O    13.7424  -13.7198
            25  O2a O    10.1221  -10.2104
            26  C1y C     8.9347   -9.5249
            27  O2x O     8.9346   -8.1202
            28  C1y C     7.7221   -7.4203
            29  C1y C     6.5097   -8.1204
            30  C1y C     6.5099   -9.5251
            31  C1y C     7.7224  -10.2250
            32  C8x C    24.6719  -10.2034
            33  C8x C    25.8842   -9.5032
            34  C8y C    25.8840   -8.1032
            35  C8y C    24.6767   -7.4064
            36  C8x C    23.4644   -8.1066
            37  O1a O    24.6768   -6.0204
            38  O2a O    27.1009   -7.4003
            39  C1a C    28.3137   -8.1002
            40  O1a O     5.2998  -10.2239
            41  O1a O     7.7224  -11.6198
            42  C1a C     7.7220   -6.0202
            43  O1a O     5.2972   -7.4206
BOND        47
            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     8   9 1
            8     9  10 1
            9     5  10 1 #Up
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 2
            21   11  20 1
            22    1  21 1 #Up
            23   17  22 1 #Down
            24    4   7 1 #Down
            25    2  23 1 #Down
            26    3  24 1 #Up
            27   21  25 1
            28   26  25 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   22  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   22  36 1
            41   35  37 1
            42   34  38 1
            43   38  39 1
            44   30  40 1 #Down
            45   31  41 1 #Down
            46   28  42 1 #Down
            47   29  43 1 #Up


entry: D01042
name: --- - Fipronil (JAN)
formula: C12H4Cl2F6N4OS
kcf:
ATOM        26
            1   C8y C    33.5433  -14.0903
            2   C8y C    33.9769  -15.4215
            3   N5x N    32.8398  -16.2434
            4   N4y N    31.7027  -15.4215
            5   C8y C    32.1432  -14.0903
            6   C8x C    28.0687  -16.1196
            7   C8y C    28.0687  -17.5198
            8   C8x C    29.2850  -18.2233
            9   C8y C    30.4873  -17.5198
            10  C8y C    30.4873  -16.1196
            11  C8y C    29.2850  -15.4230
            12  X   Cl   29.2718  -14.0228
            13  C1d C    26.8513  -18.2164
            14  X   F    25.6341  -18.9059
            15  X   Cl   31.6922  -18.2233
            16  C3b C    35.1821  -16.1125
            17  N3a N    36.4274  -16.7388
            18  N1a N    31.1434  -13.0871
            19  S4a S    34.2323  -12.8760
            20  C1d C    35.6254  -12.8689
            21  X   F    37.0255  -12.8689
            22  O3c O    33.2331  -11.8768
            23  X   F    27.5438  -19.4327
            24  X   F    26.1588  -17.0001
            25  X   F    35.6219  -11.4800
            26  X   F    35.6289  -14.2800
BOND        27
            1     1   2 1
            2     7  13 1
            3     2   3 2
            4     3   4 1
            5     4   5 1
            6    13  14 1
            7     5   1 2
            8     9  15 1
            9     6   7 2
            10    2  16 1
            11    7   8 1
            12   16  17 3
            13    8   9 2
            14    5  18 1
            15    9  10 1
            16    1  19 1
            17   10  11 2
            18   19  20 1
            19   11   6 1
            20   10   4 1
            21   20  21 1
            22   11  12 1
            23   19  22 2
            24   13  23 1
            25   13  24 1
            26   20  25 1
            27   20  26 1


entry: D01044
name: --- - Flupentixol - Flupenthixol - Depixol (TN)
formula: C23H25F3N2OS
remark: Therapeutic category: 1179
kcf:
ATOM        30
            1   C8x C    14.5600  -19.8100
            2   C8x C    14.5600  -21.2100
            3   C8x C    15.8200  -21.9100
            4   C8x C    15.8200  -19.1100
            5   C8y C    16.9400  -19.8100
            6   C8y C    16.9400  -21.2100
            7   S2x S    18.2000  -21.9100
            8   C8y C    18.2000  -19.1100
            9   C8y C    19.3900  -19.8100
            10  C8y C    19.3900  -21.2100
            11  C8x C    20.5800  -21.9100
            12  C8x C    21.8400  -21.2100
            13  C8y C    21.8400  -19.8100
            14  C8x C    20.5800  -19.1100
            15  C2b C    18.2000  -17.7100
            16  C1b C    19.4129  -17.0107
            17  C1b C    19.4129  -15.6107
            18  N1y N    20.6083  -14.9203
            19  C1x C    21.7951  -15.6054
            20  C1x C    23.0075  -14.9054
            21  N1y N    23.0074  -13.5054
            22  C1x C    21.8207  -12.8203
            23  C1x C    20.6083  -13.5203
            24  C1b C    24.2424  -12.8100
            25  C1b C    25.4549  -13.5100
            26  O1a O    26.6673  -12.8100
            27  C1d C    23.0466  -19.1000
            28  X   F    24.2591  -18.4000
            29  X   F    22.3466  -17.8876
            30  X   F    23.7466  -20.3125
BOND        33
            1     8   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    5   4 1
            12    8  15 2
            13    4   1 2
            14    5   6 2
            15    6   7 1
            16    7  10 1
            17    9   8 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1


entry: D01045
name: --- - Sodium lauryl sulfate (JP15/NF)
formula: C12H25O4S. Na
activity: Pharmaceutic aid [surfactant]
remark: Same as: C11166 Therapeutic category: 7122
kcf:
ATOM        18
            1   C1a C    34.9879  -15.4237
            2   C1b C    33.7961  -14.7227
            3   C1b C    32.6042  -15.4237
            4   C1b C    31.3424  -14.7227
            5   O2a O    30.1506  -15.4237
            6   S4a S    28.7486  -15.4237
            7   O3c O    28.7486  -16.8257
            8   O0  O    27.3464  -15.4237 #-
            9   O3c O    28.7486  -14.0216
            10  Z   Na   25.2328  -15.3469 #+
            11  C1b C    32.6042  -15.4237
            12  C1b C    31.3424  -14.7227
            13  C1b C    32.6042  -15.4237
            14  C1b C    31.3424  -14.7227
            15  C1b C    32.6042  -15.4237
            16  C1b C    31.3424  -14.7227
            17  C1b C    32.6042  -15.4237
            18  C1b C    31.3424  -14.7227
BOND        16
            1     1   2 1
            2     5   6 1
            3     6   7 2
            4     6   8 1
            5     6   9 2
            6     4   5 1
            7     3   4 1
            8     3  12 1
            9    11  12 1
            10   11  14 1
            11   13  14 1
            12   13  16 1
            13   15  16 1
            14   15  18 1
            15   17  18 1
            16   17   2 1


entry: D01046
name: --- - Methylrosanilinium chloride (JP15) - Gentian violet (USP) - Genapax (TN)
formula: C25H32N3. Cl
activity: Anti-infective, topical
remark: Therapeutic category: 2616
kcf:
ATOM        29
            1   C8x C     7.7000  -15.0500
            2   C8y C     7.7000  -16.4500
            3   C8x C     8.9124  -17.1500
            4   C8x C    10.1249  -16.4500
            5   C8y C    10.1249  -15.0500
            6   C8x C     8.9124  -14.3500
            7   C8x C    12.5497  -16.4500
            8   C8y C    12.5497  -15.0500
            9   C1c C    11.3373  -14.3500
            10  C8x C    13.7622  -17.1500
            11  C8y C    14.9746  -16.4500
            12  C8x C    14.9746  -15.0500
            13  C8x C    13.7622  -14.3500
            14  C1y C    11.3373  -12.9500
            15  C2x C    12.5518  -12.2488
            16  C2x C    12.5518  -10.8488
            17  C2y C    11.3393  -10.1488
            18  C2x C    10.1249  -10.8500
            19  C2x C    10.1249  -12.2500
            20  N1c N     6.4876  -17.1500
            21  C1a C     5.2921  -16.4596
            22  C1a C     6.4875  -18.5498
            23  N1c N    16.1911  -17.1523
            24  C1a C    17.3886  -16.4608
            25  C1a C    16.1911  -18.5498
            26  N2b N    11.3393   -8.7500 #+
            27  C1a C    10.1274   -8.0503
            28  C1a C    12.5523   -8.0497
            29  X   Cl   14.6300   -9.6600 #-
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     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   18  19 2
            21   14  19 1
            22    2  20 1
            23   20  21 1
            24   20  22 1
            25   11  23 1
            26   23  24 1
            27   23  25 1
            28   17  26 2
            29   26  27 1
            30   26  28 1


entry: D01047
name: --- - Sulfathiazole (USP)
formula: C9H9N3O2S2
activity: Antibacterial
remark: Same as: C11169 Therapeutic category: 6219
comment: Component of Trysul (TN), Calvital powder (TN)
kcf:
ATOM        16
            1   C8y C    14.6300  -17.7800
            2   S4a S    15.8200  -17.0800
            3   C8x C    14.6300  -19.1800
            4   C8x C    13.3700  -17.0800
            5   N1b N    17.0100  -17.7800
            6   O3c O    14.8400  -16.1000
            7   O3c O    16.8000  -16.1000
            8   C8x C    13.3700  -19.8800
            9   C8x C    12.1800  -17.7800
            10  C8y C    18.2700  -17.0800
            11  C8y C    12.1800  -19.1800
            12  N1a N    10.9200  -19.8800
            13  S2x S    19.4009  -17.9053
            14  C8x C    20.5352  -17.0847
            15  C8x C    20.1054  -15.7523
            16  N5x N    18.7054  -15.7494
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2


entry: D01048
name: --- - Panipenem (JP15)
formula: C15H21N3O4S
remark: Therapeutic category: 6139
comment: Component of Carbenin (TN)
kcf:
ATOM        23
            1   N1y N    22.2920  -20.4722
            2   C1y C    22.2920  -19.0683
            3   C2y C    23.6257  -20.8932
            4   C5x C    20.8881  -20.4079
            5   C1y C    20.8881  -19.0683
            6   C1x C    23.6198  -18.6413
            7   C2y C    24.4445  -19.7643
            8   C6a C    24.0644  -22.2269
            9   O5x O    19.8761  -21.4666
            10  C1c C    19.6656  -18.3663
            11  S2a S    25.8484  -19.7643
            12  O6a O    25.4332  -22.5135
            13  O6a O    23.1285  -23.2681
            14  C1a C    18.4489  -19.0623
            15  O1a O    19.6539  -16.9565
            16  C1y C    27.0476  -20.4662
            17  C1x C    28.2175  -19.7117
            18  C1x C    27.4102  -21.8116
            19  N1y N    29.2939  -20.5833
            20  C1x C    28.7967  -21.8818
            21  C2c C    30.4988  -19.8754
            22  C1a C    31.7161  -20.5658
            23  N2a N    30.4881  -18.4759
BOND        25
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12   10  14 1
            13   10  15 1 #Up
            14   16  11 1 #Down
            15   16  17 1
            16   16  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20    4   5 1
            21    6   7 1
            22   19  20 1
            23   21  22 1
            24    1   2 1
            25   21  23 2


entry: D01049
name: --- - Nimesulide (JAN)
formula: C13H12N2O5S
kcf:
ATOM        21
            1   C8y C    25.6724  -16.9148
            2   C8x C    25.6724  -18.3147
            3   C8y C    26.8886  -19.0112
            4   C8x C    28.0978  -18.3147
            5   C8x C    28.0978  -16.9148
            6   C8y C    26.8886  -16.2114
            7   C8x C    20.8395  -16.9217
            8   C8x C    20.8395  -18.3217
            9   C8x C    22.0556  -19.0181
            10  C8x C    23.2648  -18.3217
            11  C8y C    23.2648  -16.9217
            12  C8x C    22.0556  -16.2183
            13  O2a O    24.4695  -16.2114
            14  N1b N    26.8752  -14.8114
            15  S4a S    28.0853  -14.1079
            16  C1a C    29.2953  -13.3972
            17  O3c O    28.7817  -15.3179
            18  O3c O    27.3817  -12.8907
            19  N2b N    26.8752  -20.4112 #+
            20  O0  O    25.5883  -21.1775 #-
            21  O3a O    28.0853  -21.1146
BOND        22
            1     9  10 2
            2    10  11 1
            3    11  12 2
            4    12   7 1
            5     6   1 1
            6    11  13 1
            7    13   1 1
            8     6  14 1
            9     1   2 2
            10   14  15 1
            11    2   3 1
            12   15  16 1
            13    3   4 2
            14   15  17 2
            15    4   5 1
            16   15  18 2
            17    5   6 2
            18    3  19 1
            19    7   8 2
            20   19  20 1
            21    8   9 1
            22   19  21 2


entry: D01050
name: --- - Nifuratel (USAN) - Macmiror (TN)
formula: C10H11N3O5S
activity: Antibacterial; Antifungal; Antiprotozoal [trichomonas]
remark: Therapeutic category: 6290
kcf:
ATOM        19
            1   C8y C    21.6965  -16.6252
            2   O2x O    21.2543  -17.9696
            3   C2b C    22.8256  -15.8802
            4   C8x C    20.5499  -15.7930
            5   C8y C    19.8458  -17.9696
            6   N2b N    24.0419  -16.6078
            7   C8x C    19.4092  -16.6252
            8   N2b N    19.0077  -19.1102 #+
            9   N1y N    25.2640  -15.9501
            10  O3a O    17.6052  -18.9647
            11  O0  O    19.5955  -20.4080 #-
            12  C7x C    25.4503  -14.5825
            13  C1x C    26.5152  -16.5553
            14  O7x O    26.8121  -14.3439
            15  O7x O    24.4318  -13.6048
            16  C1y C    27.4696  -15.5602
            17  C1b C    28.8252  -15.7432
            18  S2a S    29.6833  -14.6325
            19  C1a C    31.0671  -14.8193
BOND        20
            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     8  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    5   7 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1


entry: D01051
name: --- - Spiperone (JAN/USAN) - Spiropitan (TN)
formula: C23H26FN3O2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        29
            1   N1y N    26.8289  -17.2797
            2   N1x N    30.7754  -14.0613
            3   C1x C    31.5060  -15.2542
            4   N1y N    30.5878  -16.3243
            5   C1z C    29.2967  -15.7828
            6   C5x C    29.3413  -14.3917
            7   C1x C    29.3410  -17.2043
            8   C1x C    28.0502  -15.1344
            9   C1x C    28.1362  -17.9562
            10  C1x C    26.7826  -15.8742
            11  C1b C    25.6795  -17.9800
            12  C1b C    24.4742  -17.2770
            13  C1b C    23.2763  -17.9743
            14  C5a C    22.0770  -17.2652
            15  O5a O    22.0581  -15.8696
            16  C8y C    20.8608  -17.9699
            17  C8x C    20.8640  -19.3738
            18  C8x C    19.6478  -20.0787
            19  C8y C    18.4295  -19.3777
            20  C8x C    18.4272  -17.9721
            21  C8x C    19.6434  -17.2674
            22  X   F    17.2132  -20.0824
            23  C8y C    30.9070  -17.6744
            24  C8x C    29.9061  -18.6173
            25  C8x C    30.2294  -19.9858
            26  C8x C    31.5762  -20.3901
            27  C8x C    32.5771  -19.4472
            28  C8x C    32.2538  -18.0787
            29  O5x O    28.2672  -13.5087
BOND        32
            1     7   9 1
            2     8  10 1
            3     9   1 1
            4    10   1 1
            5     2   3 1
            6     3   4 1
            7     4   5 1
            8     5   6 1
            9     6   2 1
            10    5   7 1
            11    5   8 1
            12   14  16 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  16 2
            23   19  22 1
            24   11   1 1
            25    4  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32    6  29 2


entry: D01052
name: --- - Cefozopran - SCE 2787
formula: C19H17N9O5S2
remark: Same as: C11203 Therapeutic category: 6132
kcf:
ATOM        35
            1   C1y C    27.3913  -15.2705
            2   N1y N    27.3913  -16.6658
            3   C2y C    28.5772  -17.3635
            4   C2y C    29.7633  -16.6658
            5   C1x C    29.7633  -15.2705
            6   S2x S    28.5772  -14.5728
            7   C1y C    25.9959  -15.2705
            8   C5x C    25.9959  -16.6658
            9   N1b N    24.7401  -14.5728
            10  C5a C    23.5542  -15.2705
            11  O5a O    23.5542  -16.6658
            12  O5x O    24.7401  -17.3635
            13  C2c C    22.3681  -14.5728
            14  C1b C    31.0191  -17.3635
            15  C8y C    21.1123  -15.2705
            16  N5y N    32.2052  -16.6658 #+
            17  N5x N    20.0658  -14.4332
            18  S2x S    18.8798  -15.2007
            19  C8y C    19.2984  -16.5960
            20  N5x N    20.6936  -16.5960
            21  N2b N    22.3681  -13.1774
            22  O2a O    21.1820  -12.4798
            23  C1a C    19.9959  -13.1076
            24  C6a C    28.5772  -18.7588
            25  O0  O    29.7633  -19.4565 #-
            26  O6a O    27.3215  -19.4565
            27  N1a N    18.4612  -17.7122
            28  C8y C    33.3512  -17.4661
            29  N4y N    34.4676  -16.6262
            30  C8x C    34.0138  -15.3049
            31  C8x C    32.6169  -15.3282
            32  C8x C    33.3512  -18.8611
            33  C8x C    34.5475  -19.5526
            34  C8x C    35.7870  -18.8380
            35  N5x N    35.7870  -17.4430
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   19  27 1
            30   16  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   16  31 1
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  29 1


entry: D01053
name: --- - Benzylpenicillin potassium (JP15) - Penicillin G potassium (USP) - Pfizerpen (TN)
formula: C16H17N2O4S. K
activity: Antibacterial
remark: Therapeutic category: 6111 7290
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        24
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O0  O    33.0358  -17.6833 #-
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
            24  Z   K    34.5100  -17.7100 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1


entry: D01054
name: --- - Cefluprenam (JAN) - E 1077
formula: C20H25FN8O6S2
remark: Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        37
            1   C1y C    26.5507  -15.2542
            2   N1y N    26.5507  -16.6478
            3   C2y C    27.7577  -17.3444
            4   C2y C    28.9645  -16.6478
            5   C1x C    28.9645  -15.2542
            6   S2x S    27.7577  -14.5574
            7   C1y C    25.1569  -15.2542
            8   C5x C    25.1569  -16.6478
            9   N1b N    23.9502  -14.5574
            10  C5a C    22.7431  -15.2542
            11  O5a O    22.7431  -16.6478
            12  O5x O    23.9502  -17.3444
            13  C2c C    21.5362  -14.5574
            14  C2b C    30.1899  -17.3555
            15  C8y C    20.3099  -15.2658
            16  C2b C    31.4018  -16.6562
            17  N5x N    19.1838  -14.4224
            18  S2x S    18.0294  -15.2326
            19  C8y C    18.4430  -16.5807
            20  N5x N    19.8531  -16.6039
            21  N2b N    21.5361  -13.1422
            22  O2a O    20.3202  -12.4403
            23  C6a C    27.7577  -18.7608
            24  O6a O    26.5467  -19.4598
            25  O0  O    28.9810  -19.4671 #-
            26  C1b C    19.0955  -13.1472
            27  X   F    17.8674  -12.4375
            28  C1b C    32.6220  -17.3608
            29  N1d N    33.8038  -16.6786 #+
            30  C1b C    34.9996  -17.3693
            31  C5a C    36.1887  -16.6830
            32  N1a N    37.3807  -17.3715
            33  O5a O    36.1890  -15.2764
            34  C1b C    33.8041  -15.2764
            35  C1a C    33.8038  -18.0800
            36  C1a C    32.5731  -14.5653
            37  N1a N    17.5856  -17.7216
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25    3  23 1
            26   23  24 2
            27   23  25 1
            28   22  26 1
            29   26  27 1
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
            36   29  34 1
            37   29  35 1
            38   34  36 1
            39   19  37 1


entry: D01055
name: --- - Emivirine (USAN) - Coactinon (TN)
formula: C17H22N2O3
activity: Treatment of HIV-1 infections [non-nucleoside reverse transcriptase inhibitor]
comment: nonnucleoside reverse transcriptase inhibitor (NNRTI)
kcf:
ATOM        22
            1   N4x N    20.5566  -14.9099
            2   C8y C    20.5566  -16.3099
            3   N4y N    21.7690  -17.0099
            4   C8y C    22.9814  -16.3099
            5   C8y C    22.9814  -14.9099
            6   C8y C    21.7690  -14.2099
            7   O5x O    21.7690  -12.8099
            8   O5x O    19.3441  -17.0099
            9   C1c C    24.1951  -14.2091
            10  C1a C    25.4089  -14.9099
            11  C1a C    24.1951  -12.8099
            12  C1b C    21.7690  -18.4098
            13  O2a O    20.5572  -19.1094
            14  C1b C    24.1951  -17.0107
            15  C8y C    24.1951  -18.4098
            16  C8x C    22.9838  -19.1092
            17  C8x C    22.9838  -20.5092
            18  C8x C    24.1961  -21.2092
            19  C8x C    25.4076  -20.5098
            20  C8x C    25.4076  -19.1098
            21  C1b C    19.3441  -18.4098
            22  C1a C    18.1317  -19.1098
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1
            13   12  13 1
            14    4  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   13  21 1
            23   21  22 1


entry: D01056
name: --- - Benzbromarone (JP15/USAN) - Uroleap (TN)
formula: C17H12Br2O3
activity: Uricosuric
remark: Therapeutic category: 3949
kcf:
ATOM        22
            1   C8x C     8.3300   -9.1000
            2   C8x C     8.3300  -10.5000
            3   C8x C     9.5424  -11.2000
            4   C8y C    10.7549  -10.5000
            5   C8y C    10.7549   -9.1000
            6   C8x C     9.5424   -8.4000
            7   O2x O    11.9673  -11.2000
            8   C8y C    13.1797  -10.5000
            9   C8y C    13.1797   -9.1000
            10  C8x C    15.6046  -10.5000
            11  C8y C    15.6046   -9.1000
            12  C5a C    14.3922   -8.4000
            13  C8y C    16.8170  -11.2000
            14  C8y C    18.0295  -10.5000
            15  C8y C    18.0295   -9.1000
            16  C8x C    16.8170   -8.4000
            17  O5a O    14.3922   -7.0003
            18  X   Br   19.2646   -8.3866
            19  O1a O    19.2646  -11.2134
            20  X   Br   16.8170  -12.5999
            21  C1b C    14.3773  -11.1915
            22  C1a C    14.3773  -12.5915
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11   10  11 1
            12   11  12 1
            13    9  12 1
            14   10  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   12  17 2
            20   15  18 1
            21   14  19 1
            22   13  20 1
            23    8  21 1
            24   21  22 1


entry: D01057
name: --- - Biapenem (JAN/USAN) - Omegacin (TN)
formula: C15H18N4O4S
activity: Antibacterial
remark: Same as: C11268 Therapeutic category: 6139
kcf:
ATOM        24
            1   C1y C    26.9273  -14.0156
            2   C5x C    26.9273  -15.3748
            3   N1y N    28.2186  -15.3748
            4   C1y C    28.2186  -14.0156
            5   C2y C    29.5098  -15.7826
            6   C2y C    30.3254  -14.6952
            7   C1y C    29.5098  -13.6078
            8   C6a C    29.9176  -17.0738
            9   O0  O    31.2768  -17.0738 #-
            10  O6a O    29.1700  -18.1612
            11  S2a S    32.3008  -14.6952
            12  C1a C    29.9253  -12.3137
            13  C1y C    32.9958  -15.8991
            14  C1x C    34.3652  -15.8991
            15  C1x C    32.5727  -17.2015
            16  N5y N    33.4713  -18.0065 #+
            17  N4y N    34.9278  -17.2015
            18  C8x C    34.1037  -19.3088
            19  N5x N    35.4731  -19.3088
            20  C8x C    35.8962  -18.0065
            21  C1c C    25.7149  -13.3156
            22  C1a C    24.5025  -14.0156
            23  O5x O    25.7149  -16.0748
            24  O1a O    25.7152  -11.9002
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    6  11 1
            13    7  12 1 #Up
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   14  17 1
            20   16  18 2
            21   18  19 1
            22   19  20 2
            23   17  20 1
            24    1  21 1
            25   21  22 1
            26    2  23 2
            27   21  24 1 #Up


entry: D01058
name: --- - Lenapenem hydrochloride hydrate (JAN) - BO 2727
formula: C18H29N3O5S. HCl. H2O
kcf:
ATOM        29
            1   N1y N     7.0871   -6.3592
            2   C1y C     7.0871   -5.5316
            3   C2y C     7.8733   -6.6074
            4   C5x C     6.2595   -6.3626
            5   C1y C     6.2595   -5.5316
            6   C1y C     7.8698   -5.2799
            7   C2y C     8.3560   -5.9419
            8   C6a C     8.1319   -7.3936
            9   O5x O     5.6629   -6.9454
            10  C1c C     5.5388   -5.1178
            11  C1a C     8.0836   -4.4798
            12  S2a S     9.1836   -5.9419
            13  O6a O     8.9388   -7.5626
            14  O6a O     7.5802   -8.0074
            15  C1a C     4.8216   -5.5281
            16  O1a O     5.5319   -4.2867
            17  C1y C     9.8905   -6.3557
            18  C1x C    10.5802   -5.9109
            19  C1x C    10.1043   -7.1488
            20  C1y C    11.2147   -6.4247
            21  N1x N    10.9216   -7.1902
            22  C1c C    11.9250   -6.0074
            23  O1a O    11.9216   -5.1833
            24  C1b C    12.6419   -6.4157
            25  C1b C    13.3539   -5.9991
            26  N1b N    14.0708   -6.4074
            27  C1a C    14.7828   -5.9907
            28  X   Cl   16.6833   -6.0000
            29  O0  O    16.3500   -7.2083
BOND        29
            1     2   6 1
            2     3   7 2
            3     3   8 1
            4     4   9 2
            5     5  10 1
            6     6  11 1 #Up
            7     7  12 1
            8     8  13 1
            9     8  14 2
            10   10  15 1
            11   10  16 1 #Up
            12   17  12 1 #Up
            13   17  18 1
            14   17  19 1
            15   18  20 1
            16   19  21 1
            17   20  22 1
            18   22  23 1 #Down
            19    4   5 1
            20    6   7 1
            21   20  21 1
            22   22  24 1
            23   24  25 1
            24    1   2 1
            25   25  26 1
            26    1   3 1
            27   26  27 1
            28    1   4 1
            29    2   5 1


entry: D01060
name: --- - Technetium Tc 99m sestamibi (USP) - Cardiolite (TN)
formula: C36H72N6O6Tc
activity: Diagnostic aid [radiopaque medium, cardiac perfusion]; Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        49
            1   Z   Tc    5.3000  -12.3708
            2   C2b C     6.1728  -12.3750
            3   C2b C     4.4689  -12.3708
            4   C2b C     4.7958  -13.1166
            5   C2b C     5.7968  -13.1135
            6   N2b N     5.3844  -13.7814
            7   N2b N     4.0115  -13.1154
            8   C2b C     4.9664  -11.5420
            9   C2b C     5.8829  -11.6292
            10  N2b N     6.5849  -11.6272
            11  N2b N     5.5044  -10.8407
            12  C1b C     6.3365  -10.8409
            13  C1b C     6.9397  -12.2294
            14  C1b C     6.3273  -13.5353
            15  C1b C     4.5641  -13.7532
            16  C1b C     3.6042  -12.4087
            17  C1b C     4.4689  -10.9419
            18  C1d C     6.7491  -10.1223
            19  N2b N     6.5883  -12.8377
            20  C1d C     7.6458  -12.2274
            21  C1d C     6.8050  -14.1102
            22  C1d C     4.1274  -14.4448
            23  N2b N     4.0137  -11.6991
            24  C1d C     2.7834  -12.4074
            25  C1d C     4.0903  -10.2503
            26  C1a C     7.0283   -9.3683
            27  C1a C     6.1700   -9.5328
            28  O2a O     7.6657  -10.2141
            29  C1a C     8.2909   -9.4245
            30  C1a C     8.3881  -11.8880
            31  C1a C     7.4555  -11.4233
            32  O2a O     7.9233  -12.9516
            33  C1a C     8.8268  -12.9526
            34  C1a C     7.3773  -14.6493
            35  C1a C     7.4146  -13.7416
            36  O2a O     6.4189  -14.7313
            37  C1a C     6.7772  -15.3768
            38  C1a C     4.1196  -15.2507
            39  C1a C     4.8994  -14.8058
            40  O2a O     3.2637  -14.4341
            41  C1a C     2.8205  -15.1822
            42  C1a C     1.9512  -12.3965
            43  C1a C     2.3781  -13.1046
            44  O2a O     2.2356  -11.6651
            45  C1a C     1.3001  -11.6630
            46  C1a C     3.6729   -9.4547
            47  C1a C     3.2997  -10.2502
            48  O2a O     4.4880   -9.4475
            49  C1a C     4.0811   -8.7027
BOND        48
            1    17  25 1
            2    11  12 1
            3    18  26 1
            4     5   6 2
            5    18  27 1
            6    10  13 1
            7    18  28 1
            8     1   2 1
            9    28  29 1
            10   19  14 1
            11   20  30 1
            12    4   7 2
            13   20  31 1
            14    6  15 1
            15   20  32 1
            16    3  23 2
            17   32  33 1
            18    7  16 1
            19   21  34 1
            20    1   4 1
            21   21  35 1
            22   23  17 1
            23   21  36 1
            24    1   8 1
            25   36  37 1
            26   12  18 1
            27   22  38 1
            28   22  39 1
            29    1   9 1
            30   22  40 1
            31   13  20 1
            32   40  41 1
            33    1   5 1
            34   24  42 1
            35   14  21 1
            36   24  43 1
            37    9  10 2
            38   24  44 1
            39   15  22 1
            40   44  45 1
            41    2  19 2
            42   25  46 1
            43    8  11 2
            44   25  47 1
            45   16  24 1
            46   25  48 1
            47    1   3 1
            48   48  49 1


entry: D01061
name: --- - Irinotecan hydrochloride (JAN/USAN) - Campto (TN) - CPT 11 - CPT-11
formula: 3H2O. C33H38N4O6. HCl
activity: Antineoplastic [DNA topoisomerate I inhibitor]
remark: Therapeutic category: 4240
kcf:
ATOM        47
            1   X   Cl   31.8653  -17.0618
            2   N1y N    14.8701  -15.4892
            3   C1x C    13.6771  -16.1837
            4   C1x C    12.4883  -15.5039
            5   C1y C    12.4756  -14.1209
            6   C1x C    13.6717  -13.4301
            7   C1x C    14.8104  -14.1150
            8   N1y N    11.2806  -13.4399
            9   C1x C    10.0930  -14.1339
            10  C1x C     8.8991  -13.4562
            11  C1x C     8.8906  -12.0757
            12  C1x C    10.0769  -11.3732
            13  C1x C    11.2789  -12.0582
            14  C8y C    26.8980  -16.8043
            15  C8x C    25.2629  -19.2907
            16  C8y C    27.4748  -18.2176
            17  O5x O    27.7477  -15.7545
            18  C8y C    26.6591  -19.3531
            19  C1x C    28.8697  -18.2091
            20  C1z C    27.2363  -20.6334
            21  O7x O    29.4399  -19.6223
            22  C7x C    28.6237  -20.6682
            23  C1b C    25.7836  -20.4726
            24  O1a O    27.8435  -21.9586
            25  O7x O    29.2389  -22.1194
            26  C1a C    24.9138  -21.6534
            27  C8y C    24.6859  -17.9403
            28  N4y N    25.5013  -16.7995
            29  C1x C    24.6680  -15.6718
            30  C8y C    23.2782  -17.5133
            31  C8y C    23.3389  -16.1169
            32  C8y C    22.1275  -15.4373
            33  N5x N    22.1462  -18.2233
            34  C8y C    20.9348  -17.5366
            35  C8y C    20.9185  -16.1445
            36  C8x C    19.7112  -15.4598
            37  C8y C    18.5197  -16.1604
            38  C8x C    18.5288  -17.5523
            39  C8x C    19.7294  -18.2441
            40  O7a O    17.2998  -15.4718
            41  C1b C    22.1148  -14.0355
            42  C1a C    20.8937  -13.3422
            43  C7a C    16.0900  -16.1778
            44  O7a O    16.1000  -17.5796
            45  O0  O    36.0273  -17.0618
            46  O0  O    36.0273  -17.0618
            47  O0  O    36.0273  -17.0618
BOND        49
            1     2   3 1
            2     2   7 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 1
            8     8   9 1
            9     8  13 1
            10    9  10 1
            11   27  15 2
            12   27  28 1
            13   28  29 1
            14   29  31 1
            15   30  27 1
            16   14  16 1
            17   14  17 2
            18   15  18 1
            19   16  19 1
            20   30  31 2
            21   31  32 1
            22   32  35 2
            23   34  33 2
            24   33  30 1
            25   18  20 1
            26   19  21 1
            27   20  22 1
            28   20  23 1 #Down
            29   20  24 1 #Up
            30   22  25 2
            31   34  35 1
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   39  34 1
            37   23  26 1
            38   16  18 2
            39   21  22 1
            40   28  14 1
            41   37  40 1
            42   10  11 1
            43   32  41 1
            44   11  12 1
            45   41  42 1
            46   12  13 1
            47   40  43 1
            48   43   2 1
            49   43  44 2


entry: D01062
name: --- - Cetylpyridinium chloride (JAN/USP) - Sprol (TN)
formula: C21H38N. Cl. H2O
activity: Anti-infective, topical; Pharmaceutic acid [preservative]
remark: Same as: C11307 Therapeutic category: 2399
comment: Component of Dental TDZ (TN)
kcf:
ATOM        24
            1   N5y N    21.3500  -23.7300 #+
            2   C8x C    21.3500  -25.1300
            3   C8x C    22.5624  -25.8300
            4   C8x C    23.7749  -25.1300
            5   C8x C    23.7749  -23.7300
            6   C8x C    22.5624  -23.0300
            7   C1b C    20.1376  -23.0300
            8   C1b C    18.9251  -23.7300
            9   C1b C    17.7127  -23.0300
            10  C1a C    16.5003  -23.7300
            11  X   Cl   21.3500  -21.7000 #-
            12  O0  O    26.2500  -24.4300
            13  C1b C    18.9251  -23.7300
            14  C1b C    17.7127  -23.0300
            15  C1b C    18.9251  -23.7300
            16  C1b C    17.7127  -23.0300
            17  C1b C    18.9251  -23.7300
            18  C1b C    17.7127  -23.0300
            19  C1b C    18.9251  -23.7300
            20  C1b C    17.7127  -23.0300
            21  C1b C    18.9251  -23.7300
            22  C1b C    17.7127  -23.0300
            23  C1b C    18.9251  -23.7300
            24  C1b C    17.7127  -23.0300
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     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  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  23 1
            21   23  24 1
            22   24  10 1


entry: D01065
name: --- - Ubidecarenone (JP15) - Adelir (TN)
formula: C59H90O4
remark: Same as: C11378 Therapeutic category: 2119
kcf:
ATOM        63
            1   C1b C    12.8718  -19.0442
            2   C2b C    14.0803  -18.3465
            3   C2c C    15.2886  -19.0442
            4   C1a C    16.4971  -18.3465
            5   C1a C    15.2886  -20.4396
            6   C1b C     8.0381  -19.0442
            7   C2b C     9.2466  -18.3465
            8   C2c C    10.4549  -19.0442
            9   C1b C    11.6634  -18.3465
            10  C1a C    10.4549  -20.4396
            11  C2y C     6.5942  -18.3436
            12  C5x C     5.3765  -19.0538
            13  C2y C     6.5942  -16.9334
            14  C2y C     4.1647  -18.3436
            15  O5x O     5.3765  -20.4524
            16  C5x C     5.3765  -16.2277
            17  C1a C     7.8062  -16.2277
            18  C2y C     4.1647  -16.9334
            19  O2a O     2.9516  -19.0364
            20  O5x O     5.3765  -14.8349
            21  O2a O     2.9574  -16.2277
            22  C1a C     1.7396  -18.3320
            23  C1a C     2.9648  -14.8393
            24  C1b C     8.0381  -19.0442
            25  C2b C     9.2466  -18.3465
            26  C2c C    10.4549  -19.0442
            27  C1b C    11.6634  -18.3465
            28  C1a C    10.4549  -20.4396
            29  C1b C     8.0381  -19.0442
            30  C2b C     9.2466  -18.3465
            31  C2c C    10.4549  -19.0442
            32  C1b C    11.6634  -18.3465
            33  C1a C    10.4549  -20.4396
            34  C1b C     8.0381  -19.0442
            35  C2b C     9.2466  -18.3465
            36  C2c C    10.4549  -19.0442
            37  C1b C    11.6634  -18.3465
            38  C1a C    10.4549  -20.4396
            39  C1b C     8.0381  -19.0442
            40  C2b C     9.2466  -18.3465
            41  C2c C    10.4549  -19.0442
            42  C1b C    11.6634  -18.3465
            43  C1a C    10.4549  -20.4396
            44  C1b C     8.0381  -19.0442
            45  C2b C     9.2466  -18.3465
            46  C2c C    10.4549  -19.0442
            47  C1b C    11.6634  -18.3465
            48  C1a C    10.4549  -20.4396
            49  C1b C     8.0381  -19.0442
            50  C2b C     9.2466  -18.3465
            51  C2c C    10.4549  -19.0442
            52  C1b C    11.6634  -18.3465
            53  C1a C    10.4549  -20.4396
            54  C1b C     8.0381  -19.0442
            55  C2b C     9.2466  -18.3465
            56  C2c C    10.4549  -19.0442
            57  C1b C    11.6634  -18.3465
            58  C1a C    10.4549  -20.4396
            59  C1b C     8.0381  -19.0442
            60  C2b C     9.2466  -18.3465
            61  C2c C    10.4549  -19.0442
            62  C1b C    11.6634  -18.3465
            63  C1a C    10.4549  -20.4396
BOND        63
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     3   5 1
            5    13  16 1
            6    13  17 1
            7    14  18 2
            8    14  19 1
            9    16  20 2
            10   18  21 1
            11   19  22 1
            12   16  18 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 2
            17   21  23 1
            18    6   7 1
            19    7   8 2
            20    8   9 1
            21    9   1 1
            22    8  10 1
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26    6  27 1
            27   26  28 1
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   24  32 1
            32   31  33 1
            33   34  35 1
            34   35  36 2
            35   36  37 1
            36   29  37 1
            37   36  38 1
            38   39  40 1
            39   40  41 2
            40   41  42 1
            41   34  42 1
            42   41  43 1
            43   44  45 1
            44   45  46 2
            45   46  47 1
            46   39  47 1
            47   46  48 1
            48   49  50 1
            49   50  51 2
            50   51  52 1
            51   44  52 1
            52   51  53 1
            53   54  55 1
            54   55  56 2
            55   56  57 1
            56   49  57 1
            57   56  58 1
            58   59  60 1
            59   60  61 2
            60   61  62 1
            61   54  62 1
            62   61  63 1
            63   59  11 1


entry: D01066
name: --- - Polymixin B sulfate (JP15) - Polymyxin B sulfate (USP) - Aerosporin (TN)
formula: C55H95N16O13R. xH2SO4
activity: Antibacterial
remark: Same as: C11613 Therapeutic category: 2634 6126
comment:
Polymyxin B1 ( R = -CH3) Polymyxin B2 ( R = -H) Component of Terramycin ophthalmic (TN), Neosporin (TN)

kcf:
ATOM        90
            1   N1x N    19.8912  -20.5274
            2   C1y C    19.2354  -16.8835
            3   C5x C    19.9207  -16.4832
            4   O5x O    19.9161  -15.6874
            5   N1x N    18.5432  -16.4868
            6   C1y C    23.3341  -20.1790
            7   N1x N    21.9571  -20.1716
            8   C1y C    21.2662  -20.5658
            9   C5x C    20.5821  -20.1641
            10  O5x O    20.5794  -19.5016
            11  C5x C    22.6455  -20.5693
            12  O5x O    22.6433  -21.3693
            13  N1x N    23.3292  -19.3792
            14  C5x C    24.0203  -18.9749
            15  O5x O    24.7122  -19.3706
            16  C1y C    23.9904  -17.0374
            17  N1x N    20.6125  -16.8792
            18  C1y C    21.3042  -16.4750
            19  C5x C    21.9917  -16.8750
            20  O5x O    21.9708  -17.6708
            21  N1x N    22.6792  -16.4708
            22  C1b C    24.6505  -16.5945
            23  C1c C    25.3661  -16.9456
            24  C1a C    26.0304  -16.5026
            25  C1a C    25.4215  -17.7395
            26  C1b C    21.3024  -15.6791
            27  C8y C    21.9909  -15.2776
            28  C8x C    22.6770  -15.6778
            29  C8x C    23.3655  -15.2763
            30  C8x C    23.3637  -14.4804
            31  C8x C    22.6733  -14.0820
            32  C8x C    21.9848  -14.4836
            33  C1b C    24.0279  -20.5746
            34  C1b C    24.0281  -21.3746
            35  N1a N    24.7177  -21.7703
            36  C1b C    21.2612  -21.3658
            37  C1b C    20.5693  -21.7573
            38  N1a N    20.5643  -22.5573
            39  C1b C    19.2378  -17.6793
            40  C1b C    19.9284  -18.0773
            41  N1a N    20.6250  -17.7169
            42  C1y C    19.2147  -20.0991
            43  C1c C    19.2479  -19.3039
            44  C5x C    18.5093  -20.4700
            45  N1x N    17.8370  -20.0458
            46  O5x O    18.4803  -21.2693
            47  C1x C    17.8701  -19.2506
            48  C1a C    19.9534  -18.9329
            49  O1a O    18.5756  -18.8797
            50  C1x C    17.1936  -18.8223
            51  C5x C    17.6250  -16.4833
            52  O5x O    17.2697  -15.7921
            53  C1y C    17.2220  -17.2127
            54  N1b N    16.5125  -16.7917
            55  C5a C    15.8250  -17.1917
            56  C1c C    15.1375  -16.7917
            57  O5a O    15.8250  -17.9875
            58  N1b N    14.4475  -17.1908
            59  C5a C    13.7586  -16.7900
            60  C1b C    15.1385  -15.9958
            61  C1b C    15.8285  -15.6009
            62  N1a N    15.8294  -14.8009
            63  O5a O    13.7595  -15.9941
            64  C1c C    13.0686  -17.1891
            65  N1b N    12.3755  -16.7882
            66  C1c C    13.0676  -17.9849
            67  O1a O    13.7566  -18.3858
            68  C1a C    12.3735  -18.3841
            69  C5a C    11.6855  -17.1874
            70  C1c C    10.9965  -16.7907
            71  O5a O    11.6845  -17.9832
            72  N1b N    10.3065  -17.1857
            73  C5a C     9.6176  -16.7890
            74  C1b C     8.9276  -17.1840
            75  C1b C    10.9975  -15.9907
            76  C1b C    11.6875  -15.5957
            77  N1a N    11.6885  -14.7957
            78  O5a O     9.6186  -15.9890
            79  C1b C     8.2345  -16.7873
            80  C1b C     7.5445  -17.1823
            81  C1b C     6.8555  -16.7856
            82  C1c C     6.1656  -17.1805
            83  C1b C     5.4766  -16.7839
            84  C1a C     6.1646  -17.9764
            85  R   R     4.7866  -17.1788
            86  S4a S     8.5418  -21.6607
            87  O1d O     7.7135  -21.6607
            88  O1d O     9.3701  -21.6607
            89  O3c O     8.5384  -20.8289
            90  O3c O     8.5384  -22.4889
BOND        90
            1     6  13 1
            2    43  48 1
            3    43  49 1 #Down
            4    23  25 1
            5    47  50 1
            6    53  50 1 #Down
            7    18  26 1 #Down
            8     5  51 1
            9    13  14 1
            10   51  52 2
            11   26  27 1
            12   51  53 1
            13    2   5 1
            14   53  54 1
            15   14  15 2
            16   54  55 1
            17    7   8 1
            18   55  56 1
            19    8   9 1
            20   55  57 2
            21    9  10 2
            22   56  58 1
            23   27  28 2
            24   58  59 1
            25   28  29 1
            26   56  60 1 #Up
            27   29  30 2
            28   60  61 1
            29   30  31 1
            30   61  62 1
            31   31  32 2
            32   59  63 2
            33   32  27 1
            34   59  64 1
            35   64  65 1
            36    6  33 1 #Up
            37   64  66 1 #Down
            38    7  11 1
            39   66  67 1 #Down
            40   33  34 1
            41   66  68 1
            42    3   4 2
            43   65  69 1
            44   34  35 1
            45   69  70 1
            46   18  19 1
            47   69  71 2
            48    8  36 1 #Up
            49   70  72 1
            50   19  20 2
            51   72  73 1
            52   36  37 1
            53   73  74 1
            54   19  21 1
            55   70  75 1 #Up
            56   37  38 1
            57   75  76 1
            58   17   3 1
            59   76  77 1
            60    1   9 1
            61   73  78 2
            62   17  18 1
            63   74  79 1
            64    2  39 1 #Down
            65   79  80 1
            66   21  16 1
            67   80  81 1
            68   39  40 1
            69   81  82 1
            70   14  16 1
            71   82  83 1
            72   40  41 1
            73   82  84 1
            74   11  12 2
            75   83  85 1
            76    1  42 1
            77   16  22 1 #Up
            78   42  43 1 #Down
            79   11   6 1
            80   42  44 1
            81   22  23 1
            82   44  45 1
            83    3   2 1
            84   44  46 2
            85   23  24 1
            86   45  47 1
            87   86  87 1
            88   86  88 1
            89   86  89 2
            90   86  90 2


entry: D01068
name: --- - Vinblastine sulfate (JP15/USP) - Velban (TN) - Exal (TN)
formula: C46H58N4O9. H2SO4
activity: Antineoplastic
remark: Same as: C11626 Therapeutic category: 4240
kcf:
ATOM        64
            1   S4a S    32.3820  -14.5300
            2   O3c O    32.3820  -13.1300
            3   O3c O    32.3820  -15.9300
            4   O1d O    30.9819  -14.5300
            5   O1d O    33.7819  -14.5300
            6   C1z C    19.8800  -17.4300
            7   C8y C    18.7600  -16.6600
            8   C1x C    21.1400  -16.6600
            9   C7a C    19.5300  -18.6900
            10  C8y C    18.7600  -15.2600
            11  N4x N    17.6400  -17.2900
            12  C1y C    21.1400  -15.4000
            13  O7a O    18.0600  -19.1800
            14  O7a O    20.3700  -19.7400
            15  C8y C    16.4500  -15.2600
            16  C1x C    17.9900  -14.1400
            17  C8y C    16.4500  -16.6600
            18  C1x C    20.0200  -14.7700
            19  C1a C    17.2200  -20.5800
            20  C8x C    15.2600  -14.6300
            21  C1x C    18.7600  -13.1600
            22  C8x C    15.2600  -17.2900
            23  N1y N    20.0200  -13.5100
            24  C8x C    14.2100  -15.2600
            25  C8x C    14.2100  -16.6600
            26  C1x C    21.1400  -12.7400
            27  C1z C    22.2600  -13.3700
            28  C1x C    22.2600  -14.5600
            29  O1a O    23.5200  -12.6700
            30  C1b C    23.4724  -14.0700
            31  C1a C    23.4725  -15.4698
            32  C1z C    27.4400  -19.6000
            33  C1y C    28.5600  -18.9000
            34  C1y C    27.4400  -20.8600
            35  C1x C    26.6000  -18.4800
            36  C1z C    29.6800  -19.6000
            37  N1y N    28.5600  -17.5700
            38  C1z C    28.5600  -21.5600
            39  N1y N    26.3200  -21.5600
            40  C8y C    25.2000  -20.8600
            41  C1x C    27.2300  -17.5700
            42  C1y C    29.6800  -20.8600
            43  C2x C    30.8700  -18.9000
            44  C1b C    30.8000  -20.2300
            45  C1x C    29.6800  -16.9400
            46  C7a C    29.4700  -22.6800
            47  O1a O    28.0700  -23.4500
            48  C1a C    26.3200  -22.8900
            49  O7a O    33.0400  -22.1900
            50  C2x C    30.8700  -17.5700
            51  C1a C    31.9200  -19.6000
            52  O7a O    29.4700  -24.0100
            53  O7a O    30.8000  -22.1900
            54  C1a C    30.6600  -24.7100
            55  C1a C    35.4900  -22.1900
            56  C7a C    34.2300  -21.4900
            57  O7a O    34.2300  -20.0900
            58  C8y C    25.2000  -19.6000
            59  C8x C    24.0800  -18.9700
            60  C8x C    24.0800  -21.5600
            61  C8y C    22.9600  -19.6000
            62  C8y C    22.9600  -20.9300
            63  O2a O    21.8400  -21.5600
            64  C1a C    20.7200  -20.9300
BOND        71
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1 #Up
            8     7  10 2
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 2
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   12  18 1 #Down
            17   12  28 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   23  18 1 #Down
            23   20  24 2
            24   22  25 2
            25   23  26 1
            26   15  17 2
            27   21  23 1
            28   27  26 1
            29   24  25 1
            30   27  28 1
            31   27  29 1 #Up
            32   27  30 1 #Down
            33   30  31 1
            34   32  33 1
            35   32  34 1
            36   32  35 1 #Up
            37   33  36 1
            38   33  37 1
            39   34  38 1
            40   34  39 1
            41   35  41 1
            42   36  42 1
            43   36  43 1
            44   36  44 1 #Down
            45   37  45 1
            46   38  46 1 #Down
            47   38  47 1 #Up
            48   39  48 1
            49   42  49 1 #Up
            50   43  50 2
            51   44  51 1
            52   46  52 1
            53   37  41 1
            54   38  42 1
            55   39  40 1
            56   45  50 1
            57   46  53 2
            58   52  54 1
            59   55  56 1
            60   49  56 1
            61   56  57 2
            62   58  59 1
            63   40  60 1
            64   59  61 2
            65   60  62 2
            66   62  63 1
            67   63  64 1
            68   61  62 1
            69   58  32 1
            70   58  40 2
            71    6  61 1 #Down


entry: D01069
name: --- - Cilazapril (JAN/USAN) - Inhibace (TN)
formula: C22H31N3O5. H2O
activity: Antihypertensive
remark: Therapeutic category: 2144
kcf:
ATOM        31
            1   C1x C    19.1800  -19.8800
            2   N1y N    18.3400  -18.7600
            3   N1y N    18.6900  -17.4300
            4   C5x C    19.9500  -16.8700
            5   C1x C    20.5800  -19.8800
            6   C1y C    21.2100  -17.5000
            7   C1x C    21.4900  -18.8300
            8   C1y C    17.6400  -16.4500
            9   C1x C    16.3100  -16.8700
            10  C1x C    15.9600  -18.2000
            11  C1x C    17.0100  -19.1800
            12  C6a C    17.9490  -15.0845
            13  O6a O    19.2686  -14.6742
            14  O6a O    16.8878  -14.1042
            15  O5x O    19.9818  -15.4704
            16  C7a C    23.9149  -18.8300
            17  C1c C    23.9149  -17.4300
            18  N1b N    22.7024  -16.7300
            19  C1b C    25.1460  -16.7190
            20  C1b C    26.3512  -17.4147
            21  C8y C    27.5335  -16.7319
            22  O7a O    25.1460  -19.5410
            23  O7a O    22.7214  -19.5192
            24  C1b C    26.3512  -18.8453
            25  C1a C    27.5335  -19.5281
            26  C8x C    28.7275  -17.4212
            27  C8x C    29.9399  -16.7212
            28  C8x C    29.9399  -15.3212
            29  C8x C    28.7460  -14.6319
            30  C8x C    27.5335  -15.3319
            31  O0  O    32.2000  -18.4800
BOND        32
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    8  12 1 #Up
            14   12  13 2
            15   12  14 1
            16    4  15 2
            17   17  16 1 #Up
            18   17  18 1
            19    6  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   16  22 1
            24   16  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   21  30 1


entry: D01070
name: --- - Candoxatril (JAN/USAN)
formula: C29H41NO7
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        37
            1   C1z C    26.0603  -15.7598
            2   C1x C    27.1997  -14.9468
            3   C1x C    26.7746  -13.6089
            4   C1x C    25.3711  -13.6009
            5   C1x C    24.9333  -14.9303
            6   O2a O    22.4351  -13.6423
            7   C1b C    23.6436  -14.3482
            8   C1c C    23.6365  -15.7476
            9   C1b C    24.8449  -16.4535
            10  C7a C    22.4209  -16.4413
            11  O7a O    21.2126  -15.7354
            12  O7a O    22.4139  -17.8407
            13  C5a C    27.2688  -16.4657
            14  N1b N    28.4842  -15.7721
            15  O5a O    27.3316  -17.8651
            16  C1y C    29.6926  -16.4779
            17  C1x C    29.6794  -17.8768
            18  C1x C    30.8879  -18.5829
            19  C1y C    32.1033  -17.8892
            20  C1x C    32.1104  -16.4898
            21  C1x C    30.9019  -15.7839
            22  C6a C    33.3117  -18.5951
            23  C8y C    19.9970  -16.4290
            24  C8x C    18.7857  -15.7302
            25  C8x C    18.7716  -18.5291
            26  C8x C    19.9870  -17.8355
            27  C8y C    17.5631  -17.8232
            28  C8y C    17.5760  -16.4172
            29  C1x C    16.2427  -15.9705
            30  C1x C    15.4132  -17.1004
            31  C1x C    16.2220  -18.2455
            32  C1b C    21.2426  -14.3233
            33  C1b C    20.0214  -13.6102
            34  O2a O    18.8175  -14.2970
            35  C1a C    17.6108  -13.5919
            36  O6a O    34.5230  -17.9040
            37  O6a O    33.3042  -20.0199
BOND        40
            1     4   5 1
            2    16  14 1 #Up
            3     6   7 1
            4     5   1 1
            5     8   7 1 #Down
            6     8   9 1
            7    16  17 1
            8    17  18 1
            9    18  19 1
            10   19  20 1
            11   20  21 1
            12   21  16 1
            13    1   2 1
            14   19  22 1 #Up
            15    8  10 1
            16   10  11 1
            17    2   3 1
            18   11  23 1
            19   10  12 2
            20    9   1 1
            21   23  24 2
            22   24  28 1
            23   27  25 1
            24   25  26 2
            25   26  23 1
            26    1  13 1
            27    3   4 1
            28   13  14 1
            29   13  15 2
            30   27  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  27 1
            35    6  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   22  36 1
            40   22  37 2


entry: D01072
name: --- - Chloramphenicol palmitate (JP15/USP) - Chloromycetin palmitate (TN)
formula: C27H42Cl2N2O6
activity: Antibacterial; Antirickettsial
remark: Same as: C11726 Therapeutic category: 6151
kcf:
ATOM        37
            1   C8y C    24.7043  -14.8514
            2   C1c C    24.7036  -16.2312
            3   C8x C    23.5173  -14.1459
            4   C8x C    25.9162  -14.1473
            5   C1c C    25.8976  -16.9254
            6   O1a O    23.5032  -16.9185
            7   C8x C    23.5180  -12.7543
            8   C8x C    25.9169  -12.7557
            9   N1b N    27.0853  -16.2383
            10  C1b C    25.8829  -19.5653
            11  C8y C    24.7058  -12.0743
            12  C5a C    28.2790  -16.9326
            13  O7a O    24.6894  -20.2523
            14  N2b N    24.7067  -10.6874 #+
            15  C1c C    29.4726  -16.2523
            16  O5a O    28.2783  -18.3125
            17  O3a O    23.5197  -10.0002
            18  O0  O    25.8956   -9.9900 #-
            19  X   Cl   30.6664  -16.9395
            20  X   Cl   29.4791  -14.8656
            21  C7a C    23.4851  -19.5521
            22  C1b C    22.3063  -20.2278
            23  C1b C    21.1148  -19.5348
            24  O7a O    23.4889  -18.1303
            25  C1a C    19.9213  -20.2190
            26  C1b C    22.3063  -20.2278
            27  C1b C    21.1148  -19.5348
            28  C1b C    22.3063  -20.2278
            29  C1b C    21.1148  -19.5348
            30  C1b C    22.3063  -20.2278
            31  C1b C    21.1148  -19.5348
            32  C1b C    22.3063  -20.2278
            33  C1b C    21.1148  -19.5348
            34  C1b C    22.3063  -20.2278
            35  C1b C    21.1148  -19.5348
            36  C1b C    22.3063  -20.2278
            37  C1b C    21.1148  -19.5348
BOND        37
            1    15  19 1
            2    15  20 1
            3     8  11 1
            4     1   2 1
            5     1   3 2
            6     1   4 1
            7     2   5 1
            8     2   6 1 #Down
            9     3   7 1
            10    4   8 2
            11    5   9 1
            12    5  10 1
            13    7  11 2
            14    9  12 1
            15   10  13 1
            16   11  14 1
            17   12  15 1
            18   12  16 2
            19   14  17 2
            20   14  18 1
            21   13  21 1
            22   21  24 2
            23   21  22 1
            24   22  23 1
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  25 1


entry: D01073
name: --- - Clindamycin phosphate (JP15/USP) - Cleocin T (TN) - Dalacin-S (TN)
formula: C18H34ClN2O8PS
activity: Antibacterial
remark: Same as: C11728 Therapeutic category: 2634 6112
kcf:
ATOM        31
            1   C1y C    29.5207  -13.9292
            2   C1y C    29.5207  -15.3311
            3   C1y C    30.7357  -16.0320
            4   C1y C    31.9507  -15.3311
            5   C1y C    31.9507  -13.9292
            6   O2x O    30.7357  -13.2283
            7   S2a S    33.1656  -13.2283
            8   C1a C    33.1656  -11.8265
            9   O2b O    33.1656  -16.0320
            10  O1a O    30.7357  -17.4340
            11  O1a O    28.3058  -16.0320
            12  C1c C    28.3058  -13.2283
            13  N1b N    27.0908  -13.9292
            14  C1c C    28.3058  -11.8265
            15  X   Cl   27.0908  -11.1255
            16  C1a C    29.5207  -11.1255
            17  C5a C    25.8759  -13.2283
            18  C1y C    24.6609  -13.9292
            19  O5a O    25.8759  -11.8265
            20  N1y N    23.5347  -13.1342
            21  C1x C    22.4153  -13.9571
            22  C1y C    22.8622  -15.2867
            23  C1x C    24.2461  -15.2798
            24  C1a C    23.5347  -11.7342
            25  C1b C    22.1683  -16.5027
            26  C1b C    20.7902  -16.5098
            27  C1a C    20.0921  -17.7337
            28  P1b P    34.3894  -15.3249
            29  O1c O    35.6019  -14.6249
            30  O3b O    33.6867  -14.1081
            31  O1c O    35.0869  -16.5325
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 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   28  31 1


entry: D01074
name: --- - Hetacillin (USAN) - Versapen (TN)
formula: C19H23N3O4S
activity: Antibacterial
remark: Same as: C11729 Therapeutic category: 6131
comment: semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        27
            1   C1y C    27.5800  -15.5697
            2   C5x C    27.5800  -16.9415
            3   N1y N    28.9517  -16.9415
            4   C1y C    28.9517  -15.5697
            5   C1y C    30.2548  -17.3528
            6   C1z C    31.0776  -16.2554
            7   S2x S    30.2548  -15.1581
            8   C1a C    32.0379  -17.2156
            9   C1a C    32.0379  -15.2953
            10  C6a C    30.7348  -18.6559
            11  O6a O    32.1064  -18.6559
            12  O6a O    29.9117  -19.7531
            13  N1y N    26.4141  -14.8838
            14  C5x C    25.2482  -15.5697
            15  O5x O    26.4141  -17.6272
            16  O5x O    25.2482  -16.9415
            17  C1y C    24.0575  -14.8886
            18  C8y C    22.8933  -15.5674
            19  N1x N    24.0575  -13.5204
            20  C8x C    21.7083  -14.8833
            21  C8x C    20.5236  -15.5674
            22  C8x C    20.5236  -16.9357
            23  C8x C    21.7083  -17.6198
            24  C8x C    22.8933  -16.9357
            25  C1z C    26.4136  -13.4899
            26  C1a C    27.3843  -12.5059
            27  C1a C    25.8814  -12.2399
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1


entry: D01077
name: --- - Atropine methonitrate (JAN) - Methylatropine nitrate (USAN) - Ekomine (TN)
formula: C18H26NO3. NO3
activity: Anticholinergic
remark: Therapeutic category: 1242
kcf:
ATOM        26
            1   N2b N    32.1276  -18.8381 #+
            2   O3a O    32.1276  -17.7275
            3   O0  O    30.8418  -19.6973 #-
            4   O0  O    33.4778  -19.5804 #-
            5   C1x C    18.2238  -19.1608
            6   C1x C    18.5519  -17.9891
            7   C1y C    19.3955  -18.8796
            8   C1y C    19.7236  -17.7079
            9   N2y N    18.4582  -16.3956 #+
            10  C1x C    21.2702  -18.8796
            11  C1x C    20.9890  -17.7079
            12  C1y C    22.3013  -19.4420
            13  O7a O    23.3793  -20.3325
            14  C7a C    24.5979  -20.3325
            15  C1c C    25.2072  -19.2545
            16  O7a O    25.2072  -21.4573
            17  C8y C    26.4258  -19.2545
            18  C1b C    24.5979  -18.2234
            19  O1a O    25.2072  -17.1455
            20  C8x C    27.1320  -20.4782
            21  C8x C    28.5320  -20.4785
            22  C8x C    29.2322  -19.2662
            23  C8x C    28.5261  -18.0425
            24  C8x C    27.1261  -18.0422
            25  C1a C    17.7091  -15.2114
            26  C1a C    17.2289  -17.0083
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 1 #Down
            12   13  14 1
            13   14  15 1
            14   14  16 2
            15   15  17 1
            16   15  18 1
            17   18  19 1
            18    8   9 1
            19   11  12 1
            20   17  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   17  24 1
            26    9  25 1
            27    9  26 1


entry: D01078
name: --- - Telithromycin - Ketek (TN) - TEL
formula: C43H65N5O10
remark: Same as: C12009 Therapeutic category: 6149
kcf:
ATOM        58
            1   C8y C    15.6470  -15.6350
            2   N5x N    16.0064  -16.9709
            3   C8x C    17.3878  -17.0441
            4   N4y N    17.8791  -15.7533
            5   C8x C    16.8061  -14.8782
            6   C8x C    12.0569  -13.5578
            7   N5x N    12.0569  -14.9429
            8   C8x C    13.2717  -15.6353
            9   C8y C    14.4577  -14.9429
            10  C8x C    14.4577  -13.5578
            11  C8x C    13.2717  -12.8723
            12  C1y C    29.6627  -18.8232
            13  C5x C    28.4503  -19.5243
            14  C1y C    29.6627  -17.4271
            15  C1y C    28.4503  -20.9204
            16  C1z C    28.4503  -16.7329
            17  C7x C    27.2587  -21.6215
            18  C1x C    28.4503  -15.3311
            19  O7x O    26.0407  -20.9204
            20  C1y C    27.2587  -14.6357
            21  C1y C    26.0407  -19.5243
            22  C5x C    26.0407  -15.3311
            23  C1y C    26.0407  -16.7329
            24  O5x O    27.2569  -18.8262
            25  C1a C    29.6627  -21.6178
            26  O7x O    27.2601  -23.0195
            27  C1z C    24.8308  -18.8239
            28  C1y C    24.8281  -17.4271
            29  N1y N    22.7361  -17.0041
            30  C7x C    21.9188  -18.1333
            31  O7x O    22.7407  -19.2521
            32  C1a C    24.4652  -20.1606
            33  C1a C    24.8186  -16.0408
            34  O5x O    24.8266  -14.6284
            35  C1a C    27.2601  -13.2406
            36  O2a O    29.1433  -15.2069
            37  C1a C    30.0097  -16.0980
            38  O2a O    31.4002  -17.2647
            39  C1y C    32.8831  -17.8288
            40  C1y C    34.1847  -17.1364
            41  O2x O    32.9321  -19.2316
            42  C1y C    35.3815  -17.8429
            43  O1a O    34.1986  -15.7447
            44  C1y C    34.1554  -19.9557
            45  C1x C    35.3797  -19.2562
            46  N1c N    36.5950  -17.1537
            47  C1a C    34.1499  -21.3506
            48  C1a C    37.7996  -17.8612
            49  C1a C    36.6011  -15.7596
            50  C1a C    30.8841  -19.5212
            51  C1b C    22.7269  -15.6097
            52  C1b C    21.5191  -14.9203
            53  C1b C    20.3202  -15.6255
            54  C1b C    19.1051  -14.9362
            55  O7x O    20.5361  -18.1362
            56  C1b C    25.0516  -20.4927
            57  C1a C    25.0445  -21.8706
            58  C1a C    29.1431  -13.7937
BOND        62
            1     9   1 1
            2    10  11 1
            3    11   6 2
            4     6   7 1
            5     7   8 2
            6     1   2 1
            7     2   3 2
            8     3   4 1
            9     4   5 1
            10    5   1 2
            11    8   9 1
            12    9  10 2
            13   22  34 2
            14   15  17 1
            15   20  35 1 #Down
            16   16  18 1
            17   16  36 1 #Down
            18   17  19 1
            19   16  37 1 #Up
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   21  27 1
            24   22  23 1
            25   23  28 1
            26   13  24 2
            27   15  25 1 #Up
            28   17  26 2
            29   39  38 1 #Up
            30   39  40 1
            31   39  41 1
            32   40  42 1
            33   40  43 1 #Down
            34   41  44 1
            35   42  45 1
            36   42  46 1 #Up
            37   44  47 1 #Up
            38   46  48 1
            39   46  49 1
            40   44  45 1
            41   14  38 1 #Down
            42   12  50 1 #Up
            43   29  51 1
            44   51  52 1
            45   52  53 1
            46   12  13 1
            47   53  54 1
            48   27  28 1
            49   28  29 1 #Down
            50   29  30 1
            51   30  31 1
            52   27  31 1 #Up
            53   12  14 1
            54   30  55 2
            55   27  32 1 #Down
            56   21  56 1 #Up
            57   13  15 1
            58   56  57 1
            59   23  33 1 #Down
            60   14  16 1
            61   36  58 1
            62    4  54 1


entry: D01080
name: --- - Daptomycin (USAN) - Cubicin (TN)
formula: C72H101N17O26
activity: Antibacterial
remark: Same as: C12013 Therapeutic category: 6119
kcf:
ATOM        115
            1   C1a C    10.6149  -20.8600
            2   C1b C    11.8973  -20.1600
            3   C1b C    13.1097  -20.8600
            4   C5a C    14.3222  -20.1600
            5   N1b N    15.5346  -20.8600
            6   C1c C    16.7470  -20.1600
            7   C5a C    17.9595  -20.8600
            8   O5a O    14.3222  -18.7603
            9   C1b C    16.7470  -18.4101
            10  C8y C    17.9467  -17.7174
            11  C8x C    19.0922  -18.5236
            12  N4x N    20.2109  -17.6819
            13  C8y C    19.7561  -16.3578
            14  C8y C    18.3563  -16.3812
            15  C8x C    20.4357  -15.1338
            16  C8x C    19.7155  -13.9333
            17  C8x C    18.3157  -13.9567
            18  C8x C    17.6361  -15.1807
            19  N1b N    19.1946  -20.1466
            20  C1c C    20.4019  -20.8434
            21  C5a C    21.5831  -20.1611
            22  N1b N    22.7777  -20.8508
            23  C1c C    23.9653  -20.1649
            24  O5a O    17.9596  -22.2597
            25  O5a O    21.5829  -18.7602
            26  C1b C    20.4025  -22.6796
            27  C5a C    25.1566  -20.8527
            28  N1b N    26.3458  -20.1659
            29  C1y C    27.5364  -20.8532
            30  C1y C    28.7260  -20.1661
            31  O7x O    29.9163  -20.8533
            32  C5a C    21.5908  -23.3654
            33  N1a N    22.7736  -22.6821
            34  O5a O    21.5914  -24.7796
            35  C1b C    23.9652  -17.7802
            36  C6a C    25.1587  -17.0910
            37  O6a O    26.3449  -17.7758
            38  O6a O    25.1588  -15.6803
            39  O5a O    25.1569  -22.2597
            40  C5x C    27.5366  -25.2697
            41  N1x N    28.7292  -25.9582
            42  O5x O    26.3043  -25.9816
            43  C1x C    29.9146  -25.2737
            44  C5x C    31.1261  -25.9752
            45  N1x N    32.3394  -25.2766
            46  C1y C    32.3411  -20.8562
            47  C7x C    31.1296  -20.1548
            48  C1y C    33.5510  -25.9781
            49  C5x C    34.7643  -25.2796
            50  C5x C    34.7660  -20.8592
            51  N1x N    33.5544  -20.1577
            52  N1x N    35.9759  -25.9811
            53  C1y C    37.1892  -25.2825
            54  N1x N    37.1909  -20.8621
            55  C1y C    35.9793  -20.1607
            56  C5x C    38.4008  -25.9840
            57  N1x N    39.6140  -25.2855
            58  C1y C    39.6158  -20.8651
            59  C5x C    38.4042  -20.1636
            60  C1y C    40.8256  -25.9869
            61  C5x C    42.0389  -25.2884
            62  C5x C    42.0406  -20.8680
            63  N1x N    40.8290  -20.1665
            64  C1a C    28.7259  -18.7602
            65  O7x O    31.1313  -18.7601
            66  O5x O    34.7643  -22.2598
            67  C1b C    32.3411  -18.1262
            68  C5a C    33.5511  -17.4277
            69  O5a O    34.7486  -18.1192
            70  C8y C    33.5511  -16.0302
            71  C8x C    34.7477  -15.3392
            72  C8x C    34.7476  -13.9392
            73  C8x C    33.5351  -13.2393
            74  C8x C    32.3386  -13.9302
            75  C8y C    32.3387  -15.3302
            76  N1a N    31.1274  -16.0297
            77  C1c C    35.9810  -17.7800
            78  C1b C    37.1935  -17.0819
            79  C1a C    34.7687  -17.0781
            80  C6a C    37.1953  -15.6802
            81  O5x O    38.4058  -18.7602
            82  C1b C    39.6141  -22.2600
            83  N1x N    43.2510  -25.9890
            84  C1y C    44.4638  -25.2896
            85  N1x N    44.4655  -20.8692
            86  C1x C    43.2534  -20.1686
            87  O1a O    40.8301  -22.9640
            88  O5x O    31.1245  -27.3698
            89  O5x O    34.7658  -23.8702
            90  C1b C    33.5492  -27.4399
            91  O5x O    38.3994  -27.3697
            92  O5x O    42.0396  -22.2597
            93  O5x O    42.0397  -23.8703
            94  C1a C    40.8238  -27.3699
            95  C1b C    34.7463  -28.1332
            96  C1b C    35.9369  -27.4478
            97  N1a N    37.1249  -28.1358
            98  C1b C    37.1911  -23.5902
            99  C6a C    38.3886  -22.9007
            100 O6a O    39.5740  -23.5872
            101 O6a O    38.3906  -21.4903
            102 C5x C    45.3755  -23.0392
            103 O5x O    46.7600  -23.0395
            104 C1b C    45.6571  -26.1191
            105 C6a C    46.8608  -25.4246
            106 O6a O    38.3896  -14.9925
            107 O6a O    35.9648  -14.9676
            108 O6a O    48.0436  -26.1080
            109 O6a O    46.8616  -24.0104
            110 C1b C    11.8973  -20.1600
            111 C1b C    13.1097  -20.8600
            112 C1b C    11.8973  -20.1600
            113 C1b C    13.1097  -20.8600
            114 C1b C    11.8973  -20.1600
            115 C1b C    13.1097  -20.8600
BOND        118
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     4   8 2
            5     6   9 1 #Up
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   10  14 1
            12   13  15 2
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16   14  18 2
            17    7  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22    7  24 2
            23   21  25 2
            24   20  26 1 #Up
            25   23  27 1
            26   27  28 1
            27   29  28 1 #Up
            28   29  30 1
            29   30  31 1
            30   26  32 1
            31   32  33 1
            32   32  34 2
            33   23  35 1 #Up
            34   35  36 1
            35   36  37 1
            36   36  38 2
            37   27  39 2
            38   29  40 1
            39   40  41 1
            40   40  42 2
            41   41  43 1
            42   43  44 1
            43   44  45 1
            44   46  47 1
            45   31  47 1
            46   45  48 1
            47   48  49 1
            48   50  51 1
            49   46  51 1
            50   49  52 1
            51   52  53 1
            52   54  55 1
            53   50  55 1
            54   53  56 1
            55   56  57 1
            56   58  59 1
            57   54  59 1
            58   57  60 1
            59   60  61 1
            60   62  63 1
            61   58  63 1
            62   30  64 1 #Up
            63   47  65 2
            64   50  66 2
            65   46  67 1 #Up
            66   67  68 1
            67   68  69 2
            68   68  70 1
            69   70  71 2
            70   71  72 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   70  75 1
            75   75  76 1
            76   55  77 1
            77   77  78 1
            78   77  79 1 #Down
            79   78  80 1
            80   59  81 2
            81   58  82 1 #Down
            82   61  83 1
            83   83  84 1
            84   85  86 1
            85   62  86 1
            86   82  87 1
            87   44  88 2
            88   49  89 2
            89   48  90 1 #Down
            90   56  91 2
            91   62  92 2
            92   61  93 2
            93   60  94 1 #Up
            94   90  95 1
            95   95  96 1
            96   96  97 1
            97   53  98 1 #Up
            98   98  99 1
            99   99 100 1
            100  99 101 2
            101  85 102 1
            102 102 103 2
            103  84 102 1
            104 104 105 1
            105  84 104 1 #Down
            106  80 106 1
            107  80 107 2
            108 105 108 1
            109 105 109 2
            110   1   2 1
            111   2   3 1
            112   3 110 1
            113 110 111 1
            114 111 112 1
            115 112 113 1
            116 113 114 1
            117 114 115 1
            118 115   4 1


entry: D01081
name: --- - Zinc sulfate (JP15) - Zinc sulfate heptahydrate - Ophthazinc T (TN)
formula: 7H2O. SO4. Zn
activity: Astringent [ophthalmic]
remark: Therapeutic category: 1319 2649
comment: Component of Dental iodine glycerin [DR:D04880], Elemenmic (TN), Neoglycerol (TN)
kcf:
ATOM        13
            1   S4a S    20.5609  -17.8903
            2   O3c O    20.5538  -16.4903
            3   O3c O    20.5538  -19.2903
            4   O0  O    21.9609  -17.8903 #-
            5   O0  O    19.1609  -17.8903 #-
            6   Z   Zn   16.4656  -17.9532 #2+
            7   O0  O    25.6900  -17.7100
            8   O0  O    25.6900  -17.7100
            9   O0  O    25.6900  -17.7100
            10  O0  O    25.6900  -17.7100
            11  O0  O    25.6900  -17.7100
            12  O0  O    25.6900  -17.7100
            13  O0  O    25.6900  -17.7100
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D01082
name: --- - Calcium pantothenate (JP15/USP) - Calpan (TN)
formula: (C9H16NO5)2. Ca
activity: Vitamin [enzyme co-factor]
remark: Therapeutic category: 3133
comment: Component of Cinal (TN), Pancal (TN)
kcf:
ATOM        31
            1   C1c C    23.1273  -12.6153
            2   C1d C    21.9102  -13.3140
            3   C5a C    24.3385  -13.3140
            4   O1a O    23.1273  -11.2177
            5   C1b C    20.6991  -12.6153
            6   C1a C    20.6991  -14.0186
            7   C1a C    23.1273  -14.0186
            8   N1b N    25.5438  -12.6153
            9   O5a O    24.3385  -14.7116
            10  O1a O    19.4820  -13.3140
            11  C1b C    26.7609  -13.3140
            12  C1b C    27.9722  -12.6153
            13  C6a C    29.1833  -13.3140
            14  O0  O    30.4003  -12.6153 #-
            15  O6a O    29.1833  -14.7116
            16  Z   Ca   33.2013  -12.9750 #2+
            17  C1c C    23.1273  -12.6153
            18  C1d C    21.9102  -13.3140
            19  C1b C    20.6991  -12.6153
            20  O1a O    19.4820  -13.3140
            21  C1a C    20.6991  -14.0186
            22  C1a C    23.1273  -14.0186
            23  C5a C    24.3385  -13.3140
            24  N1b N    25.5438  -12.6153
            25  C1b C    26.7609  -13.3140
            26  C1b C    27.9722  -12.6153
            27  C6a C    29.1833  -13.3140
            28  O0  O    30.4003  -12.6153 #-
            29  O6a O    29.1833  -14.7116
            30  O5a O    24.3385  -14.7116
            31  O1a O    23.1273  -11.2177
BOND        28
            1    13  14 1
            2    13  15 2
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Up
            6     2   5 1
            7     2   6 1
            8     2   7 1
            9     3   8 1
            10    3   9 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   27  28 1
            16   27  29 2
            17   17  18 1
            18   17  23 1
            19   17  31 1 #Up
            20   18  19 1
            21   18  21 1
            22   18  22 1
            23   23  24 1
            24   23  30 2
            25   19  20 1
            26   24  25 1
            27   25  26 1
            28   26  27 1


entry: D01083
name: --- - Calcium hydroxide (JP15/USP) - Calkyl (TN)
formula: CaH2O2
activity: Astringent
remark: Same as: C12277 Therapeutic category: 2649 2750
comment: Component of Calvital powder (TN)
kcf:
ATOM        3
            1   Z   Ca   18.6306  -14.5070
            2   O1a O    17.2306  -14.5070
            3   O1a O    20.5206  -14.5070
BOND        2
            1     1   2 1
            2     1   3 1


entry: D01084
name: --- - Talc (JP15/USP) - Sclerosol (TN)
formula: 4SiO3. 3Mg
activity: Dusting powder; Pharmaceutic aid [tablet and/or capsule lubricant]
remark: Therapeutic category: 5100 7113
kcf:
ATOM        19
            1   Z   Si   -3.4085  -13.1198
            2   O0  O    -4.1407  -12.7271
            3   O0  O    -3.3827  -13.9444 #-
            4   O0  O    -2.7073  -12.6851 #-
            5   Z   Si   -3.3517  -16.3119
            6   O0  O    -4.0844  -16.7036
            7   O0  O    -2.6511  -16.7475 #-
            8   O0  O    -3.3247  -15.4873 #-
            9   Z   Si    0.7134  -16.2702
            10  O0  O     1.4236  -16.7014
            11  O0  O     0.7317  -15.4454 #-
            12  O0  O    -0.0100  -16.6668 #-
            13  Z   Si    0.6555  -13.0156
            14  O0  O     1.3794  -12.6079
            15  O0  O    -0.0545  -12.5955 #-
            16  O0  O     0.6467  -13.8406 #-
            17  Z   Mg   -1.5792  -13.9167 #2+
            18  Z   Mg   -0.8292  -15.3333 #2+
            19  Z   Mg   -2.2875  -15.2917 #2+
BOND        12
            1     5   8 1
            2     1   2 2
            3     9  10 2
            4     9  11 1
            5     1   3 1
            6     9  12 1
            7     1   4 1
            8    13  14 2
            9    13  15 1
            10   13  16 1
            11    5   6 2
            12    5   7 1


entry: D01085
name: --- - Saccharin (JP15/NF) - Sweeta (TN)
formula: C7H5NO3S
activity: Pharmaceutic aid [flavor]
remark: Therapeutic category: 7149
kcf:
ATOM        12
            1   C8y C    25.6986  -16.8988
            2   C8y C    25.6924  -18.2957
            3   S2x S    27.0193  -18.7311
            4   N1x N    27.8410  -17.6033
            5   C5x C    27.0293  -16.4683
            6   C8x C    23.2725  -18.3002
            7   C8x C    24.4857  -18.9985
            8   C8x C    24.4891  -16.1970
            9   C8x C    23.2742  -16.8995
            10  O5x O    27.3846  -15.1051
            11  O3c O    26.1249  -19.8165
            12  O3c O    28.3467  -19.1863
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     6   7 2
            5     7   2 1
            6     1   8 1
            7     8   9 2
            8     9   6 1
            9     4   5 1
            10    5  10 2
            11    5   1 1
            12    3  11 2
            13    3  12 2


entry: D01086
name: --- - Ethyl vanillin (NF)
formula: C9H10O3
activity: Pharmaceutic aid [flavor]
remark: Therapeutic category: 7149
kcf:
ATOM        12
            1   C8x C    18.7854  -16.6459
            2   C8x C    18.7699  -18.0469
            3   C8y C    19.9764  -18.7574
            4   C8y C    21.1984  -18.0739
            5   C8x C    21.2139  -16.6728
            6   C8y C    20.0074  -15.9553
            7   C4a C    20.0230  -14.5543
            8   O2a O    22.3974  -18.7889
            9   O1a O    19.9608  -20.1584
            10  O4a O    21.2450  -13.8708
            11  C1b C    23.6134  -18.1082
            12  C1a C    24.8173  -18.8193
BOND        12
            1     6   1 2
            2     6   7 1
            3     1   2 1
            4     4   8 1
            5     2   3 2
            6     3   9 1
            7     3   4 1
            8     7  10 2
            9     4   5 2
            10    8  11 1
            11    5   6 1
            12   11  12 1


entry: D01088
name: --- - Pemirolast potassium (JAN/USAN) - Alegysal (TN) - Pemilaston (TN)
formula: C10H7KN6O
activity: Anti-allergic; Inhibitor [mediator release]
remark: Therapeutic category: 1319 4490
kcf:
ATOM        18
            1   N5x N    28.3296  -21.9084
            2   N5x N    28.7654  -20.5779
            3   N4y N    27.6297  -19.7518
            4   C8y C    26.4941  -20.5779
            5   N5x N    26.9297  -21.9084
            6   C8y C    25.2847  -19.8726
            7   C8x C    20.4426  -18.4624
            8   C8x C    20.4426  -19.8623
            9   C8x C    21.6579  -20.5622
            10  C8y C    21.6579  -17.7624
            11  C8y C    22.8660  -18.4624
            12  N4y N    22.8601  -19.8623
            13  C8y C    24.0694  -20.5675
            14  C8x C    25.2907  -18.4727
            15  N5x N    24.0813  -17.7677
            16  Z   K    27.6297  -18.3519
            17  O5x O    24.0635  -21.9674
            18  C1a C    21.6596  -16.3625
BOND        20
            1     9  12 1
            2    11  10 1
            3    10   7 2
            4     5   1 1
            5     1   2 2
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 1
            10   13   6 1
            11    6  14 2
            12   14  15 1
            13   15  11 2
            14    6   4 1
            15    4   5 2
            16    3  16 1
            17    7   8 1
            18   13  17 2
            19    8   9 2
            20   10  18 1


entry: D01090
name: --- - Pamicogrel (JAN)
formula: C25H24N2O4S
kcf:
ATOM        32
            1   C8x C    19.9258  -19.0899
            2   C8y C    19.9258  -17.6920
            3   C8x C    21.1373  -16.9931
            4   C8x C    22.3488  -17.6920
            5   C8y C    22.3488  -19.0899
            6   C8x C    21.1373  -19.7888
            7   C8y C    19.9258  -23.5164
            8   C8x C    19.9258  -22.1186
            9   C8x C    21.1373  -21.4196
            10  C8y C    22.3488  -22.1186
            11  C8x C    22.3488  -23.5164
            12  C8x C    21.1373  -24.2153
            13  C8y C    25.6104  -20.5809
            14  C8y C    27.0083  -20.5809
            15  N4y N    27.8470  -19.4626
            16  C8x C    29.1983  -19.8820
            17  C8x C    29.1983  -21.2798
            18  C8x C    27.8470  -21.6992
            19  S2x S    24.8183  -21.7458
            20  C8y C    23.4671  -21.2798
            21  C8y C    23.4671  -19.8820
            22  N5x N    24.8183  -19.4626
            23  O2a O    18.7144  -24.2153
            24  C1a C    17.5028  -23.5164
            25  O2a O    18.7144  -16.9931
            26  C1a C    17.5028  -17.6920
            27  C1b C    27.8470  -18.0648
            28  C7a C    29.0585  -17.3658
            29  O7a O    29.0585  -15.9680
            30  O7a O    30.2700  -18.0648
            31  C1b C    31.4814  -17.3193
            32  C1a C    32.6930  -18.0182
BOND        35
            1    14  15 1
            2    15  16 1
            3    16  17 2
            4    17  18 1
            5    18  14 2
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   13  19 1
            11   19  20 1
            12   20  21 2
            13   21  22 1
            14   22  13 2
            15   20  10 1
            16   21   5 1
            17   10  11 1
            18    7  23 1
            19   11  12 2
            20   23  24 1
            21   12   7 1
            22    2  25 1
            23    6   1 1
            24   25  26 1
            25   15  27 1
            26   13  14 1
            27   27  28 1
            28    1   2 2
            29   28  29 2
            30    2   3 1
            31   28  30 1
            32    3   4 2
            33   30  31 1
            34    4   5 1
            35   31  32 1


entry: D01091
name: --- - Sodium thiosulfate (JP15/USP) - Sulfactol (TN) - Detoxol (TN)
formula: S2O3. 5H2O. 2Na
activity: Antidote [to cyanide poisoning]
remark: Same as: C12488 Therapeutic category: 3925 7190
comment: Component of Hypoethanol (TN)
kcf:
ATOM        12
            1   S4a S    23.2303  -18.4903
            2   O0  O    21.8271  -18.4903 #-
            3   S0  S    23.2303  -17.0934
            4   O0  O    24.6271  -18.4903 #-
            5   O3c O    23.2303  -19.8934
            6   Z   Na   19.5455  -18.5033 #+
            7   Z   Na   26.6155  -18.4412 #+
            8   O0  O    30.7300  -18.3400
            9   O0  O    30.7300  -18.3400
            10  O0  O    30.7300  -18.3400
            11  O0  O    30.7300  -18.3400
            12  O0  O    30.7300  -18.3400
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 2


entry: D01092
name: --- - Lanoconazole (JAN) - Latoconazole - Astat (TN)
formula: C14H10ClN3S2
remark: Therapeutic category: 2655
kcf:
ATOM        20
            1   C8x C    17.1888  -18.9717
            2   C8x C    17.1888  -20.4328
            3   C8x C    18.3962  -21.0578
            4   C8y C    19.5965  -20.3625
            5   C8y C    19.5965  -18.9717
            6   C8x C    18.3962  -18.2762
            7   X   Cl   20.8016  -21.0568
            8   C1y C    20.8014  -18.2771
            9   S2x S    22.1929  -18.2715
            10  C2y C    22.6257  -16.9495
            11  S2x S    21.4974  -16.1290
            12  C1x C    20.3693  -16.9495
            13  N4y N    23.8408  -14.8694
            14  C2c C    23.9038  -16.2602
            15  C3b C    25.0454  -16.9680
            16  C8x C    24.9882  -14.0445
            17  N5x N    24.5583  -12.6982
            18  C8x C    23.1450  -12.6910
            19  C8x C    22.7016  -14.0329
            20  N3a N    26.2688  -17.6873
BOND        22
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     4   7 1
            5     5   8 1
            6     5   6 2
            7     6   1 1
            8     1   2 2
            9    11  12 1
            10   12   8 1
            11    8   9 1
            12   13  14 1
            13   14  10 2
            14    9  10 1
            15   10  11 1
            16   14  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   15  20 3


entry: D01093
name: --- - Butenafine hydrochloride (JAN/USAN) - Mentax (TN) - Volley (TN)
formula: C23H27N. HCl
activity: Antifungal
remark: Same as: C12490 Therapeutic category: 2659
kcf:
ATOM        25
            1   C8x C    18.4139  -17.1211
            2   C8x C    18.4139  -18.5242
            3   C8x C    19.6290  -19.2258
            4   C8y C    20.8442  -18.5242
            5   C8y C    20.8442  -17.1211
            6   C8x C    19.6290  -16.4196
            7   C8x C    22.0593  -19.2258
            8   C8x C    23.2745  -18.5242
            9   C8x C    23.2745  -17.1211
            10  C8y C    22.0593  -16.4196
            11  C1b C    22.0593  -15.0164
            12  N1c N    23.2766  -14.3137
            13  C1b C    24.4758  -15.0062
            14  C1a C    23.2766  -12.9119
            15  C8y C    25.6653  -14.3195
            16  C8x C    26.8594  -15.0092
            17  C8x C    28.0746  -14.3077
            18  C8y C    28.0748  -12.9046
            19  C8x C    26.8807  -12.2150
            20  C8x C    25.6655  -12.9163
            21  C1d C    29.3024  -12.1959
            22  C1a C    30.5176  -11.4944
            23  C1a C    30.0065  -13.4155
            24  C1a C    28.6035  -10.9854
            25  X   Cl   30.3101  -17.1500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1


entry: D01095
name: --- - Tribenoside (JAN/USAN) - Hemocuron (TN)
formula: C29H34O6
activity: Sclerosing agent
remark: Therapeutic category: 2559
comment: Component of Borraza-G (TN)
kcf:
ATOM        35
            1   C1b C    30.4461  -17.1767
            2   C1a C    31.6620  -16.4828
            3   O2a O    29.2372  -16.4706
            4   C8y C    20.6611  -17.1523
            5   C8x C    19.4544  -16.4467
            6   C8x C    18.1685  -17.1406
            7   C8x C    18.2314  -18.5405
            8   C8x C    19.4403  -19.2466
            9   C8x C    20.6563  -18.5528
            10  C1c C    24.3019  -16.4706
            11  O2a O    23.0858  -17.1645
            12  C1y C    27.4694  -18.2320
            13  C1y C    27.9052  -16.9015
            14  O2x O    26.7694  -16.0754
            15  C1y C    25.6338  -16.9015
            16  C1y C    26.0694  -18.2320
            17  O2a O    25.2477  -19.3656
            18  O1a O    28.2910  -19.3656
            19  C1b C    24.2878  -15.0644
            20  O2a O    23.0684  -14.3766
            21  C1b C    21.8630  -15.0886
            22  C8y C    20.6436  -14.4009
            23  C8x C    20.6345  -13.0021
            24  C8x C    19.4150  -12.3143
            25  C8x C    18.2097  -13.0263
            26  C8x C    18.2238  -14.4263
            27  C8x C    19.4432  -15.1141
            28  C1b C    25.2352  -20.7632
            29  C8y C    24.0164  -21.4523
            30  C8x C    22.8160  -20.7388
            31  C8x C    21.5273  -21.4277
            32  C8x C    21.5846  -22.8277
            33  C8x C    22.7906  -23.5387
            34  C8x C    24.0093  -22.8496
            35  C1b C    21.8769  -16.4584
BOND        38
            1    12  18 1 #Down
            2     1   2 1
            3    10  19 1
            4    19  20 1
            5    10  11 1
            6    20  21 1
            7     1   3 1
            8    21  22 1
            9     4   5 2
            10    5   6 1
            11    6   7 2
            12    7   8 1
            13   12  13 1
            14   22  23 2
            15   23  24 1
            16   24  25 2
            17   25  26 1
            18   26  27 2
            19   27  22 1
            20   13  14 1
            21   17  28 1
            22   14  15 1
            23   28  29 1
            24   15  16 1
            25   16  12 1
            26    8   9 2
            27   16  17 1 #Up
            28   15  10 1 #Up
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  29 1
            35    9   4 1
            36   11  35 1
            37   35   4 1
            38   13   3 1 #Either


entry: D01096
name: --- - Hydroxyzine pamoate (JP15/USP) - Vistaril pamoate (TN) - Atarax-P (TN)
formula: C23H16O6. C21H27ClN2O2
activity: Tranquilizer [minor]
remark: Therapeutic category: 1179
kcf:
ATOM        55
            1   C8x C    33.9216  -16.0049
            2   C8x C    33.9216  -17.3788
            3   C8x C    35.1113  -18.0656
            4   C8x C    36.3012  -17.3788
            5   C8y C    36.3012  -16.0049
            6   C8y C    35.1113  -15.3180
            7   C8y C    37.4909  -15.3180
            8   C8y C    37.4909  -13.9441
            9   C8y C    36.3012  -13.2573
            10  C8x C    35.1113  -13.9441
            11  C1b C    39.3696  -16.1435
            12  C8y C    40.9559  -15.3280
            13  C8y C    42.1205  -16.0004
            14  C8y C    43.3103  -15.3134
            15  C8x C    43.3103  -13.9396
            16  C8y C    42.1456  -13.2672
            17  C8y C    40.9558  -13.9542
            18  C8x C    42.1205  -17.3742
            19  C8x C    43.3103  -18.0610
            20  C8x C    44.5000  -17.3741
            21  C8x C    44.5000  -16.0003
            22  C6a C    36.3012  -11.8836
            23  O6a O    37.5094  -11.1859
            24  O6a O    35.1299  -11.2073
            25  C6a C    42.1454  -11.8835
            26  O6a O    40.9699  -11.2050
            27  O6a O    43.3494  -11.1881
            28  O1a O    38.6826  -13.2561
            29  O1a O    39.7409  -13.2527
            30  C8x C    22.7711  -15.9341
            31  C8y C    22.7711  -17.3375
            32  C8x C    23.9865  -18.0392
            33  C8x C    25.2019  -17.3375
            34  C8y C    25.2019  -15.9341
            35  C8x C    23.9865  -15.2324
            36  C8x C    27.6326  -17.3375
            37  C8y C    27.6326  -15.9341
            38  C1c C    26.4173  -15.2324
            39  N1y N    26.4173  -13.8290
            40  C1x C    27.6347  -13.1261
            41  C1x C    27.6347  -11.7227
            42  N1y N    26.4193  -11.0210
            43  C1x C    25.2019  -11.7239
            44  C1x C    25.2019  -13.1273
            45  C8x C    28.8481  -18.0392
            46  C8x C    30.0634  -17.3375
            47  C8x C    30.0634  -15.9341
            48  C8x C    28.8481  -15.2324
            49  X   Cl   21.5558  -18.0392
            50  C1b C    26.4193   -9.6188
            51  C1b C    27.6352   -8.9168
            52  O2a O    28.8338   -9.6089
            53  C1b C    30.0239   -8.9220
            54  C1b C    31.2181   -9.6117
            55  O1a O    32.4105   -8.9233
BOND        60
            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    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   14  21 1
            25    9  22 1
            26   22  23 2
            27   22  24 1
            28   16  25 1
            29   25  26 2
            30   25  27 1
            31    8  28 1
            32   17  29 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   36  37 1
            40   37  38 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   39  44 1
            49   36  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   37  48 2
            54   31  49 1
            55   42  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1


entry: D01097
name: --- - Lazabemide hydrochloride (JAN/USAN) - Tempium (TN)
formula: C8H10ClN3O. HCl
activity: Treatment of Alzheimer's disease
remark: Therapeutic category: 1169
kcf:
ATOM        14
            1   C8x C    20.4784  -19.0125
            2   C8y C    20.4784  -20.4136
            3   C8x C    21.6947  -21.1142
            4   C8x C    22.9039  -20.4136
            5   C8y C    22.9039  -19.0125
            6   N5x N    21.6947  -18.3120
            7   C5a C    24.1179  -18.3128
            8   N1b N    25.3308  -19.0142
            9   O5a O    24.1189  -16.9117
            10  C1b C    26.5358  -18.3120
            11  C1b C    27.7458  -19.0125
            12  N1a N    28.9559  -18.3120
            13  X   Cl   19.2654  -21.1147
            14  X   Cl   32.6900  -18.3400
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     7   9 2
            5     2   3 1
            6     8  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10   11  12 1
            11    5   6 2
            12    2  13 1
            13    6   1 1


entry: D01098
name: --- - Maxacalcitol (JAN/USAN) - Prezios (TN) - Oxarol (TN)
formula: C26H42O4
remark: Therapeutic category: 2691 3112
activity:
Antipsoriatic [vitamin D analogue which inhibits proliferation of cultured keratincytes and induces terminal differentiation]

kcf:
ATOM        30
            1   C1y C    25.7643  -19.7559
            2   C1z C    25.7703  -18.3738
            3   C2y C    24.5687  -20.4558
            4   C1x C    28.1673  -19.7269
            5   C1y C    26.9716  -17.6796
            6   C1x C    24.5630  -17.6855
            7   C1a C    25.7527  -16.9797
            8   C2b C    24.5513  -21.7565
            9   C1x C    23.3790  -19.7676
            10  C1x C    28.1673  -18.3795
            11  C1c C    26.9775  -16.3325
            12  C1x C    23.3673  -18.3854
            13  C2b C    23.3847  -22.5088
            14  O2a O    28.1498  -15.6559
            15  C1a C    25.7703  -15.6326
            16  C2y C    22.1950  -21.8323
            17  C1b C    29.3162  -16.3441
            18  C2y C    22.1950  -20.4618
            19  C1x C    21.0052  -22.5147
            20  C1b C    30.4885  -15.6617
            21  C1y C    21.0052  -19.7852
            22  C2a C    22.1834  -19.0737
            23  C1y C    19.8329  -21.8323
            24  C1d C    31.6550  -16.3499
            25  C1x C    19.8329  -20.4618
            26  O1a O    20.9937  -18.3971
            27  O1a O    18.6315  -22.5147
            28  C1a C    32.8273  -15.6676
            29  C1a C    31.6493  -17.6972
            30  O1a O    32.8099  -17.0148
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   23  27 1 #Up
            27   24  28 1
            28   24  29 1
            29   24  30 1
            30    5  10 1
            31    9  12 1
            32   23  25 1


entry: D01099
name: --- - Iocarmic acid (JAN/USAN)
formula: C24H20I6N4O8
activity: Diagnostic aid [radiopaque medium]
kcf:
ATOM        42
            1   C8y C    16.1394  -15.4944
            2   C8y C    16.1394  -16.8945
            3   C8y C    17.3549  -17.5946
            4   C8y C    18.5633  -16.8945
            5   C8y C    18.5633  -15.4944
            6   C8y C    17.3549  -14.7943
            7   C6a C    17.3566  -13.3942
            8   O6a O    18.5700  -12.6956
            9   O6a O    16.1450  -12.6926
            10  X   I    14.9271  -14.7936
            11  X   I    19.7764  -14.7952
            12  X   I    17.3566  -18.9947
            13  N1b N    19.7764  -17.5937
            14  C5a C    14.9271  -17.5953
            15  N1b N    13.7144  -16.8957
            16  O5a O    14.9280  -18.9954
            17  C5a C    20.9883  -16.8927
            18  C1b C    22.2014  -17.5919
            19  O5a O    20.9873  -15.4925
            20  C1b C    23.4135  -16.8910
            21  C1b C    24.6266  -17.5900
            22  C1b C    25.8385  -16.8891
            23  C5a C    27.0516  -17.5883
            24  N1b N    28.2637  -16.8872
            25  O5a O    27.0527  -18.9884
            26  C8y C    29.4767  -17.5864
            27  C8y C    29.4770  -18.9800
            28  C8y C    30.6901  -19.6792
            29  C8y C    31.9021  -18.9781
            30  C8y C    31.9010  -17.5780
            31  C8y C    30.6881  -16.8789
            32  X   I    28.2648  -19.6805
            33  C6a C    30.6911  -21.0793
            34  O6a O    29.4791  -21.7802
            35  X   I    33.1152  -19.6773
            36  C5a C    33.1131  -16.8770
            37  O5a O    33.1121  -15.4769
            38  X   I    30.6839  -15.4788
            39  O6a O    31.9043  -21.7784
            40  N1b N    34.3262  -17.5763
            41  C1a C    34.3273  -18.9764
            42  C1a C    13.7135  -15.4956
BOND        43
            1    20  21 1
            2     4   5 1
            3    21  22 1
            4     5  11 1
            5    22  23 1
            6     5   6 2
            7    23  24 1
            8     3  12 1
            9    23  25 2
            10    6   1 1
            11   24  26 1
            12    4  13 1
            13    2  14 1
            14    6   7 1
            15   14  15 1
            16   26  27 2
            17   27  28 1
            18   28  29 2
            19   29  30 1
            20   30  31 2
            21   31  26 1
            22    1   2 2
            23   27  32 1
            24   14  16 2
            25   28  33 1
            26    7   8 1
            27   33  34 2
            28   13  17 1
            29   29  35 1
            30    2   3 1
            31   30  36 1
            32   17  18 1
            33   36  37 2
            34    7   9 2
            35   31  38 1
            36   17  19 2
            37   33  39 1
            38    3   4 2
            39   36  40 1
            40   18  20 1
            41   40  41 1
            42    1  10 1
            43   15  42 1


entry: D01100
name: --- - Pirenoxine (JP15) - Catalin-K (TN)
formula: C16H8N2O5
remark: Therapeutic category: 1319
kcf:
ATOM        23
            1   C8x C    19.1057  -20.1904
            2   C8x C    19.1057  -21.5935
            3   C8x C    20.3238  -22.2950
            4   C8x C    20.3238  -19.4888
            5   C8y C    21.5347  -20.1904
            6   C8y C    21.5285  -21.5935
            7   O2x O    22.7406  -22.3001
            8   N5x N    22.7527  -19.4939
            9   C8y C    23.9648  -20.2007
            10  C8y C    23.9521  -21.6001
            11  C8x C    25.1577  -22.3108
            12  C8y C    26.3759  -21.6220
            13  C8y C    25.1830  -19.5120
            14  C8y C    26.3819  -20.2254
            15  N5x N    27.6692  -19.5439
            16  C8y C    27.6178  -18.1490
            17  C8x C    26.4188  -17.4356
            18  C8y C    25.2016  -18.1170
            19  C6a C    28.8419  -17.4636
            20  O6a O    30.0478  -18.1811
            21  O6a O    28.8607  -16.0607
            22  O1a O    23.9958  -17.3993
            23  O5x O    27.5863  -22.3317
BOND        26
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  14 1
            5    13   9 1
            6     2   3 1
            7     3   6 2
            8     5   6 1
            9     6   7 1
            10    7  10 1
            11    9   8 2
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  13 1
            18    8   5 1
            19   16  19 1
            20    5   4 2
            21   19  20 1
            22    4   1 1
            23   19  21 2
            24   18  22 1
            25    1   2 2
            26   12  23 2


entry: D01101
name: --- - Bromperidol (JAN/USAN) - Impromen (TN)
formula: C21H23BrFNO2
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        26
            1   C1b C    19.8100  -17.5700
            2   C1b C    21.0000  -16.8700
            3   C1b C    22.1900  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.4400
            12  C8x C    28.2100  -15.4700
            13  C8x C    28.2100  -12.7400
            14  C8x C    29.4000  -14.7700
            15  C8y C    29.4000  -13.4400
            16  X   Br   30.6600  -12.7400
            17  C5a C    18.5500  -16.8700
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.5500  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1000  -19.6700
            22  C8y C    14.9100  -18.9700
            23  C8x C    14.9100  -17.5700
            24  C8x C    16.1000  -16.8700
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0424  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1


entry: D01102
name: --- - Esonarimod (JAN)
formula: C14H16O4S
kcf:
ATOM        19
            1   C8x C    16.9346  -17.3481
            2   C8y C    16.9346  -18.7492
            3   C8x C    18.1509  -19.4497
            4   C8x C    19.3600  -18.7492
            5   C8y C    19.3600  -17.3481
            6   C8x C    18.1509  -16.6476
            7   C5a C    20.5740  -16.6486
            8   C1b C    21.7867  -17.3500
            9   C1c C    22.9918  -16.6476
            10  C1b C    24.2018  -17.3481
            11  S2a S    25.4118  -16.6476
            12  C5a C    26.6218  -17.3481
            13  C1a C    27.8318  -16.6476
            14  O5a O    20.5750  -15.2476
            15  C6a C    22.9897  -15.2466
            16  O6a O    24.2019  -14.5443
            17  O6a O    21.7753  -14.5479
            18  O5a O    26.6218  -18.7492
            19  C1a C    15.7215  -19.4504
BOND        19
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4    10  11 1
            5     5   6 2
            6    11  12 1
            7     6   1 1
            8    12  13 1
            9     7  14 2
            10    5   7 1
            11    9  15 1
            12    1   2 2
            13   15  16 1
            14    7   8 1
            15   15  17 2
            16    2   3 1
            17   12  18 2
            18    8   9 1
            19    2  19 1


entry: D01103
name: --- - Trospium chloride (JAN/USAN) - Spasmoplex (TN) - Spasmex (TN)
formula: C25H30NO3. Cl
activity: Treatment of urinary incontinence
remark: Therapeutic category: 1231
kcf:
ATOM        30
            1   X   Cl   11.7779  -16.5523 #-
            2   N2y N    14.0700  -15.8200 #+
            3   C1x C    15.1900  -14.9800
            4   C1x C    14.7700  -13.6500
            5   C1x C    13.3700  -13.6500
            6   C1x C    12.9500  -15.0500
            7   O7a O    18.1300  -19.5300
            8   C1y C    17.4300  -18.3400
            9   C1x C    16.3800  -16.8000
            10  C1x C    16.3800  -17.8500
            11  C1y C    14.9100  -16.8000
            12  C1y C    14.8400  -17.8500
            13  C1x C    13.8600  -17.3600
            14  C1x C    13.3700  -18.4800
            15  C7a C    19.5300  -19.5300
            16  O7a O    20.2300  -20.7424
            17  C1d C    20.2300  -18.3176
            18  C8y C    21.8398  -18.3176
            19  C8y C    19.5396  -17.1221
            20  O1a O    20.9300  -17.1051
            21  C8x C    20.2251  -15.9347
            22  C8x C    19.5250  -14.7223
            23  C8x C    18.1250  -14.7224
            24  C8x C    17.4396  -15.9097
            25  C8x C    18.1396  -17.1221
            26  C8x C    22.5497  -19.5468
            27  C8x C    23.9497  -19.5466
            28  C8x C    24.6496  -18.3341
            29  C8x C    23.9397  -17.1049
            30  C8x C    22.5397  -17.1051
BOND        33
            1     3   4 1
            2     8   9 1
            3     8  10 1
            4     9  11 1
            5    10  12 1
            6    11   2 1
            7    11  13 1
            8    12  14 1
            9    12   2 1
            10   13  14 1
            11    8   7 1 #Down
            12    4   5 1
            13    5   6 1
            14    6   2 1
            15    2   3 1
            16    7  15 1
            17   15  16 2
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   18  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   18  30 1


entry: D01104
name: --- - Barnidipine hydrochloride (JAN) - Hypoca (TN)
formula: C27H29N3O6. HCl
remark: Therapeutic category: 2149
kcf:
ATOM        37
            1   C1b C    25.6682  -17.6897
            2   N1y N    24.4554  -16.9903
            3   C1x C    24.8899  -15.6640
            4   C1x C    23.7540  -14.8378
            5   C1y C    22.6182  -15.6640
            6   C1x C    23.0539  -16.9947
            7   C2y C    16.5561  -13.5665
            8   C2y C    16.5561  -14.9666
            9   C1y C    17.7716  -15.6667
            10  C2y C    18.9800  -14.9666
            11  C2y C    18.9800  -13.5665
            12  N1x N    17.7716  -12.8664
            13  C8y C    17.7733  -17.0669
            14  C8x C    16.5678  -17.7636
            15  C8x C    16.5695  -19.1637
            16  C8x C    17.7830  -19.8623
            17  C8y C    18.9948  -19.1607
            18  C8x C    18.9929  -17.7605
            19  C7a C    20.1930  -15.6657
            20  O7a O    20.1942  -17.0659
            21  O7a O    21.4051  -14.9648
            22  C1a C    20.1930  -12.8672
            23  C1a C    15.3438  -12.8657
            24  C7a C    15.3438  -15.6672
            25  O7a O    14.1308  -14.9678
            26  O7a O    15.3445  -17.0674
            27  C1a C    12.9187  -15.6686
            28  N2b N    20.2083  -19.8592 #+
            29  O0  O    20.2100  -21.2594 #-
            30  O3a O    21.7699  -18.8076
            31  C8y C    25.6691  -19.0899
            32  C8x C    24.4548  -19.7857
            33  C8x C    24.4554  -21.1859
            34  C8x C    25.6684  -21.8853
            35  C8x C    26.8807  -21.1846
            36  C8x C    26.8799  -19.7844
            37  X   Cl   29.5324  -17.7882
BOND        39
            1    17  18 1
            2    18  13 2
            3     3   4 1
            4    10  19 1
            5     4   5 1
            6    19  20 2
            7     7   8 2
            8    19  21 1
            9     5  21 1 #Up
            10    8   9 1
            11   11  22 1
            12    9  10 1
            13    7  23 1
            14   10  11 2
            15    8  24 1
            16   11  12 1
            17   24  25 1
            18   12   7 1
            19   24  26 2
            20    5   6 1
            21   25  27 1
            22    9  13 1 #Up
            23   17  28 1
            24    6   2 1
            25   28  29 1
            26   28  30 2
            27    1   2 1
            28    1  31 1
            29    2   3 1
            30   13  14 1
            31   14  15 2
            32   15  16 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  31 1
            39   16  17 2


entry: D01105
name: --- - Moperone hydrochloride (JAN) - Luvatren (TN)
formula: C22H26FNO2. HCl
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   X   Cl   34.2300  -16.3100
            2   C1b C    18.0600  -17.5700
            3   C1b C    19.3200  -16.8700
            4   C1b C    20.5100  -17.5700
            5   N1y N    21.7000  -16.8700
            6   C1x C    21.7000  -15.4700
            7   C1x C    22.8900  -17.5700
            8   C1x C    22.8900  -14.7700
            9   C1x C    24.0800  -16.8700
            10  C1z C    24.0800  -15.4700
            11  C8y C    25.2700  -14.7700
            12  C8x C    25.2700  -13.3700
            13  C8x C    26.4600  -15.4700
            14  C8x C    26.4600  -12.7400
            15  C8x C    27.6500  -14.7700
            16  C8y C    27.6500  -13.4400
            17  C1a C    28.8400  -12.7400
            18  C5a C    16.8700  -16.8000
            19  C8y C    15.6100  -17.5700
            20  O5a O    16.8700  -15.4000
            21  C8x C    15.6100  -18.9700
            22  C8x C    14.4200  -19.6700
            23  C8y C    13.1600  -18.9700
            24  C8x C    13.1600  -17.5700
            25  C8x C    14.4200  -16.8000
            26  X   F    11.9700  -19.6700
            27  O1a O    25.2924  -16.1700
BOND        28
            1    10  11 1
            2    11  12 1
            3    11  13 2
            4    12  14 2
            5    13  15 1
            6    14  16 1
            7    16  17 1
            8     9  10 1
            9    15  16 2
            10    2  18 1
            11    2   3 1
            12   18  19 1
            13    3   4 1
            14   18  20 2
            15    4   5 1
            16    5   6 1
            17    5   7 1
            18    6   8 1
            19    7   9 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  19 2
            26    8  10 1
            27   23  26 1
            28   10  27 1


entry: D01106
name: --- - Eprazinone hydrochloride (JAN) - Resplen (TN)
formula: C24H32N2O2. 2HCl
remark: Therapeutic category: 2249
kcf:
ATOM        30
            1   C8x C    12.7568  -17.3764
            2   C8x C    12.7568  -18.7787
            3   C8x C    13.9742  -19.4799
            4   C8x C    15.1845  -18.7787
            5   C8y C    15.1845  -17.3764
            6   C8x C    13.9742  -16.6752
            7   C5a C    16.3902  -16.6822
            8   C1c C    17.6013  -17.3833
            9   C1b C    18.8124  -16.6893
            10  N1y N    20.0235  -17.3905
            11  C1x C    20.0218  -18.7899
            12  C1x C    21.2329  -19.4911
            13  N1y N    22.4457  -18.7928
            14  C1x C    22.4474  -17.3933
            15  C1x C    21.2363  -16.6922
            16  O5a O    16.3919  -15.2798
            17  C1a C    17.5982  -18.7857
            18  C1b C    23.6497  -19.4940
            19  C1c C    24.8608  -18.7928
            20  O2a O    26.0719  -19.4940
            21  C1b C    27.2830  -18.7928
            22  C1a C    28.4941  -19.4940
            23  C8y C    24.8608  -17.3905
            24  C8x C    26.0792  -16.6961
            25  C8x C    26.0792  -15.2938
            26  C8x C    24.8647  -14.5926
            27  C8x C    23.6502  -15.2938
            28  C8x C    23.6502  -16.6961
            29  X   Cl   30.8314  -18.2970
            30  X   Cl   30.8314  -16.3847
BOND        30
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  10 1
            5     7  16 2
            6     5   7 1
            7     8  17 1
            8    13  18 1
            9     7   8 1
            10   18  19 1
            11   19  20 1
            12    8   9 1
            13   20  21 1
            14    1   2 2
            15   21  22 1
            16    9  10 1
            17   19  23 1
            18    2   3 1
            19    3   4 2
            20    4   5 1
            21    5   6 2
            22    6   1 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  23 1
            29   10  11 1
            30   11  12 1


entry: D01107
name: --- - Milnacipran hydrochloride (JAN) - Toledomin (TN)
formula: C15H22N2O. HCl
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        19
            1   C8x C    19.8786  -14.8387
            2   C8x C    19.8786  -16.2385
            3   C8x C    21.0938  -16.9384
            4   C8y C    22.3018  -16.2385
            5   C8x C    22.3018  -14.8387
            6   C8x C    21.0938  -14.1388
            7   C5a C    23.7016  -16.2385
            8   C1x C    22.3159  -18.6704
            9   C1y C    23.7157  -18.6704
            10  C1z C    23.0089  -17.4543
            11  C1b C    24.4086  -19.8793
            12  O5a O    23.7645  -14.8387
            13  N1c N    25.1014  -16.2385
            14  C1b C    25.8013  -15.0262
            15  C1b C    25.8013  -17.4506
            16  C1a C    27.2011  -17.4474
            17  C1a C    27.2011  -15.0225
            18  N1a N    25.8084  -19.8837
            19  X   Cl   30.3116  -17.8220
BOND        19
            1     8  10 1
            2    10   9 1
            3     3   4 2
            4     9  11 1 #Up
            5    10   4 1 #Down
            6    10   7 1
            7     4   5 1
            8     7  12 2
            9     5   6 2
            10    7  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14   15  16 1
            15    1   2 2
            16   14  17 1
            17    2   3 1
            18   11  18 1
            19    8   9 1


entry: D01108
formula: 7H2O. SO4. Mg
activity: Anticonvulsant; Laxative; Replenisher [electrolyte]
remark: Same as: C12505 Therapeutic category: 1244 2355 2590
comment: Component of Magnesol (TN), Opeguard MA (TN)
name:
--- 
- Magnesium sulfate hydrate (JP15)
- Magnesium sulfate (USP)
- Magnesium sulfate heptahydrate
- Conclyte-Mg (TN)

kcf:
ATOM        13
            1   S4a S    22.0075  -19.5414
            2   O3c O    22.0004  -18.1414
            3   O3c O    22.0004  -20.9414
            4   O0  O    23.4075  -19.5414 #-
            5   O0  O    20.6075  -19.5414 #-
            6   Z   Mg   17.4222  -19.4642 #2+
            7   O0  O    27.3000  -19.4600
            8   O0  O    27.3000  -19.4600
            9   O0  O    27.3000  -19.4600
            10  O0  O    27.3000  -19.4600
            11  O0  O    27.3000  -19.4600
            12  O0  O    27.3000  -19.4600
            13  O0  O    27.3000  -19.4600
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D01109
name: --- - Exametazime (JAN/USAN)
formula: C13H28N4O2
activity: Diagnostic aid [regional cerebral perfusion imaging]
kcf:
ATOM        19
            1   C1a C    21.5943  -14.3078
            2   C1d C    22.8112  -15.0087
            3   C1a C    24.0209  -14.3078
            4   C1b C    21.5943  -15.7095
            5   C1b C    24.0209  -15.7095
            6   N1b N    21.5943  -17.1113
            7   C1c C    20.3790  -17.8147
            8   C2c C    20.3803  -19.2189
            9   N1b N    24.0209  -17.1113
            10  C2c C    25.2245  -19.2125
            11  C1c C    25.2292  -17.8145
            12  N2b N    21.6004  -19.9142
            13  O1b O    21.6138  -21.3106
            14  O1b O    24.0326  -21.2871
            15  N2b N    24.0190  -19.8907
            16  C1a C    26.4456  -17.1177
            17  C1a C    19.1643  -17.1150
            18  C1a C    19.1688  -19.9237
            19  C1a C    26.4333  -19.9221
BOND        18
            1     9   5 1
            2     5   2 1
            3    15  10 2
            4    10  11 1
            5    11   9 1
            6     2   4 1
            7     2   3 1
            8     1   2 1
            9    12  13 1
            10   14  15 1
            11    6   7 1
            12   11  16 1 #Down
            13    7   8 1
            14    7  17 1 #Up
            15    8  12 2
            16    8  18 1
            17    4   6 1
            18   10  19 1


entry: D01110
name: --- - Melitracen hydrochloride (JAN/USAN)
formula: C21H25N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        23
            1   C1a C    22.3122  -22.5474
            2   C1a C    24.7383  -22.5474
            3   C1z C    23.5287  -21.8466
            4   C8x C    19.8980  -19.7394
            5   C8x C    19.8980  -21.1408
            6   C8x C    21.1146  -21.8415
            7   C8x C    21.1146  -19.0387
            8   C8y C    22.3241  -19.7394
            9   C8y C    22.3180  -21.1408
            10  C2y C    23.5407  -19.0438
            11  C8y C    24.7514  -19.7498
            12  C8y C    24.8087  -21.1475
            13  C8x C    25.9429  -21.8573
            14  C8x C    27.1596  -21.1694
            15  C8x C    27.1724  -19.7717
            16  C8x C    25.9682  -19.0618
            17  C2b C    23.5467  -17.6424
            18  C1b C    24.7633  -16.9469
            19  C1b C    25.9740  -17.6527
            20  N1c N    27.1907  -16.9573
            21  C1a C    28.4014  -17.6631
            22  C1a C    27.1267  -15.5558
            23  X   Cl   31.5129  -20.0932
BOND        24
            1    10   8 1
            2     3   1 1
            3     4   5 2
            4     5   6 1
            5     6   9 2
            6     8   7 2
            7     7   4 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16  11 1
            14   10  17 2
            15   17  18 1
            16    2   3 1
            17   18  19 1
            18    8   9 1
            19   19  20 1
            20    9   3 1
            21   20  21 1
            22    3  12 1
            23   20  22 1
            24   11  10 1


entry: D01112
name: --- - Adapalene (JAN/USAN) - Differin (TN)
formula: C28H28O3
activity: Anti-acne
kcf:
ATOM        31
            1   C1z C    17.7219  -19.1703
            2   C1x C    16.9759  -20.6495
            3   C1y C    16.9759  -21.9529
            4   C1y C    16.5531  -21.1864
            5   C1y C    18.8839  -21.1864
            6   C1x C    15.2964  -22.4094
            7   C1x C    18.1087  -23.0011
            8   C1x C    16.5531  -19.8380
            9   C1x C    17.7237  -21.8606
            10  C1x C    18.8874  -19.8380
            11  C8x C    20.0526  -13.7790
            12  C8y C    20.0526  -15.1274
            13  C8x C    21.2231  -15.8016
            14  C8x C    21.2231  -13.1048
            15  C8y C    22.3869  -13.7790
            16  C8y C    22.3811  -15.1274
            17  C8x C    23.5460  -15.8065
            18  C8x C    24.7166  -15.1374
            19  C8y C    24.7223  -13.7890
            20  C8x C    23.5574  -13.1099
            21  C8y C    18.8851  -15.8022
            22  C8x C    17.7197  -15.1251
            23  C8x C    16.5524  -15.8000
            24  C8y C    16.5531  -17.1484
            25  C8y C    17.7212  -17.8219
            26  C8x C    18.8885  -17.1472
            27  C6a C    25.8929  -13.1198
            28  O6a O    27.0577  -13.7989
            29  O6a O    25.8988  -11.7714
            30  O2a O    15.3856  -17.8232
            31  C1a C    15.3864  -19.1716
BOND        36
            1    14  11 1
            2     1   2 1
            3     2   3 1
            4     8   4 1
            5     4   9 1
            6     9   5 1
            7    15  16 1
            8    16  17 1
            9    17  18 2
            10   18  19 1
            11   19  20 2
            12   20  15 1
            13    5  10 1
            14   12  21 1
            15   10   1 1
            16    1   8 1
            17    3   6 1
            18    3   7 1
            19    4   6 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  21 1
            26    5   7 1
            27   19  27 1
            28   11  12 2
            29   27  28 2
            30   12  13 1
            31   27  29 1
            32   13  16 2
            33   24  30 1
            34   15  14 2
            35   30  31 1
            36   25   1 1


entry: D01113
name: --- - Loxiglumide (JAN)
formula: C21H30Cl2N2O5
kcf:
ATOM        30
            1   N1c N    28.1139  -18.4656
            2   C5a C    26.7138  -18.4587
            3   C1b C    28.8201  -17.2568
            4   C1b C    28.8079  -19.6818
            5   C1b C    30.2202  -17.2637
            6   C1b C    30.9264  -16.0547
            7   O2a O    32.3265  -16.0618
            8   C1a C    33.0327  -14.8528
            9   C1b C    30.2080  -19.6887
            10  C1b C    30.9020  -20.9049
            11  C1b C    32.3021  -20.9120
            12  C1a C    32.9960  -22.1280
            13  O5a O    26.0198  -17.2425
            14  C1c C    26.0076  -19.6675
            15  N1b N    24.6075  -19.6606
            16  C1b C    26.7016  -20.8837
            17  C1b C    28.1017  -20.8908
            18  C6a C    28.7957  -22.1068
            19  O6a O    30.1958  -22.1139
            20  O6a O    28.0895  -23.3158
            21  C5a C    23.9137  -18.4444
            22  O5a O    24.6199  -17.2355
            23  C8y C    22.5136  -18.4374
            24  C8x C    21.8235  -17.2281
            25  C8x C    20.4234  -17.2209
            26  C8y C    19.7172  -18.4300
            27  C8y C    20.4112  -19.6460
            28  C8x C    21.8113  -19.6531
            29  X   Cl   18.3171  -18.4229
            30  X   Cl   19.7050  -20.8550
BOND        30
            1     7   8 1
            2    14  16 1
            3    16  17 1
            4     4   9 1
            5    17  18 1
            6     3   5 1
            7    18  19 1
            8     9  10 1
            9    18  20 2
            10    1   3 1
            11   15  21 1
            12   10  11 1
            13   21  22 2
            14    5   6 1
            15   21  23 1
            16   11  12 1
            17    1   2 1
            18    2  13 2
            19    6   7 1
            20    2  14 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  23 1
            27    1   4 1
            28   26  29 1
            29   14  15 1
            30   27  30 1


entry: D01114
name: --- - Ethylenediamine (USP/JP15)
formula: C2H8N2
kcf:
ATOM        4
            1   N1a N    20.1869  -22.4481
            2   C1b C    21.3994  -21.7481
            3   C1b C    22.6118  -22.4481
            4   N1a N    23.8242  -21.7481
BOND        3
            1     2   3 1
            2     1   2 1
            3     3   4 1


entry: D01116
name: --- - Bucetin (JAN)
formula: C12H17NO3
remark: Therapeutic category: 1149
kcf:
ATOM        16
            1   C8y C    17.1193  -14.1062
            2   C8x C    17.1193  -15.5064
            3   C8x C    18.3348  -16.2064
            4   C8y C    19.5432  -15.5064
            5   C8x C    19.5432  -14.1062
            6   C8x C    18.3348  -13.4062
            7   O2a O    15.9072  -13.4056
            8   N1b N    20.7563  -16.2056
            9   C5a C    21.9684  -15.5047
            10  C1b C    23.1815  -16.2037
            11  O5a O    21.9674  -14.1045
            12  C1c C    24.3934  -15.5028
            13  C1a C    25.6065  -16.2020
            14  O1a O    24.3924  -14.1027
            15  C1b C    14.6943  -14.1050
            16  C1a C    13.4820  -13.4043
BOND        16
            1     4   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     9  11 2
            8     5   6 2
            9    10  12 1
            10    6   1 1
            11   12  13 1
            12   12  14 1
            13    1   7 1
            14    7  15 1
            15    1   2 2
            16   15  16 1


entry: D01117
name: --- - Mizolastine (JAN) - Mizollen (TN)
formula: C24H25FN6O
kcf:
ATOM        32
            1   C1b C    22.1907  -15.3549
            2   C8y C    20.9802  -14.6492
            3   C8x C    20.9897  -13.2479
            4   C8x C    19.7791  -12.5420
            5   C8y C    18.5626  -13.2375
            6   C8x C    18.5567  -14.6388
            7   C8x C    19.7673  -15.3445
            8   X   F    17.3521  -12.5316
            9   N4y N    22.1800  -16.7509
            10  C8x C    18.4164  -17.1795
            11  C8x C    18.4164  -18.5808
            12  C8x C    19.6329  -19.2814
            13  C8x C    19.6329  -16.4788
            14  C8y C    20.8423  -17.1795
            15  C8y C    20.8365  -18.5842
            16  N5x N    22.1707  -19.0239
            17  C8y C    23.0008  -17.8908
            18  N1y N    24.3966  -17.8873
            19  C1x C    25.0978  -19.0944
            20  C1x C    26.4936  -19.0909
            21  C1y C    27.1885  -17.8801
            22  C1x C    26.4875  -16.6731
            23  C1x C    25.0915  -16.6767
            24  N1c N    28.5898  -17.8766
            25  C8y C    29.2935  -19.0883
            26  C1a C    29.2874  -16.6613
            27  N5x N    28.5925  -20.2955
            28  C8x C    29.2962  -21.5072
            29  C8x C    30.6975  -21.5036
            30  C8y C    31.3951  -20.2882
            31  N4x N    30.6914  -19.0764
            32  O5x O    32.7964  -20.2846
BOND        36
            1    11  12 2
            2    12  15 1
            3    14  13 1
            4    14  15 2
            5    15  16 1
            6    17  18 1
            7     1   9 1
            8     2   3 2
            9     3   4 1
            10    4   5 2
            11    5   6 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  18 1
            18    6   7 2
            19   21  24 1
            20    7   2 1
            21   24  25 1
            22    1   2 1
            23   24  26 1
            24    5   8 1
            25   16  17 2
            26   17   9 1
            27    9  14 1
            28   13  10 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 1
            34   31  25 1
            35   10  11 1
            36   30  32 2


entry: D01118
name: --- - Profenamine hydrochloride (JAN) - Ethopropazine hydrochloride - Parsidol (TN) - Parkin (TN)
formula: C19H24N2S. HCl
activity: Antiparkinsonian
remark: Therapeutic category: 1163
kcf:
ATOM        23
            1   C8x C     7.2100   -9.8000
            2   C8x C     7.2100  -11.2000
            3   C8x C     8.4224  -11.9000
            4   C8y C     9.6349  -11.2000
            5   C8y C     9.6349   -9.8000
            6   C8x C     8.4224   -9.1000
            7   S2x S    10.8473  -11.9000
            8   C8y C    12.0597  -11.2000
            9   C8y C    12.0597   -9.8000
            10  N4y N    10.8473   -9.1000
            11  C8x C    13.2722  -11.9000
            12  C8x C    14.4846  -11.2000
            13  C8x C    14.4846   -9.8000
            14  C8x C    13.2722   -9.1000
            15  C1b C    10.8473   -7.7000
            16  C1c C    12.0618   -6.9988
            17  C1a C    13.2583   -7.6898
            18  N1c N    12.0618   -5.6002
            19  C1b C    13.2579   -4.9095
            20  C1b C    10.8330   -4.8906
            21  C1a C     9.6293   -5.5855
            22  C1a C    14.4453   -5.5951
            23  X   Cl   18.6900  -10.1500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   19  22 1


entry: D01119
name: --- - Temocapril hydrochloride (JAN/USAN) - Acecol (TN)
formula: C23H28N2O5S2. HCl
activity: Antihypertensive
remark: Therapeutic category: 2144
kcf:
ATOM        33
            1   S2x S    29.4714  -15.9075
            2   C8x C    30.6077  -15.0884
            3   C8x C    30.1717  -13.7501
            4   C8x C    28.7711  -13.7501
            5   C8y C    28.3351  -15.0884
            6   C8y C    18.3350  -17.9988
            7   C1b C    19.5446  -17.2985
            8   C1b C    20.7542  -17.9918
            9   C1c C    21.9639  -17.2915
            10  N1b N    23.1735  -17.9847
            11  C1y C    24.3831  -17.2844
            12  C1x C    24.7103  -15.9193
            13  S2x S    25.9744  -15.3312
            14  C1y C    27.2331  -15.9529
            15  C1x C    27.5358  -17.3180
            16  C5x C    25.2469  -18.3898
            17  N1y N    26.6493  -18.3998
            18  O5x O    24.6286  -19.6466
            19  C8x C    17.1291  -17.3016
            20  C8x C    15.9195  -18.0019
            21  C8x C    15.9212  -19.3996
            22  C8x C    17.1325  -20.0970
            23  C8x C    18.3421  -19.3967
            24  C7a C    21.9544  -15.8865
            25  O7a O    23.1626  -15.1780
            26  O7a O    20.7368  -15.1943
            27  C1b C    19.5285  -15.9028
            28  C1a C    18.3109  -15.2106
            29  C1b C    27.2440  -19.6678
            30  C6a C    26.4432  -20.8170
            31  O6a O    27.0379  -22.0851
            32  O6a O    25.0386  -20.8099
            33  X   Cl   30.8574  -19.4470
BOND        34
            1     7   8 1
            2    15  17 1
            3    16  17 1
            4     1   2 1
            5    16  18 2
            6     8   9 1
            7     2   3 2
            8     9  10 1
            9     3   4 1
            10   11  10 1 #Up
            11    6  19 2
            12   19  20 1
            13   20  21 2
            14   21  22 1
            15   22  23 2
            16   23   6 1
            17    5   1 1
            18    9  24 1 #Up
            19    4   5 2
            20   24  25 2
            21   12  13 1
            22   24  26 1
            23   26  27 1
            24   13  14 1
            25   27  28 1
            26   14   5 1 #Down
            27   12  11 1
            28   17  29 1
            29    6   7 1
            30   29  30 1
            31   14  15 1
            32   30  31 2
            33   30  32 1
            34   11  16 1


entry: D01120
name: --- - Glutaral (JAN/USP) - Sonacide (TN) - Sterihyde L (TN)
formula: C5H8O2
activity: Disinfectant
remark: Therapeutic category: 7321
kcf:
ATOM        7
            1   O4a O    16.5228  -19.8408
            2   C4a C    17.7344  -20.5422
            3   C1b C    18.9460  -19.8408
            4   C1b C    20.1576  -20.5422
            5   C1b C    21.3692  -19.8408
            6   C4a C    22.5808  -20.5422
            7   O4a O    23.7924  -19.8408
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     5   6 1
            5     1   2 2
            6     6   7 2


entry: D01121
name: --- - Rebamipide (JAN) - Mucosta (TN)
formula: C19H15ClN2O4
remark: Therapeutic category: 2329
kcf:
ATOM        26
            1   C8x C    18.6833  -23.6491
            2   C8x C    18.6833  -22.2477
            3   C8x C    19.8999  -21.5470
            4   C8x C    19.8999  -24.3498
            5   C8y C    21.0393  -23.6491
            6   C8y C    21.1034  -22.2477
            7   C8y C    22.3140  -21.5417
            8   C8x C    23.5306  -22.2373
            9   C8y C    23.5366  -23.6387
            10  N4x N    22.3259  -24.3446
            11  O5x O    24.7532  -24.3342
            12  C1b C    22.3081  -20.1403
            13  C1c C    23.5174  -19.4449
            14  N1b N    24.7277  -20.1456
            15  C5a C    25.9380  -19.4449
            16  C8y C    27.1483  -20.1456
            17  C8x C    28.3603  -19.4477
            18  C8x C    29.5707  -20.1485
            19  C8y C    29.5690  -21.5470
            20  C8x C    28.3569  -22.2448
            21  C8x C    27.1466  -21.5441
            22  X   Cl   30.7818  -22.2491
            23  O5a O    25.9380  -18.0434
            24  C6a C    23.5194  -18.0434
            25  O6a O    22.3067  -17.3409
            26  O6a O    24.7342  -17.3444
BOND        28
            1     2   3 1
            2    12  13 1
            3     3   6 2
            4    13  14 1
            5     5   4 2
            6    14  15 1
            7     4   1 1
            8    15  16 1
            9     5   6 1
            10    6   7 1
            11    7   8 2
            12    8   9 1
            13    9  10 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20   10   5 1
            21   19  22 1
            22   15  23 2
            23    9  11 2
            24   13  24 1
            25    1   2 2
            26   24  25 1
            27    7  12 1
            28   24  26 2


entry: D01122
name: --- - Ibuprofen piconol (JAN/USAN) - Staderm (TN)
formula: C19H23NO2
activity: Anti-inflammatory [topical]
remark: Therapeutic category: 2649
kcf:
ATOM        22
            1   C8x C    30.7421  -16.2559
            2   C8y C    30.7421  -17.6563
            3   N5x N    31.9578  -18.3565
            4   C8x C    33.1663  -17.6563
            5   C8x C    33.1663  -16.2559
            6   C8x C    31.9578  -15.5557
            7   C1b C    29.5296  -18.3570
            8   O7a O    28.3166  -17.6575
            9   C7a C    27.1042  -18.3583
            10  C1c C    25.8910  -17.6587
            11  O7a O    27.1048  -19.7587
            12  C8y C    24.6787  -18.3595
            13  C8x C    23.4712  -17.6571
            14  C8x C    22.2589  -18.3580
            15  C8y C    22.2595  -19.7584
            16  C8x C    23.4727  -20.4579
            17  C8x C    24.6850  -19.7570
            18  C1b C    21.0471  -20.4591
            19  C1c C    19.8339  -19.7596
            20  C1a C    18.6216  -20.4604
            21  C1a C    19.8332  -18.3592
            22  C1a C    25.8903  -16.2583
BOND        23
            1     9  11 2
            2     5   6 2
            3    10  12 1
            4     6   1 1
            5     2   7 1
            6     1   2 2
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    8   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    9  10 1
            21   19  21 1
            22    4   5 1
            23   10  22 1


entry: D01123
name: --- - Seratrodast (JAN/USAN) - Bronica (TN)
formula: C22H26O4
activity: Anti-asthmatic [thromboxane receptor antagonist]; Anti-inflammatory [nonantihistaminic]
remark: Therapeutic category: 4490
kcf:
ATOM        26
            1   C2y C    18.1641  -16.4255
            2   C2y C    18.1641  -15.0238
            3   C5x C    19.3810  -14.3229
            4   C2y C    20.5907  -15.0238
            5   C2y C    20.5907  -16.4255
            6   C5x C    19.3810  -17.1264
            7   C1c C    21.7959  -17.1264
            8   C1b C    23.0064  -16.4326
            9   C1b C    24.2170  -17.1335
            10  C1b C    25.4276  -16.4396
            11  C1b C    26.6382  -17.1405
            12  C1b C    27.8488  -16.4467
            13  C6a C    29.0594  -17.1476
            14  O6a O    30.2699  -16.4539
            15  O6a O    29.0563  -18.5493
            16  C8y C    21.7913  -18.5281
            17  C8x C    23.0046  -19.2303
            18  C8x C    23.0000  -20.6320
            19  C8x C    21.7840  -21.3290
            20  C8x C    20.5722  -20.6242
            21  C8x C    20.5766  -19.2227
            22  O5x O    19.3827  -12.9212
            23  O5x O    19.3827  -18.5281
            24  C1a C    21.8050  -14.3237
            25  C1a C    16.9505  -14.3222
            26  C1a C    16.9505  -17.1270
BOND        27
            1    12  13 1
            2    13  14 1
            3     5   7 1
            4    13  15 2
            5     1   2 2
            6     7  16 1
            7     7   8 1
            8     2   3 1
            9     8   9 1
            10    3   4 1
            11    9  10 1
            12   16  17 2
            13   17  18 1
            14   18  19 2
            15   19  20 1
            16   20  21 2
            17   21  16 1
            18    4   5 2
            19    3  22 2
            20   10  11 1
            21    6  23 2
            22    5   6 1
            23    4  24 1
            24   11  12 1
            25    2  25 1
            26    6   1 1
            27    1  26 1


entry: D01124
name: --- - Zinc undecylenate (JAN/USP) - Zinc undecylenate (TN)
formula: (C11H19O2)2. Zn
activity: Antifungal
remark: Same as: C12522 Therapeutic category: 2651
kcf:
ATOM        27
            1   Z   Zn   19.5378  -18.0646 #2+
            2   C2a C    28.9281  -15.4523
            3   C2b C    27.7171  -16.1510
            4   C1b C    26.5061  -15.4523
            5   C1b C    25.2951  -16.1510
            6   C6a C    24.0842  -15.4523
            7   O0  O    22.8731  -16.1510 #-
            8   O6a O    24.0842  -14.0550
            9   C2a C    28.9429  -19.0820
            10  C2b C    27.6848  -19.7809
            11  C1b C    26.4965  -19.0820
            12  C1b C    25.3083  -19.7809
            13  C6a C    24.0501  -19.0820
            14  O0  O    22.8619  -19.7809 #-
            15  O6a O    24.0501  -17.6840
            16  C1b C    26.5061  -15.4523
            17  C1b C    25.2951  -16.1510
            18  C1b C    26.5061  -15.4523
            19  C1b C    25.2951  -16.1510
            20  C1b C    26.5061  -15.4523
            21  C1b C    25.2951  -16.1510
            22  C1b C    26.4965  -19.0820
            23  C1b C    25.3083  -19.7809
            24  C1b C    26.4965  -19.0820
            25  C1b C    25.3083  -19.7809
            26  C1b C    26.4965  -19.0820
            27  C1b C    25.3083  -19.7809
BOND        24
            1     2   3 2
            2     6   7 1
            3     6   8 2
            4     9  10 2
            5    13  14 1
            6    13  15 2
            7     3   4 1
            8     4   5 1
            9     5  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21   6 1
            16   10  11 1
            17   11  12 1
            18   12  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  13 1


entry: D01125
name: --- - Calcipotriol (JAN) - Calcipotriene (USAN) - Dovonex (TN)
formula: C27H40O3
activity: Antipsoriatic
remark: Therapeutic category: 2691
kcf:
ATOM        30
            1   C1x C    18.3905  -17.1752
            2   C1y C    18.3905  -18.5487
            3   C1x C    19.5828  -19.2354
            4   C2y C    20.7682  -18.5487
            5   C2y C    20.7682  -17.1752
            6   C1y C    19.5828  -16.4885
            7   C1x C    21.9676  -15.0805
            8   C1x C    21.9676  -16.4539
            9   C2y C    23.1599  -17.1406
            10  C1x C    23.1599  -14.3938
            11  C1z C    24.3452  -15.0805
            12  C1y C    24.3394  -16.4539
            13  C1x C    26.7181  -16.4640
            14  C1x C    26.7241  -15.0906
            15  C1y C    25.5377  -14.3989
            16  C1c C    25.5435  -13.0255
            17  C2b C    26.7261  -12.3407
            18  C2b C    27.9122  -13.0274
            19  C1c C    29.0984  -12.3475
            20  C1y C    30.2845  -13.0342
            21  C2b C    21.9755  -19.2036
            22  C1a C    24.3331  -13.7071
            23  C1a C    24.3550  -12.3370
            24  O1a O    29.1014  -10.9741
            25  C1x C    30.9650  -14.2233
            26  C1x C    31.6514  -13.0324
            27  C2b C    23.2000  -18.4954
            28  O1a O    19.5845  -15.1151
            29  O1a O    17.2014  -19.2359
            30  C2a C    20.7607  -15.7950
BOND        33
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 2
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  27 2
            12   11  10 1
            13   27  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20   19  24 1
            21    1   2 1
            22   20  25 1
            23   20  26 1
            24   26  25 1
            25   11  12 1
            26   13  14 1
            27   21   4 2
            28   14  15 1
            29    6  28 1 #Down
            30   15  11 1
            31    2  29 1 #Up
            32   12  13 1
            33    5  30 2


entry: D01126
name: --- - L-Arginine hydrochloride (JP15) - Arginine hydrochloride (JAN/USP) - R-gene 10 (TN)
formula: C6H14N4O2. HCl
activity: Ammonia detoxicant
remark: Therapeutic category: 3999 7223
kcf:
ATOM        13
            1   N1a N    32.1300  -16.7300
            2   C2c C    30.9400  -16.0300
            3   N1b N    29.7500  -16.7300
            4   C1b C    28.4900  -16.0300
            5   C1b C    27.3000  -16.7300
            6   C1b C    26.1100  -16.0300
            7   C1c C    24.9200  -16.7300
            8   C6a C    23.6600  -16.0300
            9   O6a O    22.4700  -16.7300
            10  N2a N    30.9400  -14.5600
            11  N1a N    24.9200  -18.1300
            12  O6a O    23.6600  -14.5600
            13  X   Cl   35.7700  -16.1000
BOND        11
            1     2   3 1
            2     6   7 1
            3     7   8 1
            4     3   4 1
            5     8   9 1
            6     1   2 1
            7     2  10 2
            8     4   5 1
            9     7  11 1 #Down
            10    8  12 2
            11    5   6 1


entry: D01127
name: --- - Sulfatolamide (JAN)
formula: C7H9N3O2S2. C7H10N2O2S
remark: Therapeutic category: 2790
kcf:
ATOM        26
            1   C8y C    18.4880  -16.8193
            2   C8x C    19.6386  -16.1358
            3   C8x C    18.4939  -18.1683
            4   S4a S    17.3140  -16.1475
            5   C8x C    20.8008  -16.8133
            6   C8x C    19.6502  -18.8341
            7   N1a N    18.0734  -14.8801
            8   O3c O    15.9941  -15.4058
            9   O3c O    16.4614  -17.6194
            10  C8y C    20.8008  -18.1566
            11  C1b C    21.9748  -18.8284
            12  N1a N    23.1313  -18.1509
            13  C8y C    30.6252  -16.7427
            14  S4a S    31.8284  -16.0418
            15  C8x C    30.6252  -18.1502
            16  C8x C    29.4162  -16.0418
            17  N1b N    33.0432  -16.7427
            18  O3c O    32.8213  -15.0432
            19  O3c O    30.8413  -15.0489
            20  C8x C    29.4162  -18.8453
            21  C8x C    28.1955  -16.7427
            22  C8y C    28.1955  -18.1502
            23  N1a N    26.9748  -18.8394
            24  C2c C    34.2530  -16.0437
            25  N1a N    35.4634  -16.7420
            26  S0  S    34.2527  -14.6463
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22   22  23 1
            23   21  22 2
            24   17  24 1
            25   24  25 1
            26   24  26 2


entry: D01128
name: --- - Ramatroban (JAN) - Baynas (TN)
formula: C21H21FN2O4S
remark: Therapeutic category: 4490
kcf:
ATOM        29
            1   C1b C    29.1759  -17.4458
            2   C1b C    30.5733  -17.4458
            3   N4y N    28.4773  -18.6560
            4   C6a C    31.2719  -16.2357
            5   C1y C    24.7942  -20.6074
            6   C1x C    24.7937  -19.2163
            7   C1x C    25.9979  -18.5205
            8   C8y C    27.2029  -19.2155
            9   C8y C    27.2034  -20.6064
            10  C1x C    25.9990  -21.3023
            11  C8x C    29.3958  -22.1157
            12  C8x C    30.7989  -19.6999
            13  C8x C    31.4942  -20.9119
            14  C8x C    30.7957  -22.1180
            15  C8y C    29.4053  -19.6940
            16  C8y C    28.7034  -20.8972
            17  N1b N    23.5843  -21.3064
            18  S4a S    22.3740  -20.6082
            19  C8y C    21.1640  -21.3074
            20  C8x C    19.9601  -20.6089
            21  C8x C    18.7502  -21.3081
            22  C8y C    18.7507  -22.7054
            23  C8x C    19.9611  -23.4036
            24  C8x C    21.1709  -22.7044
            25  X   F    17.5409  -23.4044
            26  O6a O    32.6693  -16.2357
            27  O6a O    30.5733  -15.0255
            28  O3c O    21.1616  -19.9082
            29  O3c O    23.5864  -19.9082
BOND        32
            1     5   6 1
            2     6   7 1
            3    15  16 1
            4    16   9 1
            5     8   3 1
            6     3  15 1
            7     7   8 1
            8     5  17 1 #Down
            9     8   9 2
            10   17  18 1
            11    9  10 1
            12   18  19 1
            13   10   5 1
            14    1   2 1
            15    2   4 1
            16    1   3 1
            17   11  16 2
            18   15  12 2
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  19 1
            25   12  13 1
            26   22  25 1
            27   13  14 2
            28    4  26 1
            29   14  11 1
            30    4  27 2
            31   18  28 2
            32   18  29 2


entry: D01129
name: --- - Doramectin (JAN/USAN)
formula: C50H74O14
activity: Antiparasitic [veterinary]
kcf:
ATOM        64
            1   C1z C    36.4207  -14.1306
            2   C1x C    36.4207  -15.5237
            3   O2x O    35.2377  -13.4437
            4   O2x O    37.6153  -14.8301
            5   C2x C    36.4207  -12.7571
            6   C1y C    35.2121  -16.2105
            7   C1y C    34.0293  -14.1247
            8   C1y C    38.8809  -14.1434
            9   C2x C    37.6153  -12.0702
            10  C1x C    34.0165  -15.4981
            11  O7x O    35.1924  -17.5841
            12  C1x C    32.8333  -13.4251
            13  C1y C    38.8237  -12.7571
            14  C1y C    40.0194  -14.8301
            15  C7x C    33.9839  -18.2523
            16  C2x C    31.6249  -14.1119
            17  C1a C    40.0194  -12.0702
            18  C1x C    41.2153  -14.1434
            19  C1x C    40.0194  -16.2233
            20  C1y C    33.9839  -19.6258
            21  C2y C    30.4292  -13.4251
            22  C1z C    32.8207  -20.2999
            23  C2x C    35.1669  -20.3126
            24  C1y C    29.2335  -14.1119
            25  C1a C    30.4292  -12.0319
            26  C1y C    32.8207  -21.6804
            27  C2y C    31.6249  -19.6001
            28  O1a O    32.8079  -18.9008
            29  C2y C    35.1669  -21.6804
            30  O2a O    28.0319  -13.4251
            31  C1y C    29.2335  -15.4981
            32  O2x O    30.4164  -21.6804
            33  C1y C    33.9839  -22.3543
            34  C1x C    30.4164  -20.2999
            35  C2x C    31.6249  -18.2523
            36  C1a C    36.3753  -22.3671
            37  C1y C    26.3894  -14.0395
            38  C2x C    30.4292  -16.1850
            39  C1a C    28.0319  -16.1978
            40  O1a O    33.9780  -23.7406
            41  C2x C    30.4292  -17.5585
            42  C1x C    25.1711  -13.3904
            43  O2x O    26.3747  -15.4235
            44  C1y C    23.9915  -14.1167
            45  C1y C    25.2530  -16.1726
            46  C1y C    24.0347  -15.5236
            47  O2a O    22.7681  -13.4649
            48  C1a C    25.3082  -17.5568
            49  O2a O    22.8551  -16.2500
            50  C1y C    22.8860  -17.5487
            51  C1x C    21.6831  -18.2793
            52  O2x O    24.1209  -18.2845
            53  C1y C    21.7309  -19.6622
            54  C1y C    24.1172  -19.6030
            55  C1y C    22.9373  -20.3308
            56  O2a O    20.5445  -20.3789
            57  C1a C    25.3269  -20.2526
            58  O1a O    22.9724  -21.6925
            59  C1a C    19.3523  -19.6638
            60  C1x C    41.2255  -16.9130
            61  C1x C    42.4248  -16.2233
            62  C1x C    42.4248  -14.8301
            63  O7x O    33.2204  -17.0644
            64  C1a C    21.5787  -14.2068
BOND        71
            1     1   4 1 #Down
            2     1   5 1 #Up
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 2
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Up
            12   11  15 1
            13   12  16 1
            14   13  17 1 #Down
            15   14  18 1
            16   14  19 1
            17   20  15 1 #Down
            18   16  21 2
            19   18  62 1
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Down
            27   23  29 2
            28   24  30 1 #Down
            29   24  31 1
            30   26  32 1
            31   26  33 1
            32   27  34 1
            33   27  35 2
            34   29  36 1
            35   37  30 1 #Down
            36   31  38 1
            37   31  39 1 #Down
            38   33  40 1 #Up
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   42  44 1
            43   43  45 1
            44   44  46 1
            45   44  47 1 #Up
            46   45  48 1 #Up
            47   46  49 1 #Down
            48   50  49 1 #Down
            49   50  51 1
            50   50  52 1
            51   51  53 1
            52   52  54 1
            53   53  55 1
            54   53  56 1
            55   54  57 1 #Up
            56   55  58 1 #Down
            57   56  59 1
            58    7  10 1
            59    9  13 1
            60   29  33 1
            61   32  34 1
            62   38  41 2
            63   45  46 1
            64   54  55 1
            65   19  60 1
            66    1   2 1
            67   60  61 1
            68    1   3 1
            69   61  62 1
            70   15  63 2
            71   47  64 1


entry: D01130
name: --- - Thiethylperazine maleate (JAN/USP) - Norzine (TN)
formula: C22H29N3S2. (C4H4O4)2
activity: Anti-emetic
remark: Therapeutic category: 1172
kcf:
ATOM        43
            1   C6a C    31.9732  -17.5940
            2   C2b C    31.3223  -16.4711
            3   O6a O    31.3282  -18.7927
            4   O6a O    33.2753  -17.5879
            5   C2b C    29.6235  -16.4770
            6   C6a C    28.9785  -17.6058
            7   O6a O    27.6763  -17.6058
            8   O6a O    29.6354  -18.7286
            9   C8y C    13.5650  -17.3908
            10  N1y N    14.8013  -16.6740
            11  C8y C    13.5650  -18.8063
            12  C8x C    12.3287  -16.6740
            13  C8y C    16.0316  -17.3908
            14  S2x S    14.8013  -19.5289
            15  C8x C    12.3287  -19.5289
            16  C8x C    11.0924  -17.3908
            17  C8y C    16.0316  -18.8063
            18  C8x C    17.2620  -16.6740
            19  C8x C    11.0924  -18.8063
            20  C8x C    17.2620  -19.5289
            21  C8y C    18.4923  -17.3908
            22  C8x C    18.4923  -18.8063
            23  S2a S    19.7099  -16.6911
            24  C1b C    20.9292  -17.3987
            25  C1a C    22.1302  -16.7093
            26  C1b C    14.8032  -15.2604
            27  C1b C    15.9915  -14.5760
            28  C1b C    15.9915  -13.1760
            29  N1y N    17.1868  -12.4854
            30  C1x C    18.4127  -13.1932
            31  C1x C    19.6251  -12.4932
            32  N1y N    19.6251  -11.0932
            33  C1x C    18.3992  -10.3854
            34  C1x C    17.1868  -11.0854
            35  C1a C    20.8325  -10.3959
            36  C6a C    31.9732  -17.5940
            37  C2b C    31.3223  -16.4711
            38  C2b C    29.6235  -16.4770
            39  C6a C    28.9785  -17.6058
            40  O6a O    27.6763  -17.6058
            41  O6a O    29.6354  -18.7286
            42  O6a O    31.3282  -18.7927
            43  O6a O    33.2753  -17.5879
BOND        44
            1     9  10 1
            2     9  11 2
            3     9  12 1
            4    10  13 1
            5    11  14 1
            6    11  15 1
            7    12  16 2
            8    13  17 2
            9    13  18 1
            10   15  19 2
            11   17  20 1
            12   18  21 2
            13   20  22 2
            14   14  17 1
            15   16  19 1
            16   21  22 1
            17   21  23 1
            18   23  24 1
            19   24  25 1
            20   10  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   29  30 1
            25   30  31 1
            26   31  32 1
            27   32  33 1
            28   33  34 1
            29   29  34 1
            30   32  35 1
            31    6   7 1
            32    6   8 2
            33    1   2 1
            34    1   3 1
            35    1   4 2
            36    2   5 2
            37    5   6 1
            38   39  40 1
            39   39  41 2
            40   36  37 1
            41   36  42 1
            42   36  43 2
            43   37  38 2
            44   38  39 1


entry: D01131
name: --- - Lafutidine (JAN) - Protecadin (TN)
formula: C22H29N3O4S
remark: Therapeutic category: 2325
kcf:
ATOM        30
            1   C8x C    26.4159  -18.2625
            2   C8y C    26.4159  -19.6657
            3   N5x N    27.6340  -20.3672
            4   C8x C    28.8449  -19.6657
            5   C8x C    28.8449  -18.2625
            6   C8y C    27.6340  -17.5610
            7   O2x O    13.2239  -17.3463
            8   C8x C    12.0788  -18.1741
            9   C8x C    12.5154  -19.5148
            10  C8x C    13.9255  -19.5148
            11  C8y C    14.3622  -18.1741
            12  O2a O    25.2005  -20.3592
            13  C1b C    23.9906  -19.6558
            14  C2b C    23.9976  -18.2571
            15  C2b C    22.7899  -17.5518
            16  C1b C    21.5820  -18.2493
            17  N1b N    20.3812  -17.5400
            18  O5a O    19.1528  -19.6197
            19  C5a C    19.1669  -18.2309
            20  C1b C    17.9713  -17.5242
            21  O3c O    16.8174  -19.5952
            22  S4a S    16.7664  -18.2071
            23  C1b C    15.5739  -17.4967
            24  C1x C    28.8395  -14.0531
            25  C1x C    31.2685  -15.4563
            26  C1x C    31.2685  -14.0531
            27  C1x C    30.0576  -13.3516
            28  C1x C    30.0576  -16.1578
            29  N1y N    28.8395  -15.4563
            30  C1b C    27.6229  -16.1604
BOND        32
            1    14  15 2
            2    15  16 1
            3     1   2 2
            4     2   3 1
            5    16  17 1
            6    17  19 1
            7     3   4 2
            8     4   5 1
            9     7   8 1
            10   18  19 2
            11   19  20 1
            12   20  22 1
            13    9  10 1
            14   10  11 2
            15   11   7 1
            16   21  22 2
            17   22  23 1
            18   23  11 1
            19    5   6 2
            20   13  12 1
            21   12   2 1
            22    6   1 1
            23   24  29 1
            24   28  25 1
            25   25  26 1
            26   26  27 1
            27   27  24 1
            28    8   9 2
            29   13  14 1
            30   28  29 1
            31   29  30 1
            32   30   6 1


entry: D01133
name: --- - Pimobendan (JAN/USAN) - Acardi (TN)
formula: C19H18N4O2
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        25
            1   C8x C    22.8226  -19.5081
            2   C8y C    21.6142  -18.8080
            3   C8x C    21.6142  -17.4079
            4   C8x C    22.8226  -16.7079
            5   C8y C    24.0381  -18.8080
            6   C8y C    24.0413  -17.4074
            7   N4x N    25.3744  -16.9777
            8   C8y C    26.1948  -18.1127
            9   N5x N    25.3691  -19.2439
            10  C2y C    20.4011  -19.5071
            11  C8y C    27.5949  -18.1160
            12  C8x C    28.2973  -16.9061
            13  C8x C    29.6975  -16.9095
            14  C8y C    30.3946  -18.1236
            15  C8x C    29.6917  -19.3345
            16  C8x C    28.2916  -19.3313
            17  O2a O    31.7948  -18.1270
            18  C1a C    32.4919  -19.3411
            19  N2x N    20.4027  -20.9004
            20  N1x N    19.1896  -21.5996
            21  C5x C    17.9775  -20.8987
            22  C1x C    17.9785  -19.4986
            23  C1y C    19.1916  -18.7994
            24  O5x O    16.7644  -21.5978
            25  C1a C    19.1962  -17.3993
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     5   6 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  16 1
            10   16  11 2
            11    6   7 1
            12   14  17 1
            13    7   8 1
            14   17  18 1
            15    8   9 2
            16    9   5 1
            17    4   6 1
            18    2  10 1
            19   10  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  10 1
            25    8  11 1
            26   21  24 2
            27    5   1 1
            28   23  25 1


entry: D01134
name: --- - Epristeride (JAN/USAN)
formula: C25H37NO3
activity: Inhibitor [alpha reductase]
kcf:
ATOM        29
            1   C1x C    17.6443  -17.9490
            2   C2y C    17.6443  -19.3228
            3   C2x C    18.8369  -20.0097
            4   C1x C    18.8369  -17.2622
            5   C1z C    20.0225  -17.9490
            6   C2y C    20.0166  -19.3228
            7   C2x C    21.2034  -20.0148
            8   C1x C    22.3960  -19.3329
            9   C1y C    21.2152  -17.2673
            10  C1y C    22.3961  -17.9622
            11  C1x C    22.4186  -15.2219
            12  C1x C    21.2264  -15.8972
            13  C1z C    23.5995  -15.9166
            14  C1y C    23.5830  -17.2826
            15  C1x C    25.9489  -17.3113
            16  C1x C    25.9655  -15.9454
            17  C1y C    24.7908  -15.2480
            18  C5a C    24.8074  -13.8743
            19  N1b N    26.0053  -13.2019
            20  O5a O    23.6262  -13.1731
            21  C1d C    27.1866  -13.9032
            22  C1a C    26.4904  -15.0837
            23  C1a C    27.8641  -12.7038
            24  C1a C    28.3707  -14.5841
            25  C6a C    16.4551  -20.0103
            26  O6a O    15.2650  -19.3241
            27  O6a O    16.4557  -21.3841
            28  C1a C    23.5904  -14.5425
            29  C1a C    20.0103  -16.5753
BOND        32
            1     7   8 1
            2    13  14 1
            3    15  16 1
            4    16  17 1
            5    17  13 1
            6    14  15 1
            7     8  10 1
            8    17  18 1 #Up
            9     9   5 1
            10   18  19 1
            11    5   4 1
            12   18  20 2
            13    4   1 1
            14   19  21 1
            15   21  22 1
            16    1   2 1
            17   21  23 1
            18    9  10 1
            19   21  24 1
            20   10  14 1
            21    2  25 1
            22   13  11 1
            23   25  26 1
            24   11  12 1
            25   25  27 2
            26   12   9 1
            27    2   3 2
            28    3   6 1
            29    5   6 1
            30   13  28 1 #Up
            31    6   7 2
            32    5  29 1 #Up


entry: D01135
name: --- - Efloxate (JAN)
formula: C19H16O5
remark: Therapeutic category: 2171
kcf:
ATOM        24
            1   C8y C    29.4845  -15.0670
            2   C8x C    29.4845  -16.4675
            3   C8x C    30.7002  -17.1677
            4   C8x C    30.7002  -14.3668
            5   C8y C    31.9089  -15.0670
            6   C8y C    31.9029  -16.4675
            7   C8y C    33.1128  -17.1730
            8   C8x C    34.3285  -16.4779
            9   C8y C    34.3345  -15.0774
            10  O2x O    33.1247  -14.3721
            11  C8y C    35.5503  -14.3824
            12  C8x C    36.7565  -15.0911
            13  C8x C    38.0423  -14.3960
            14  C8x C    37.9783  -12.9955
            15  C8x C    36.7684  -12.2902
            16  C8x C    35.5526  -12.9852
            17  O5x O    33.1068  -18.5735
            18  O2a O    28.2719  -14.3663
            19  C1b C    27.0588  -15.0659
            20  C7a C    25.8463  -14.3649
            21  O7a O    24.6331  -15.0647
            22  O7a O    25.8470  -12.9645
            23  C1b C    23.4207  -14.3638
            24  C1a C    22.2074  -15.0633
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16  11 1
            12    5   6 1
            13    7  17 2
            14    6   7 1
            15    1  18 1
            16    7   8 1
            17   18  19 1
            18    8   9 2
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22   10   5 1
            23   20  22 2
            24   21  23 1
            25    9  11 1
            26   23  24 1


entry: D01136
name: --- - Tranexamic acid (JP15/USAN) - Cyklokapron (TN) - Transamin (TN) - Rikavarin (TN)
formula: C8H15NO2
activity: Hemostatic
remark: Therapeutic category: 3327 4490
kcf:
ATOM        11
            1   C1x C    23.7617  -17.2548
            2   C1x C    23.7617  -18.6550
            3   C1y C    24.9772  -19.3552
            4   C1x C    26.1856  -18.6550
            5   C1x C    26.1856  -17.2548
            6   C1y C    24.9772  -16.5547
            7   C6a C    24.9789  -15.1545
            8   O6a O    26.1924  -14.4560
            9   O6a O    23.7673  -14.4529
            10  C1b C    24.9789  -20.7554
            11  N1a N    26.1924  -21.4540
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1
            4     1   2 1
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 1
            9     3  10 1 #Down
            10    4   5 1
            11   10  11 1


entry: D01137
name: --- - Gadoteridol (JAN/USP) - ProHance (TN)
formula: C17H29N4O7. Gd
activity: Diagnostic aid [paramagnetic]
remark: Therapeutic category: 7290
kcf:
ATOM        29
            1   O0  O    18.9655  -17.3101 #-
            2   C6a C    19.6588  -18.5201
            3   C1b C    21.0534  -18.5247
            4   N1y N    21.7545  -17.3191
            5   C1b C    25.2441  -18.5413
            6   C1c C    26.6450  -18.5413
            7   O1a O    27.3455  -17.3280
            8   N1y N    24.5436  -17.3280
            9   N1y N    21.7545  -14.5172
            10  C1b C    21.0540  -13.3038
            11  C6a C    19.6531  -13.3038
            12  O0  O    18.9526  -14.5172 #-
            13  O0  O    27.3656  -14.5243 #-
            14  C6a C    26.6651  -13.3110
            15  C1b C    25.2641  -13.3110
            16  N1y N    24.5636  -14.5243
            17  C1x C    25.7605  -16.6338
            18  C1x C    25.7674  -15.2328
            19  C1x C    22.4479  -18.5291
            20  C1x C    23.8424  -18.5335
            21  C1x C    20.5383  -15.2177
            22  C1x C    20.5383  -16.6186
            23  C1x C    23.8560  -13.3038
            24  C1x C    22.4550  -13.3038
            25  O6a O    27.3656  -12.0976
            26  C1a C    27.3455  -19.7546
            27  O6a O    18.9544  -19.7312
            28  O6a O    18.9526  -12.0907
            29  Z   Gd   30.7407  -16.1550 #3+
BOND        28
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    6  26 1
            24    8   5 1
            25    2  27 2
            26   13  14 1
            27   11  28 2
            28   14  15 1


entry: D01138
name: --- - Benzyl benzoate (JP15/USP) - Benylate (TN)
formula: C14H12O2
remark: Therapeutic category: 2680
kcf:
ATOM        16
            1   C8x C    16.3552  -17.3989
            2   C8x C    16.3552  -18.8027
            3   C8x C    17.5738  -19.5046
            4   C8x C    18.7853  -18.8027
            5   C8y C    18.7853  -17.3989
            6   C8x C    17.5738  -16.6970
            7   C7a C    19.9922  -16.6970
            8   O7a O    21.2046  -17.3919
            9   C1b C    22.4170  -16.6900
            10  C8y C    23.6293  -17.3848
            11  C8x C    23.6337  -18.7821
            12  C8x C    24.8461  -19.4768
            13  C8x C    26.0540  -18.7744
            14  C8x C    26.0494  -17.3771
            15  C8x C    24.8371  -16.6822
            16  O7a O    19.9876  -15.2932
BOND        17
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     5   7 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    1   2 2
            17    7  16 2


entry: D01139
name: --- - Ammonium chloride (JAN/USP) - Conclyte-A (TN)
formula: NH4. Cl
activity: Acidifier: Diuretic
remark: Therapeutic category: 3319
comment: Component of PV tussin syrup (TN), Sekicode (TN)
kcf:
ATOM        2
            1   N0  N    20.4533  -16.9625 #+
            2   X   Cl   23.6742  -16.9625 #-
BOND        0


entry: D01140
name: --- - Benzethonium chloride (JP15/USP) - Microklenz (TN) - Hyamine (TN) - Neostelin green (TN)
formula: C27H42NO2. Cl
activity: Anti-infective, topical; Pharmaceutic aid [preservative]
remark: Therapeutic category: 2616 2790
kcf:
ATOM        31
            1   C8x C    16.8000  -10.1500
            2   C8y C    16.8000  -11.5500
            3   C8x C    18.0124  -12.2500
            4   C8x C    19.2249  -11.5500
            5   C8y C    19.2249  -10.1500
            6   C8x C    18.0124   -9.4500
            7   C1d C    15.5876  -12.2500
            8   O2a O    20.4560   -9.4390
            9   C1b C    21.6612  -10.1347
            10  C1b C    22.8435   -9.4519
            11  O2a O    24.0375  -10.1412
            12  C1b C    25.2254   -9.4552
            13  C1b C    26.4165  -10.1429
            14  N1d N    27.6059   -9.4561 #+
            15  C1b C    14.3751  -13.0200
            16  C1a C    14.8934  -11.0473
            17  C1a C    16.2930  -13.4721
            18  C1d C    14.3750  -14.4198
            19  C1a C    14.3750  -15.8198
            20  C1a C    12.9500  -14.4197
            21  C1a C    15.7500  -14.4198
            22  C1b C    28.7962  -10.1434
            23  C8y C    29.9861   -9.4563
            24  C8x C    31.1762  -10.1435
            25  C8x C    32.3886   -9.4435
            26  C8x C    32.3887   -8.0435
            27  C8x C    31.1985   -7.3563
            28  C8x C    29.9861   -8.0563
            29  C1a C    27.6060   -8.0502
            30  C1a C    27.6059  -10.8561
            31  X   Cl   27.4400  -12.7400 #-
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 1
            16    7  16 1
            17    7  17 1
            18   15  18 1
            19   18  19 1
            20   18  20 1
            21   18  21 1
            22   14  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   14  29 1
            31   14  30 1


entry: D01142
name: --- - Sulfadimethoxine (JAN/USP) - Agribon (TN) - Abcid (TN)
formula: C12H14N4O4S
remark: Therapeutic category: 6213
kcf:
ATOM        21
            1   C8x C    31.1131  -18.1101
            2   C8y C    31.1131  -19.5096
            3   C8x C    29.8982  -20.2094
            4   C8x C    28.6903  -19.5096
            5   C8y C    28.6903  -18.1101
            6   C8x C    29.8982  -17.4103
            7   N1a N    32.3248  -20.2099
            8   S4a S    27.4778  -17.4112
            9   N1b N    26.2664  -18.1118
            10  C8y C    25.0538  -17.4130
            11  C8x C    23.8458  -18.1140
            12  C8y C    22.6334  -17.4151
            13  N5x N    22.6322  -16.0156
            14  C8y C    23.8438  -15.3150
            15  N5x N    25.0564  -16.0137
            16  O3c O    26.4905  -16.4137
            17  O3c O    28.4766  -16.4137
            18  O2a O    21.4219  -18.1157
            19  C1a C    20.2093  -17.4169
            20  O2a O    23.8428  -13.9154
            21  C1a C    22.6302  -13.2165
BOND        22
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     2   7 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  10 1
            11    1   2 2
            12    8  16 2
            13    5   8 1
            14    8  17 2
            15    2   3 1
            16   12  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 2
            20   14  20 1
            21    9  10 1
            22   20  21 1


entry: D01143
name: --- - Isothipendyl hydrochloride (JAN) - Andantol (TN)
formula: C16H19N3S. HCl
remark: Therapeutic category: 2642
kcf:
ATOM        21
            1   C8x C    17.7983  -18.1282
            2   C8x C    17.7983  -19.5298
            3   C8x C    19.0150  -20.2305
            4   C8x C    19.0150  -17.4275
            5   C8y C    20.2246  -18.1282
            6   C8y C    20.2184  -19.5298
            7   S2x S    21.4292  -20.2356
            8   N4y N    21.4412  -17.4326
            9   C8y C    22.6520  -18.1386
            10  C8y C    22.7092  -19.5364
            11  C8x C    23.8435  -20.2463
            12  C8x C    25.0604  -19.5583
            13  C8x C    25.0731  -18.1605
            14  N5x N    23.8688  -17.4506
            15  C1b C    21.4472  -16.0311
            16  C1c C    22.6639  -15.3356
            17  N1c N    22.6700  -13.9341
            18  C1a C    23.8746  -16.0414
            19  C1a C    23.8867  -13.2386
            20  C1a C    21.4592  -13.2282
            21  X   Cl   28.4228  -16.9956
BOND        22
            1     5   4 2
            2     4   1 1
            3     1   2 2
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    2   3 1
            11    8  15 1
            12    5   6 1
            13   15  16 1
            14    6   7 1
            15   16  17 1
            16    7  10 1
            17   16  18 1
            18    9   8 1
            19   17  19 1
            20    8   5 1
            21   17  20 1
            22    3   6 2


entry: D01144
name: --- - Prulifloxacin (JAN) - Sword (TN) - PUFX
formula: C21H20FN3O6S
remark: Therapeutic category: 6241
kcf:
ATOM        32
            1   C8y C    26.6700  -19.5300
            2   C8y C    27.8600  -20.2300
            3   C8y C    25.4100  -20.2300
            4   C8y C    25.4100  -21.6300
            5   C8x C    24.2200  -22.4000
            6   C8y C    23.0300  -21.6300
            7   C8y C    23.0300  -20.2300
            8   C8x C    24.2200  -19.5300
            9   N1y N    21.7700  -22.4000
            10  C1x C    21.7700  -23.8000
            11  C1x C    20.5800  -24.5000
            12  C1x C    20.5800  -21.6300
            13  C1x C    19.3900  -22.4000
            14  N1y N    19.3900  -23.7300
            15  C1b C    18.1300  -24.4300
            16  C8y C    16.9400  -23.8000
            17  X   F    21.7700  -19.5300
            18  O5x O    26.6700  -18.1300
            19  N4y N    26.6700  -22.4000
            20  C8y C    27.8600  -21.6300
            21  S2x S    28.5600  -22.8900
            22  C1y C    27.3700  -23.5900
            23  C6a C    29.0500  -19.5300
            24  O6a O    29.0500  -18.1300
            25  O6a O    30.3100  -20.3000
            26  C1a C    27.0187  -24.9452
            27  O7x O    16.7427  -22.4140
            28  C8y C    15.3635  -22.1733
            29  O7x O    14.7084  -23.4106
            30  C8y C    15.6828  -24.4160
            31  O7x O    14.7478  -20.9168
            32  C1a C    15.4397  -25.8092
BOND        36
            1     5   6 2
            2    13  14 1
            3    14  15 1
            4    15  16 1
            5     6   7 1
            6     7   8 2
            7     8   3 1
            8     3   1 1
            9     6   9 1
            10    1   2 1
            11    2  20 2
            12    7  17 1
            13   19   4 1
            14    1  18 2
            15    9  10 1
            16   10  11 1
            17   11  14 1
            18   13  12 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  19 1
            23   12   9 1
            24    2  23 1
            25    3   4 2
            26   23  24 2
            27    4   5 1
            28   23  25 1
            29   22  26 1 #Down
            30   16  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   16  30 2
            35   28  31 2
            36   30  32 1


entry: D01145
name: --- - Azelnidipine (JAN) - Calblock (TN)
formula: C33H34N4O6
remark: Therapeutic category: 2149
kcf:
ATOM        43
            1   C1c C    30.2706  -18.7179
            2   C8y C    30.2638  -20.1079
            3   C8y C    31.4780  -18.0290
            4   N1y N    29.0705  -18.0169
            5   C1y C    27.6806  -16.6268
            6   C1x C    27.6806  -18.0169
            7   C1x C    29.0705  -16.6268
            8   C2y C    21.6713  -14.5489
            9   C2y C    21.6713  -15.9390
            10  C1y C    22.8779  -16.6340
            11  C2y C    24.0775  -15.9390
            12  C2y C    24.0775  -14.5489
            13  N1x N    22.8779  -13.8540
            14  C8y C    22.8798  -18.0240
            15  C8x C    21.6831  -18.7156
            16  C8x C    21.6848  -20.1055
            17  C8x C    22.8894  -20.7990
            18  C8y C    24.0924  -20.1025
            19  C8x C    24.0905  -18.7125
            20  C7a C    20.4708  -16.6340
            21  O7a O    19.2704  -15.9390
            22  C1c C    18.0699  -16.6340
            23  C1a C    16.8695  -15.9390
            24  O7a O    20.4708  -18.0240
            25  C1a C    18.0699  -18.0240
            26  C1a C    20.4680  -13.8533
            27  N1a N    25.2818  -13.8549
            28  C7a C    25.2726  -16.6268
            29  O7a O    26.4731  -15.9319
            30  C8x C    32.6697  -18.7334
            31  C8x C    33.8770  -18.0445
            32  C8x C    33.8841  -16.6545
            33  C8x C    32.6838  -15.9535
            34  C8x C    31.4764  -16.6424
            35  N2b N    25.2968  -20.7959 #+
            36  O7a O    25.2743  -18.0169
            37  O0  O    25.2987  -22.1860 #-
            38  O3a O    26.8471  -19.6828
            39  C8x C    29.0380  -20.8078
            40  C8x C    29.0314  -22.2078
            41  C8x C    30.2404  -22.9136
            42  C8x C    31.4662  -22.2137
            43  C8x C    31.4728  -20.8137
BOND        47
            1    20  21 1
            2     8   9 2
            3    21  22 1
            4     9  10 1
            5    22  23 1
            6    10  11 1
            7    20  24 2
            8    11  12 2
            9    22  25 1
            10   12  13 1
            11    8  26 1
            12   13   8 1
            13   12  27 1
            14    4   7 1
            15   11  28 1
            16   10  14 1
            17   28  29 1
            18   29   5 1
            19    7   5 1
            20    1   4 1
            21    1   3 1
            22    1   2 1
            23    3  30 2
            24   30  31 1
            25   31  32 2
            26   32  33 1
            27   33  34 2
            28   34   3 1
            29   14  15 2
            30   15  16 1
            31   16  17 2
            32   17  18 1
            33   18  19 2
            34   19  14 1
            35   18  35 1
            36    5   6 1
            37   28  36 2
            38    9  20 1
            39   35  37 1
            40    6   4 1
            41   35  38 2
            42    2  39 2
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47    2  43 1


entry: D01146
name: --- - Iguratimod (JAN)
formula: C17H14N2O6S
kcf:
ATOM        26
            1   C8x C    25.2173  -17.9350
            2   C8x C    25.2173  -20.7366
            3   C8y C    24.0084  -20.0362
            4   C8y C    24.0143  -18.6354
            5   C8y C    22.8042  -17.9299
            6   O2x O    22.7922  -20.7315
            7   C8x C    21.5821  -20.0259
            8   C8y C    21.5948  -18.6288
            9   N1b N    20.3911  -17.9192
            10  C4a C    19.1749  -18.6069
            11  C8y C    26.4334  -18.6354
            12  C8y C    26.4334  -20.0362
            13  N1b N    27.6464  -20.7366
            14  O2a O    27.6464  -17.9350
            15  S4a S    28.8592  -20.0362
            16  C1a C    30.0721  -20.7370
            17  C8y C    27.6464  -16.5342
            18  C8x C    28.8616  -15.8374
            19  C8x C    28.8616  -14.4366
            20  C8x C    27.6484  -13.7362
            21  C8x C    26.4354  -14.4366
            22  C8x C    26.4354  -15.8374
            23  O5x O    22.8069  -16.5291
            24  O4a O    17.9682  -17.8955
            25  O3c O    30.0627  -19.3289
            26  O3c O    27.6360  -19.3358
BOND        28
            1     5   8 1
            2    11  12 2
            3    12  13 1
            4    13  15 1
            5    14  11 1
            6     7   6 1
            7     6   3 1
            8    15  16 1
            9     2  12 1
            10   14  17 1
            11   11   1 1
            12    1   4 2
            13    7   8 2
            14    8   9 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   22  17 1
            21    9  10 1
            22    5  23 2
            23    3   2 2
            24   10  24 2
            25    3   4 1
            26   15  25 2
            27    4   5 1
            28   15  26 2


entry: D01147
name: --- - Nadifloxacin (JAN) - Acuatim (TN) - NDFX
formula: C19H21FN2O4
remark: Therapeutic category: 2639
kcf:
ATOM        26
            1   C8y C    20.9300  -15.1200
            2   C8y C    20.9300  -16.5200
            3   C8x C    22.1200  -14.4200
            4   C8y C    23.3100  -15.1200
            5   C8x C    25.7600  -16.5200
            6   C8y C    25.7600  -15.1200
            7   C8y C    24.5700  -14.4200
            8   C8y C    23.3100  -16.5200
            9   C8y C    22.1200  -17.2200
            10  C1x C    22.1200  -18.6200
            11  C1x C    23.3100  -19.3200
            12  C1y C    24.5000  -18.6200
            13  N4y N    24.5000  -17.2200
            14  C6a C    26.9500  -14.4200
            15  O6a O    28.2100  -15.1200
            16  O6a O    26.9500  -13.0200
            17  O5x O    24.5700  -13.0200
            18  X   F    19.6700  -14.4200
            19  N1y N    19.6700  -17.2200
            20  C1a C    25.7600  -19.3200
            21  C1x C    18.4800  -16.5200
            22  C1x C    17.2900  -17.2200
            23  C1y C    17.2900  -18.6200
            24  C1x C    18.4800  -19.3200
            25  C1x C    19.6700  -18.6200
            26  O1a O    16.0300  -19.3200
BOND        29
            1    11  12 1
            2    12  13 1
            3    13   8 1
            4    13   5 1
            5     6  14 1
            6     5   6 2
            7    14  15 1
            8     6   7 1
            9    14  16 2
            10    7   4 1
            11    7  17 2
            12    3   1 2
            13    1  18 1
            14    2  19 1
            15    1   2 1
            16   12  20 1
            17    2   9 2
            18    4   3 1
            19    4   8 2
            20    8   9 1
            21    9  10 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  19 1
            28   10  11 1
            29   23  26 1


entry: D01148
name: --- - Tolterodine tartrate (JAN/USAN) - Detrol (TN) - Detrusitol (TN)
formula: C22H31NO. C4H6O6
activity: Treatment of urinary incontinence [muscarinic receptor antagonist]
remark: Therapeutic category: 2590
kcf:
ATOM        34
            1   O6a O    25.3628  -19.7595
            2   C6a C    26.5744  -19.0581
            3   C1c C    27.7858  -19.7595
            4   C1c C    28.9974  -19.0581
            5   C6a C    30.2090  -19.7595
            6   O6a O    31.4205  -19.0581
            7   O6a O    26.5744  -17.6553
            8   O1a O    27.7858  -21.1623
            9   O1a O    28.9974  -17.6553
            10  O6a O    30.2090  -21.1623
            11  C1c C    19.4770  -18.6314
            12  C8y C    18.2611  -19.2862
            13  C8y C    20.6930  -19.3329
            14  C8y C    17.0452  -18.6314
            15  C8x C    18.2611  -20.7360
            16  C8x C    20.6929  -20.7360
            17  C8x C    21.9088  -18.6314
            18  C8x C    15.8292  -19.2862
            19  O1a O    17.0452  -17.1817
            20  C8y C    17.0452  -21.3907
            21  C8x C    21.9088  -21.3907
            22  C8x C    23.0781  -19.3329
            23  C8x C    15.8292  -20.7360
            24  C1a C    17.0452  -22.7937
            25  C8x C    23.0781  -20.7360
            26  C1b C    19.4770  -17.1817
            27  C1b C    20.6930  -16.5270
            28  N1c N    20.6930  -15.0772
            29  C1c C    21.9088  -14.3757
            30  C1c C    19.4770  -14.4225
            31  C1a C    21.9088  -13.0195
            32  C1a C    23.1248  -15.1240
            33  C1a C    19.4770  -13.0195
            34  C1a C    18.2611  -15.0772
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Up
            8     4   9 1 #Up
            9     5  10 2
            10   11  12 1
            11   11  13 1
            12   12  14 2
            13   12  15 1
            14   13  16 2
            15   13  17 1
            16   14  18 1
            17   14  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 2
            21   18  23 2
            22   20  24 1
            23   21  25 2
            24   20  23 1
            25   22  25 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   11  26 1 #Down


entry: D01149
name: --- - Oxabolone cipionate (JAN)
formula: C26H38O4
kcf:
ATOM        30
            1   C1x C    32.3021  -15.6532
            2   C1x C    32.7302  -14.3459
            3   C1x C    31.6144  -13.5345
            4   C1y C    30.4988  -14.3459
            5   C1x C    30.9267  -15.6532
            6   C1x C    18.5631  -18.3678
            7   C5x C    18.5631  -19.7432
            8   C2y C    19.7571  -20.4308
            9   C1x C    19.7571  -17.6801
            10  C1y C    20.9441  -18.3678
            11  C2y C    20.9382  -19.7432
            12  C1x C    22.1264  -20.4358
            13  C1x C    23.3204  -19.7533
            14  C1y C    22.1382  -17.6853
            15  C1y C    23.3205  -18.3808
            16  C1x C    23.3430  -15.6374
            17  C1x C    22.1494  -16.3134
            18  C1z C    24.5254  -16.3329
            19  C1y C    24.5089  -17.7004
            20  C1x C    26.8775  -17.7293
            21  C1x C    26.8942  -16.3616
            22  C1y C    25.7180  -15.6636
            23  O7a O    25.7347  -14.2882
            24  C7a C    26.9340  -13.6150
            25  O7a O    26.9507  -12.2398
            26  C1b C    28.1167  -14.3170
            27  C1b C    29.3160  -13.6439
            28  C1a C    24.5162  -14.9572
            29  O1a O    19.7604  -21.8062
            30  O5x O    17.3725  -20.4315
BOND        34
            1    15  19 1
            2    18  16 1
            3    16  17 1
            4    17  14 1
            5     8  11 2
            6    10   9 1
            7     9   6 1
            8     4   5 1
            9     5   1 1
            10   18  19 1
            11   20  21 1
            12   21  22 1
            13   22  18 1
            14   19  20 1
            15   22  23 1 #Up
            16    1   2 1
            17   23  24 1
            18   10  11 1
            19   24  25 2
            20   11  12 1
            21   24  26 1
            22   12  13 1
            23   26  27 1
            24   27   4 1
            25   13  15 1
            26   18  28 1 #Up
            27   14  10 1
            28    2   3 1
            29    8  29 1
            30    3   4 1
            31    7  30 2
            32    6   7 1
            33    7   8 1
            34   14  15 1


entry: D01150
name: --- - Methyprylon (JAN) - Noludar (TN)
formula: C10H17NO2
remark: Therapeutic category: 1129
kcf:
ATOM        13
            1   C1x C    21.0901  -15.4495
            2   C1y C    21.0901  -16.8500
            3   C5x C    22.3059  -17.5502
            4   C1z C    23.5146  -16.8500
            5   C5x C    23.5146  -15.4495
            6   N1x N    22.3059  -14.7493
            7   C1b C    24.7186  -16.1426
            8   C1b C    23.5022  -18.2504
            9   C1a C    25.9368  -16.8337
            10  C1a C    24.7086  -18.9615
            11  O5x O    24.7280  -14.7501
            12  O5x O    22.3078  -18.9507
            13  C1a C    19.8778  -17.5509
BOND        13
            1     4   7 1
            2     1   2 1
            3     4   8 1
            4     2   3 1
            5     7   9 1
            6     3   4 1
            7     8  10 1
            8     4   5 1
            9     5  11 2
            10    5   6 1
            11    3  12 2
            12    6   1 1
            13    2  13 1


entry: D01151
name: --- - Lemildipine (JAN)
formula: C20H22Cl2N2O6
remark: Therapeutic category: 2171
kcf:
ATOM        30
            1   C1y C    25.0931  -18.6097
            2   C8y C    25.0755  -20.9533
            3   C2y C    23.9124  -17.9317
            4   C2y C    26.2736  -17.9377
            5   C8y C    23.8890  -21.6313
            6   C8x C    26.2562  -21.6430
            7   C2y C    23.9183  -16.5641
            8   C7a C    22.7259  -18.6039
            9   C2y C    26.2795  -16.5758
            10  C7a C    27.4484  -18.6214
            11  C8y C    23.8890  -22.9989
            12  X   Cl   22.7085  -20.9475
            13  C8x C    26.2502  -22.9989
            14  N1x N    25.0988  -15.8861
            15  C1a C    22.7376  -15.8803
            16  O7a O    21.5512  -17.9260
            17  O7a O    22.7259  -19.9773
            18  C1b C    27.4601  -15.8920
            19  O7a O    28.6348  -17.9494
            20  O7a O    27.4426  -19.9890
            21  C8x C    25.0638  -23.6828
            22  X   Cl   22.7025  -23.6828
            23  C1a C    20.3707  -18.6039
            24  C1c C    29.8155  -18.6331
            25  C1a C    29.8137  -20.0314
            26  C1a C    31.0274  -17.9355
            27  O7a O    28.6719  -16.5895
            28  C7a C    29.8820  -15.8887
            29  N1a N    31.0940  -16.5861
            30  O7a O    29.8801  -14.4903
BOND        31
            1     3   7 2
            2     3   8 1
            3     4   9 2
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 2
            8     7  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 2
            12    9  18 1
            13   10  19 1
            14   10  20 2
            15   11  21 2
            16   11  22 1
            17   16  23 1
            18   19  24 1
            19    9  14 1
            20   13  21 1
            21   24  25 1
            22    1   2 1
            23   24  26 1
            24    1   3 1
            25   18  27 1
            26    1   4 1
            27   27  28 1
            28    2   5 2
            29   28  29 1
            30    2   6 1
            31   28  30 2


entry: D01152
name: --- - Oxethazaine (JP15/USAN) - Strocain (TN)
formula: C28H41N3O3
activity: Anesthetic [topical]
remark: Same as: C12552 Therapeutic category: 1219
kcf:
ATOM        34
            1   N1c N    22.2607  -16.9888
            2   C1b C    20.8526  -16.9816
            3   C1b C    22.9710  -15.5628
            4   C5a C    24.4501  -15.5700
            5   N1c N    25.0893  -14.3540
            6   C1d C    26.4975  -14.3612
            7   C1a C    24.3914  -13.1311
            8   C1b C    27.2077  -13.1452
            9   C1a C    26.5552  -15.9089
            10  C1a C    27.7083  -15.0648
            11  C8y C    28.6157  -13.1524
            12  C8x C    29.3094  -14.3771
            13  C8x C    30.7175  -14.3843
            14  C8x C    31.4277  -13.1683
            15  C8x C    30.7298  -11.9452
            16  C8x C    29.3216  -11.9382
            17  C1b C    20.1546  -15.7587
            18  O1a O    18.7465  -15.7515
            19  C1b C    22.9587  -18.4218
            20  C5a C    24.3658  -18.4149
            21  N1c N    25.0758  -19.6309
            22  C1d C    26.4840  -19.6241
            23  C1b C    27.1940  -20.8400
            24  C1a C    24.3777  -20.8539
            25  C1a C    26.4709  -17.7957
            26  C1a C    27.6942  -18.9128
            27  C8y C    28.6022  -20.8332
            28  C8x C    29.3075  -22.0517
            29  C8x C    30.7156  -22.0447
            30  C8x C    31.4137  -20.8218
            31  C8x C    30.7037  -19.6058
            32  C8x C    29.2955  -19.6126
            33  O5a O    25.3686  -16.4233
            34  O5a O    25.2904  -17.5543
BOND        35
            1     2  17 1
            2     6   9 1
            3    17  18 1
            4     4   5 1
            5     1  19 1
            6     6  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10    8  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14    1   2 1
            15   21  24 1
            16    5   7 1
            17   22  25 1
            18    3   4 1
            19   22  26 1
            20    6   8 1
            21   23  27 1
            22   11  12 2
            23   12  13 1
            24   13  14 2
            25   14  15 1
            26   15  16 2
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  27 1
            33   16  11 1
            34    4  33 2
            35   20  34 2


entry: D01153
name: --- - Pazufloxacin (JAN) - PZFX
formula: C16H15FN2O4
remark: Therapeutic category: 6241 7290
kcf:
ATOM        23
            1   C1x C    20.3263  -21.4450
            2   C1z C    21.0246  -20.1880
            3   C1x C    21.7229  -21.4450
            4   C8y C    22.2117  -19.4898
            5   N1a N    19.8375  -19.4898
            6   O2x O    23.3988  -21.6544
            7   C1y C    25.7730  -21.6544
            8   C1x C    24.5859  -22.3527
            9   C8y C    23.3988  -20.2579
            10  C8y C    22.2117  -18.0932
            11  C8x C    23.3988  -17.3949
            12  N4y N    25.7730  -20.2579
            13  C8y C    24.5859  -19.5596
            14  C8y C    24.5859  -18.1630
            15  C8y C    25.7730  -17.4647
            16  C8y C    27.0299  -18.1630
            17  C8x C    27.0299  -19.5596
            18  C6a C    28.2170  -17.4647
            19  O6a O    28.2170  -16.0681
            20  O6a O    29.4041  -18.1630
            21  O5x O    25.7730  -16.0681
            22  X   F    20.9548  -17.3949
            23  C1a C    27.0299  -22.3527
BOND        26
            1     4  10 1
            2    10  11 2
            3    11  14 1
            4     1   3 1
            5     3   2 1
            6     6   9 1
            7    12   7 1
            8     7   8 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    8   6 1
            16   16  18 1
            17    4   2 1
            18   18  19 2
            19    1   2 1
            20   18  20 1
            21    2   5 1
            22   15  21 2
            23   13   9 1
            24   10  22 1
            25    9   4 2
            26    7  23 1 #Up


entry: D01155
name: --- - Gemcitabine hydrochloride (JAN/USAN) - Gemzar (TN)
formula: C9H11F2N3O4. HCl
activity: Antineoplastic
remark: Therapeutic category: 4224
kcf:
ATOM        19
            1   C1z C    19.7645  -16.1596
            2   C1y C    20.2003  -14.8287
            3   O2x O    19.0644  -14.0027
            4   C1y C    17.9287  -14.8287
            5   C1y C    18.3643  -16.1596
            6   N4y N    21.5325  -14.3980
            7   C1b C    16.5965  -14.3980
            8   O1a O    17.5426  -17.2932
            9   X   F    19.7504  -17.5595
            10  X   F    21.1081  -16.5200
            11  C8x C    21.5325  -12.9978
            12  C8y C    22.7480  -15.0980
            13  N5x N    23.9563  -14.3980
            14  C8y C    23.9563  -12.9978
            15  C8x C    22.7480  -12.2978
            16  O5x O    22.7497  -16.4981
            17  N1a N    25.1692  -12.2986
            18  O1a O    15.5573  -15.3363
            19  X   Cl   27.6138  -14.8363
BOND        19
            1     1   9 1
            2     3   4 1
            3     1  10 1
            4     4   5 1
            5     5   1 1
            6     2   6 1 #Up
            7    11   6 1
            8     6  12 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  11 2
            13    4   7 1 #Up
            14   12  16 2
            15    1   2 1
            16   14  17 1
            17    5   8 1 #Down
            18    7  18 1
            19    2   3 1


entry: D01156
name: --- - Amelometasone (JAN)
formula: C26H35FO6
remark: Therapeutic category: 2646
kcf:
ATOM        33
            1   C2x C    18.9700  -26.5300
            2   C5x C    18.9700  -27.9300
            3   C2x C    20.1824  -28.6300
            4   C2y C    21.3949  -27.9300
            5   C1z C    21.3949  -26.5300
            6   C2x C    20.1824  -25.8300
            7   C1x C    22.6073  -28.6300
            8   C1x C    23.8197  -27.9300
            9   C1y C    23.8197  -26.5300
            10  C1z C    22.6073  -25.8300
            11  C1y C    25.0322  -25.8300
            12  C1z C    25.0322  -24.4300
            13  C1x C    23.8197  -23.7300
            14  C1y C    22.6073  -24.4300
            15  C1x C    27.4570  -25.8300
            16  C1y C    27.4570  -24.4300
            17  C1z C    26.2446  -23.7300
            18  O5x O    17.7576  -28.6300
            19  C1a C    21.3949  -25.1302
            20  O1a O    21.3969  -23.7312
            21  C1a C    25.0322  -23.0300
            22  C5a C    26.2446  -21.9800
            23  O7a O    28.0170  -22.6800
            24  C7a C    29.4170  -22.6800
            25  O7a O    30.1127  -23.8850
            26  C1b C    30.1127  -21.4750
            27  C1a C    31.4999  -21.4751
            28  O5a O    27.4611  -21.2777
            29  C1b C    25.0362  -21.2823
            30  O2a O    23.8427  -21.9716
            31  C1a C    22.6544  -21.2855
            32  X   F    22.6073  -27.2300
            33  C1a C    28.6566  -23.7373
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   23  24 1
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   22  28 2
            32   22  29 1
            33   29  30 1
            34   30  31 1
            35   10  32 1 #Down
            36   16  33 1 #Up


entry: D01157
name: --- - Cefepime hydrochloride (USP) - Cefepime dihydrochloride (JP15) - Maxipime (TN) - CFPM
formula: C19H25N6O5S2. Cl. H2O. HCl
activity: Antibacterial
remark: Same as: C12557 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        35
            1   X   Cl   21.7576  -19.0547
            2   X   Cl   32.0752  -14.6454 #-
            3   O0  O    24.8743  -19.0547
            4   C1y C    28.4608  -15.3000
            5   N1y N    28.4608  -16.6914
            6   C2y C    29.6659  -17.3870
            7   C2y C    30.8708  -16.6914
            8   C1x C    30.8708  -15.3000
            9   S2x S    29.6659  -14.6043
            10  C1y C    27.0693  -15.3000
            11  C5x C    27.0693  -16.6914
            12  N1b N    25.8646  -14.6043
            13  C5a C    24.6595  -15.3000
            14  O5a O    24.6595  -16.6914
            15  O5x O    25.8646  -17.3870
            16  C2c C    23.4545  -14.6043
            17  C1b C    32.0943  -17.3981
            18  C8y C    22.2302  -15.3116
            19  N2y N    33.3043  -16.6998 #+
            20  C8x C    21.0981  -14.4798
            21  S2x S    19.9524  -15.2981
            22  C8y C    20.3766  -16.6406
            23  N5x N    21.7844  -16.6520
            24  N2b N    23.4544  -13.1916
            25  O2a O    22.2405  -12.4909
            26  C1a C    21.0461  -13.1806
            27  C6a C    29.6659  -18.7950
            28  O6a O    30.8815  -19.4968
            29  O6a O    28.4519  -19.4960
            30  C1x C    33.3045  -15.2882
            31  C1x C    34.6466  -17.1362
            32  C1x C    35.4764  -15.9943
            33  C1x C    34.6469  -14.8522
            34  C1a C    33.3043  -18.1026
            35  N1a N    19.5329  -17.7822
BOND        35
            1     4   5 1
            2     5   6 1
            3     6   7 2
            4     7   8 1
            5     8   9 1
            6     4   9 1
            7     4  10 1
            8    10  11 1
            9     5  11 1
            10   10  12 1 #Up
            11   12  13 1
            12   13  14 2
            13   11  15 2
            14   13  16 1
            15    7  17 1
            16   16  18 1
            17   17  19 1
            18   18  20 2
            19   20  21 1
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   16  24 2
            24   24  25 1
            25   25  26 1
            26    6  27 1
            27   27  28 1
            28   27  29 2
            29   19  30 1
            30   19  31 1
            31   31  32 1
            32   32  33 1
            33   30  33 1
            34   19  34 1
            35   22  35 1


entry: D01158
name: --- - Furazabol (JAN) - Miotolan (TN)
formula: C20H30N2O2
remark: Therapeutic category: 2449
kcf:
ATOM        24
            1   C1x C    29.3814  -18.5358
            2   C1x C    29.3814  -15.8220
            3   C1z C    30.5524  -16.5004
            4   C1y C    30.5466  -17.8573
            5   C1x C    31.7187  -18.5408
            6   C1x C    32.8968  -17.8674
            7   C1y C    31.7304  -15.8269
            8   C1y C    32.8968  -16.5133
            9   C1x C    32.9190  -13.8066
            10  C1x C    31.7414  -14.4737
            11  C1z C    34.0855  -14.4929
            12  C8y C    28.2034  -17.8573
            13  C8y C    28.2097  -16.5048
            14  N5x N    26.9253  -16.0809
            15  O2x O    26.1254  -17.1713
            16  N5x N    26.9151  -18.2691
            17  C1a C    34.0763  -13.1355
            18  C1a C    30.5403  -15.1435
            19  C1y C    34.1228  -15.8571
            20  C1x C    35.4317  -16.2431
            21  C1x C    36.2033  -15.1175
            22  C1z C    35.3713  -14.0359
            23  C1a C    36.7206  -13.7846
            24  O1a O    35.3713  -12.6359
BOND        28
            1     5   6 1
            2    11  19 1
            3     6   8 1
            4     7   3 1
            5     2  13 1
            6    12   1 1
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 1
            11   16  12 2
            12    1   4 1
            13   11  17 1 #Up
            14    7   8 1
            15    3  18 1 #Up
            16    8  19 1
            17   11   9 1
            18    9  10 1
            19   10   7 1
            20    3   2 1
            21    3   4 1
            22    4   5 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   11  22 1
            27   22  23 1 #Down
            28   22  24 1 #Up


entry: D01159
name: --- - Gestonorone caproate (JAN/USAN) - Depostat (TN)
formula: C26H38O4
activity: Progestin
remark: Therapeutic category: 2479
kcf:
ATOM        30
            1   C1z C    21.5901  -13.5529
            2   C5a C    21.5815  -12.1786
            3   O5a O    22.7672  -11.4843
            4   C1a C    20.3873  -11.4990
            5   O7a O    22.7752  -12.8657
            6   C7a C    23.9619  -13.5527
            7   C1b C    25.1486  -12.8657
            8   C1b C    26.3353  -13.5527
            9   C1b C    27.5220  -12.8657
            10  C1b C    28.7086  -13.5527
            11  C1a C    29.8953  -12.8657
            12  O7a O    23.9619  -14.9267
            13  C1z C    20.3973  -14.2399
            14  C1y C    20.3973  -15.6139
            15  C1x C    22.7760  -15.6139
            16  C1x C    22.7760  -14.2399
            17  C1x C    14.4431  -16.2733
            18  C5x C    14.4431  -17.6474
            19  C2x C    15.6359  -18.3344
            20  C1x C    15.6359  -15.5863
            21  C1y C    16.8218  -16.2733
            22  C2y C    16.8158  -17.6474
            23  C1x C    18.0028  -18.3394
            24  C1x C    19.1958  -17.6575
            25  C1y C    18.0146  -15.5913
            26  C1y C    19.1958  -16.2863
            27  C1x C    19.2183  -13.5454
            28  C1x C    18.0258  -14.2209
            29  C1a C    20.3903  -12.8658
            30  O5x O    13.2534  -18.3349
BOND        33
            1     8   9 1
            2     1   5 1 #Down
            3     9  10 1
            4    17  18 1
            5    18  19 1
            6    19  22 2
            7    21  20 1
            8    20  17 1
            9     2   3 2
            10   10  11 1
            11    5   6 1
            12    6  12 2
            13   21  22 1
            14   22  23 1
            15   23  24 1
            16   24  26 1
            17   25  21 1
            18    1   2 1 #Up
            19    6   7 1
            20    2   4 1
            21    7   8 1
            22   25  26 1
            23   26  14 1
            24   13  27 1
            25   27  28 1
            26   28  25 1
            27   13  14 1
            28   13  29 1 #Up
            29   15  16 1
            30   16   1 1
            31    1  13 1
            32   14  15 1
            33   18  30 2


entry: D01160
name: --- - Saquinavir mesylate (USP) - Saquinavir mesilate (JAN) - Invirase (TN)
formula: C38H50N6O5. CH4SO3
activity: Antiviral
remark: Same as: C12560 Therapeutic category: 6250
kcf:
ATOM        54
            1   S4a S    35.2171  -19.8824
            2   C1a C    33.8229  -19.8650
            3   O1d O    36.6116  -19.8767
            4   O3c O    35.2171  -18.4765
            5   O3c O    35.2114  -21.2826
            6   N1y N    27.3631  -17.7501
            7   C1y C    28.5708  -17.0476
            8   C1x C    27.3573  -19.1438
            9   C1b C    26.1552  -17.0476
            10  C1x C    29.7728  -17.7501
            11  C5a C    28.5708  -15.6539
            12  C1y C    28.5650  -19.8289
            13  C1c C    24.9475  -17.7443
            14  C1y C    29.7728  -19.1438
            15  N1b N    29.7786  -14.9630
            16  O5a O    27.3747  -14.9571
            17  C1x C    28.5592  -21.2168
            18  C1c C    23.7396  -17.0418
            19  O1a O    24.9416  -19.1380
            20  C1x C    30.9689  -19.8405
            21  C1d C    30.9865  -15.6598
            22  C1x C    29.7612  -21.9252
            23  C1b C    23.7455  -15.6423
            24  N1b N    22.5319  -17.7328
            25  C1x C    30.9573  -21.2342
            26  C8y C    24.9532  -14.9398
            27  C5a C    21.3356  -17.0359
            28  C8x C    26.1611  -14.2429
            29  C8x C    23.7396  -14.2546
            30  C1c C    20.1279  -17.7211
            31  O5a O    21.3356  -15.6366
            32  C8x C    26.1552  -12.8436
            33  C8x C    23.7339  -12.8551
            34  N1b N    18.9202  -17.0243
            35  C1b C    20.1221  -19.4632
            36  C8x C    24.9359  -12.1468
            37  C5a C    17.7123  -17.7154
            38  C5a C    21.3299  -20.1716
            39  C8y C    16.5103  -17.0243
            40  O5a O    17.7123  -19.1088
            41  N1a N    21.3299  -21.5653
            42  O5a O    22.5376  -19.4805
            43  N5x N    15.2967  -17.7095
            44  C8x C    16.5162  -15.6250
            45  C8y C    14.0887  -17.0127
            46  C8x C    15.3083  -14.9223
            47  C8y C    14.1005  -15.6133
            48  C8x C    12.8927  -17.7095
            49  C8x C    12.8927  -14.9165
            50  C8x C    11.6850  -17.0127
            51  C8x C    11.6850  -15.6133
            52  C1a C    32.1934  -16.3566
            53  C1a C    31.6771  -14.4632
            54  C1a C    30.2838  -16.8771
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1


entry: D01161
name: --- - Fulvestrant (JAN/USAN) - Faslodex (TN)
formula: C32H47F5O3S
activity: Treatment of breast cancer [antiestrogen]
remark: Therapeutic category: 2499
kcf:
ATOM        41
            1   C8x C    10.1500   -9.1700
            2   C8y C    10.1500  -10.5700
            3   C8x C    11.3624  -11.2700
            4   C8y C    12.5749  -10.5700
            5   C8y C    12.5749   -9.1700
            6   C8x C    11.3624   -8.4700
            7   C1x C    13.7873  -11.2700
            8   C1y C    14.9997  -10.5700
            9   C1y C    14.9997   -9.1700
            10  C1y C    13.7873   -8.4700
            11  C1y C    16.2122   -8.4700
            12  C1z C    16.2122   -7.0700
            13  C1x C    14.9997   -6.3700
            14  C1x C    13.7873   -7.0700
            15  C1x C    17.5437   -8.9026
            16  C1x C    18.3666   -7.7700
            17  C1y C    17.5437   -6.6374
            18  O1a O     8.9376  -11.2700
            19  C1a C    16.2122   -5.6700
            20  O1a O    17.9751   -5.3099
            21  C1b C    16.1973  -11.2615
            22  C1b C    17.3856  -10.5755
            23  C1b C    18.5764  -11.2631
            24  S4a S    19.7660  -10.5763
            25  C1b C    20.9561  -11.2635
            26  C1b C    22.1462  -10.5765
            27  C1b C    23.3361  -11.2637
            28  O3c O    19.7662   -9.1702
            29  C1d C    24.5262  -10.5765
            30  C1d C    25.7386   -9.8765
            31  X   F    25.2165  -11.7727
            32  X   F    23.8171   -9.3478
            33  X   F    26.9511   -9.1765
            34  X   F    25.0413   -8.6686
            35  X   F    26.4410  -11.0932
            36  C1b C    16.1973  -11.2615
            37  C1b C    17.3856  -10.5755
            38  C1b C    16.1973  -11.2615
            39  C1b C    17.3856  -10.5755
            40  C1b C    16.1973  -11.2615
            41  C1b C    17.3856  -10.5755
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   24  28 2
            29   27  29 1
            30   29  30 1
            31   29  31 1
            32   29  32 1
            33   30  33 1
            34   30  34 1
            35   30  35 1
            36    8  21 1 #Down
            37   21  22 1
            38   22  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  23 1


entry: D01162
name: --- - Verteporfin (JAN/USAN) - Visudyne (TN)
formula: (C41H42N4O8)m. (C41H42N4O8)n
activity: Antineoplastic
remark: Therapeutic category: 1319
comment: Mixture
kcf:
ATOM        106
            1   C8y C    11.5107   -7.4165
            2   C8x C    12.7873   -6.9386
            3   N4x N    11.2834   -9.0021
            4   C8y C    14.0346   -7.4631
            5   C8y C     9.8961   -9.0078
            6   C8y C    15.2412   -6.7462
            7   N5x N    14.3319   -8.9730
            8   C8x C     9.2259  -10.2960
            9   C8y C    16.2904   -7.6788
            10  C8y C    15.7250   -8.9611
            11  C8y C     9.8961  -11.5783
            12  C8x C    16.2497  -10.2610
            13  C8y C     9.2549  -12.8373
            14  N5x N    11.2776  -11.5723
            15  C8y C    15.6900  -11.5550
            16  C8y C    10.2634  -13.8049
            17  C8y C    11.5050  -13.1696
            18  C8y C    16.2963  -12.8316
            19  N4x N    14.3027  -11.6074
            20  C1b C    10.3217  -15.2097
            21  C8x C    12.7873  -13.6475
            22  C8y C    15.2762  -13.7817
            23  C8y C    14.0463  -13.1230
            24  C1b C     9.0918  -15.9150
            25  C7a C     9.0861  -17.3256
            26  C1b C    15.2691  -15.1725
            27  C1b C    16.4733  -15.8759
            28  C6a C    16.4662  -17.2705
            29  O6a O    17.6704  -17.9738
            30  C1a C    17.6850  -12.8272
            31  C2b C    17.6850   -7.6787
            32  C2a C    18.3824   -8.8862
            33  C1a C    15.2339   -5.3473
            34  C1z C     9.2549   -7.7371
            35  C2y C    10.2671   -6.7549
            36  C2x C     9.9226   -5.3872
            37  C2x C     8.5659   -5.0016
            38  C2y C     7.5536   -5.9839
            39  C1y C     7.8981   -7.3516
            40  C7a C     6.2123   -5.6027
            41  C7a C     6.8972   -8.3227
            42  O7a O     5.8717   -4.2503
            43  C1a C     3.8699   -6.1925
            44  O7a O     7.2378   -9.6750
            45  O7a O     5.5559   -7.9415
            46  O7a O     5.2153   -6.5892
            47  C1a C     4.5550   -8.9126
            48  C1a C     7.8597  -12.8343
            49  C1a C     8.2612   -8.7209
            50  O7a O    10.2908  -18.0277
            51  O7a O     7.8754  -18.0179
            52  O6a O    15.2296  -17.9760
            53  C1a C     6.6803  -17.3207
            54  C8y C    31.1500   -7.5600
            55  C8x C    32.4800   -7.0700
            56  N4x N    30.9400   -9.1700
            57  C8y C    33.6700   -7.6300
            58  C8y C    29.5400   -9.1700
            59  C8y C    34.9300   -6.8600
            60  N5x N    34.0200   -9.1000
            61  C8x C    28.9100  -10.4300
            62  C8y C    35.9800   -7.8400
            63  C8y C    35.4200   -9.1000
            64  C8y C    29.5400  -11.6900
            65  C8x C    35.9100  -10.4300
            66  C8y C    28.9100  -12.9500
            67  N5x N    30.9400  -11.6900
            68  C8y C    35.3500  -11.6900
            69  C8y C    29.9600  -13.9300
            70  C8y C    31.1500  -13.3000
            71  C8y C    35.9800  -12.9500
            72  N4x N    33.9500  -11.7600
            73  C1b C    29.9600  -15.3300
            74  C8x C    32.4800  -13.7900
            75  C8y C    34.9300  -13.9300
            76  C8y C    33.7400  -13.2300
            77  C1b C    28.7700  -16.0300
            78  C6a C    28.7700  -17.5000
            79  C1b C    34.9300  -15.3300
            80  C1b C    36.1200  -16.0300
            81  C7a C    36.1200  -17.4300
            82  O7a O    37.3100  -18.1300
            83  C1a C    37.3800  -12.9500
            84  C2b C    37.3800   -7.8400
            85  C2a C    38.0800   -9.0300
            86  C1a C    34.9300   -5.4600
            87  C1z C    28.9100   -7.9100
            88  C2y C    29.9600   -6.8600
            89  C2x C    29.6100   -5.5300
            90  C2x C    28.2100   -5.1100
            91  C2y C    27.2300   -6.0900
            92  C1y C    27.5800   -7.4900
            93  C7a C    25.9000   -5.7400
            94  C7a C    26.6000   -8.4700
            95  O7a O    25.5500   -4.4100
            96  C1a C    23.5200   -6.3000
            97  O7a O    26.8800   -9.8000
            98  O7a O    25.2000   -8.0500
            99  O7a O    24.9200   -6.7200
            100 C1a C    24.2200   -9.0300
            101 C1a C    27.5100  -12.9500
            102 C1a C    27.9300   -8.8900
            103 O6a O    29.9600  -18.2000
            104 O6a O    27.5800  -18.1300
            105 O7a O    34.9300  -18.1300
            106 C1a C    33.7119  -17.4399
BOND        116
            1    16  17 1
            2    21  23 1
            3    22  23 2
            4    22  26 1
            5     1  35 1
            6    26  27 1
            7     1   2 2
            8    27  28 1
            9     1   3 1
            10   28  29 2
            11    2   4 1
            12    3   5 1
            13   18  30 1
            14    4   6 1
            15    9  31 1
            16    4   7 2
            17   31  32 2
            18    5   8 2
            19    6  33 1
            20    6   9 2
            21    7  10 1
            22    8  11 1
            23   10  12 2
            24   11  13 1
            25   11  14 2
            26   34  35 1
            27   35  36 2
            28   36  37 1
            29   37  38 2
            30   38  39 1
            31   39  34 1
            32   12  15 1
            33   38  40 1
            34   13  16 2
            35   39  41 1 #Down
            36   14  17 1
            37   40  42 2
            38   40  46 1
            39   15  18 2
            40   46  43 1
            41   15  19 1
            42   41  44 2
            43   16  20 1
            44   41  45 1
            45   17  21 2
            46   18  22 1
            47   45  47 1
            48   19  23 1
            49   13  48 1
            50   20  24 1
            51   34  49 1 #Up
            52   24  25 1
            53   25  50 2
            54   34   5 1
            55   25  51 1
            56    9  10 1
            57   28  52 1
            58   51  53 1
            59   69  70 1
            60   74  76 1
            61   75  76 2
            62   75  79 1
            63   54  88 1
            64   79  80 1
            65   54  55 2
            66   80  81 1
            67   54  56 1
            68   81  82 2
            69   55  57 1
            70   56  58 1
            71   71  83 1
            72   57  59 1
            73   62  84 1
            74   57  60 2
            75   84  85 2
            76   58  61 2
            77   59  86 1
            78   59  62 2
            79   60  63 1
            80   61  64 1
            81   63  65 2
            82   64  66 1
            83   64  67 2
            84   87  88 1
            85   88  89 2
            86   89  90 1
            87   90  91 2
            88   91  92 1
            89   92  87 1
            90   65  68 1
            91   91  93 1
            92   66  69 2
            93   92  94 1 #Down
            94   67  70 1
            95   93  95 2
            96   93  99 1
            97   68  71 2
            98   99  96 1
            99   68  72 1
            100  94  97 2
            101  69  73 1
            102  94  98 1
            103  70  74 2
            104  71  75 1
            105  98 100 1
            106  72  76 1
            107  66 101 1
            108  73  77 1
            109  87 102 1 #Up
            110  77  78 1
            111  78 103 2
            112  87  58 1
            113  78 104 1
            114  62  63 1
            115  81 105 1
            116 105 106 1


entry: D01163
name: --- - Ergometrine maleate (JP15) - Ergonovine maleate (USP) - Ergometrine (TN)
formula: C19H23N3O2. C4H4O4
activity: Oxytocic
remark: Therapeutic category: 2531
kcf:
ATOM        32
            1   C8x C    21.3905  -16.1433
            2   C8x C    21.3905  -17.5095
            3   C8x C    22.5765  -15.4603
            4   C8y C    23.7556  -16.1433
            5   C1x C    26.1159  -17.5196
            6   C2y C    24.9417  -15.4653
            7   C1y C    26.1161  -16.1562
            8   N1y N    27.3016  -15.4845
            9   C1y C    26.1385  -13.4312
            10  C2x C    24.9528  -14.1026
            11  C8y C    23.7498  -17.5095
            12  C8y C    22.5732  -18.1867
            13  N4x N    22.5716  -19.5443
            14  C8x C    24.9230  -19.5472
            15  C8y C    24.9246  -18.1897
            16  C5a C    26.0796  -12.0650
            17  N1b N    27.2683  -11.3917
            18  O5a O    24.9022  -11.3722
            19  C1c C    28.4457  -12.0844
            20  C1b C    29.6345  -11.4111
            21  C1a C    28.4791  -16.1774
            22  C1x C    27.3159  -14.1239
            23  O1a O    30.8223  -12.1102
            24  C1a C    28.4344  -13.5099
            25  C6a C    37.4774  -17.5583
            26  C2b C    36.7961  -16.3829
            27  O6a O    36.8023  -18.7398
            28  O6a O    38.8405  -17.5519
            29  C2b C    35.1644  -16.3890
            30  C6a C    34.4892  -17.5706
            31  O6a O    33.1261  -17.5706
            32  O6a O    35.1769  -18.7460
BOND        34
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10    8  22 1
            11   22   9 1
            12    9  10 1
            13   10   6 2
            14    4  11 1
            15   15   5 1
            16    5   7 1
            17    6   4 1
            18   11  12 2
            19   12  13 1
            20   14  15 2
            21   15  11 1
            22   13  14 1
            23    1   2 2
            24    9  16 1 #Up
            25    2  12 1
            26   20  23 1
            27   19  24 1 #Down
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   30  32 2


entry: D01165
name: --- - Piperidolate hydrochloride (JAN) - Dactil (TN)
formula: C21H25NO2. HCl
remark: Therapeutic category: 1249
kcf:
ATOM        25
            1   C8x C    19.0043  -21.6507
            2   C8x C    19.0043  -23.0511
            3   C8x C    20.2200  -23.7513
            4   C8x C    21.4286  -23.0511
            5   C8y C    21.4286  -21.6507
            6   C8x C    20.2200  -20.9505
            7   C1c C    22.6419  -20.9514
            8   C8y C    23.8541  -21.6524
            9   C7a C    22.6430  -19.5510
            10  O7a O    23.8563  -18.8516
            11  O7a O    21.4306  -18.8499
            12  C8x C    23.8476  -23.0509
            13  C8x C    25.0598  -23.7520
            14  C8x C    26.2731  -23.0526
            15  C8x C    26.2741  -21.6522
            16  C8x C    25.0618  -20.9512
            17  C1y C    23.8573  -17.4512
            18  C1x C    25.0694  -16.7541
            19  C1x C    25.0705  -15.3537
            20  C1x C    23.8583  -14.6525
            21  N1y N    22.6450  -15.3519
            22  C1x C    22.6440  -16.7522
            23  C1b C    21.4327  -14.6508
            24  C1a C    20.2194  -15.3500
            25  X   Cl   30.1862  -18.6802
BOND        26
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     8  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16   8 1
            10   10  17 1
            11    7   8 1
            12    1   2 2
            13    7   9 1
            14    2   3 1
            15    9  10 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22    3   4 2
            23   21  23 1
            24    9  11 2
            25   23  24 1
            26    4   5 1


entry: D01166
name: --- - Mafenide acetate (JAN/USP) - Sulfamylon (TN)
formula: C7H10N2O2S. C2H4O2
activity: Anti-infective, topical
remark: Therapeutic category: 2639
kcf:
ATOM        16
            1   C8y C    21.8698  -18.9964
            2   C8x C    23.0200  -18.3132
            3   C8x C    21.8058  -20.3451
            4   S4a S    20.6963  -18.3249
            5   C8x C    24.1819  -18.9905
            6   C8x C    23.0317  -21.0107
            7   N1a N    21.4553  -17.0579
            8   O3c O    19.3767  -17.5834
            9   O3c O    19.8439  -19.7963
            10  C8y C    24.1819  -20.3334
            11  C1b C    25.3555  -21.0049
            12  N1a N    26.5116  -20.3276
            13  C6a C    30.7659  -19.2350
            14  C1a C    31.9862  -19.9414
            15  O6a O    29.5516  -19.9414
            16  O6a O    30.7659  -17.8279
BOND        15
            1     1   4 1
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     4   8 2
            6     4   9 2
            7     5  10 2
            8    10  11 1
            9    11  12 1
            10    6  10 1
            11    1   2 2
            12    1   3 1
            13   13  14 1
            14   13  15 1
            15   13  16 2


entry: D01167
name: --- - Magnesium oxide (JP15/USP) - Magmitt (TN)
formula: MgO
activity: Pharmaceutic aid [sorbent]
remark: Same as: C12567 Therapeutic category: 2344
comment: Component of Kolantyl (TN)
kcf:
ATOM        2
            1   Z   Mg   24.9553  -19.0697
            2   O0  O    26.9853  -19.0697
BOND        1
            1     1   2 2


entry: D01169
name: --- - Sodium hydroxide (JP15/NF) - Sodium hydroxide (TN)
formula: Na. OH
activity: Pharmaceutic aid [alkalizing agent]
remark: Same as: C12569
comment: Component of Zegerid (TN)
kcf:
ATOM        2
            1   Z   Na   26.2917  -18.0953 #+
            2   O0  O    29.8200  -18.1300 #-
BOND        0


entry: D01170
name: --- - Zinc oxide (JP15/USP) - Zinc oxide (TN)
formula: ZnO
activity: Astringent: Protectant [topical]
remark: Therapeutic category: 2621 2649
comment:
Component of Calamine Lotion (TN), Neodyne (TN), Neodyne (TN), Neotriozinc (TN), Palpack V (TN), Phenol and zinc oxide liniment (TN), Surgicalpack N (TN), Vusion (TN)

kcf:
ATOM        2
            1   Z   Zn   23.5808  -18.6908
            2   O0  O    25.5408  -18.6908
BOND        1
            1     1   2 2


entry: D01171
name: --- - Monatepil maleate (JAN/USAN)
formula: C28H30FN3OS. C4H4O4
activity: Anti-anginal; Antihypertensive
kcf:
ATOM        42
            1   C1y C    16.8032  -18.5742
            2   C1x C    16.0685  -21.6630
            3   S2x S    17.4847  -21.6731
            4   C8y C    18.0719  -19.1995
            5   C8y C    18.3800  -20.5806
            6   C8x C    19.7303  -21.0043
            7   C8x C    20.7724  -20.0469
            8   C8x C    20.4641  -18.6656
            9   C8x C    19.1139  -18.2419
            10  C8y C    15.1960  -20.5467
            11  C8y C    15.5300  -19.1739
            12  C8x C    14.5082  -18.1984
            13  C8x C    13.1523  -18.5956
            14  C8x C    12.8185  -19.9684
            15  C8x C    13.8404  -20.9438
            16  N1b N    16.8155  -17.1597
            17  C5a C    18.0467  -16.4633
            18  O5a O    18.0592  -15.0489
            19  C1b C    19.2653  -17.1813
            20  C1b C    20.4965  -16.4849
            21  C1b C    21.7152  -17.2029
            22  N1y N    22.9463  -16.5065
            23  C1x C    24.1636  -17.2259
            24  C1x C    25.3948  -16.5295
            25  N1y N    25.4071  -15.1150
            26  C1x C    24.1885  -14.3972
            27  C1x C    22.9573  -15.0934
            28  C8y C    26.6383  -14.4186
            29  C8x C    27.8513  -15.1339
            30  C8x C    29.1525  -14.4375
            31  C8y C    29.0948  -13.0232
            32  C8x C    27.8762  -12.3052
            33  C8x C    26.6452  -13.0016
            34  X   F    30.3260  -12.3268
            35  C6a C    29.7373  -20.0947
            36  C2b C    29.0930  -18.9832
            37  O6a O    29.0988  -21.2121
            38  O6a O    31.0262  -20.0887
            39  C2b C    27.5499  -18.9891
            40  C6a C    26.9115  -20.1064
            41  O6a O    25.6225  -20.1064
            42  O6a O    27.5618  -21.2179
BOND        45
            1     7   8 1
            2    19  20 1
            3     8   9 2
            4    20  21 1
            5     9   4 1
            6    21  22 1
            7     2   3 1
            8    11   1 1
            9     1   4 1
            10   10   2 1
            11   22  23 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   27  22 1
            17   25  28 1
            18   10  11 2
            19   11  12 1
            20   12  13 2
            21   13  14 1
            22   14  15 2
            23   28  29 2
            24   29  30 1
            25   30  31 2
            26   31  32 1
            27   32  33 2
            28   33  28 1
            29   15  10 1
            30   31  34 1
            31    5   3 1
            32    1  16 1
            33    4   5 2
            34   16  17 1
            35    5   6 1
            36   17  18 2
            37    6   7 2
            38   17  19 1
            39   35  36 1
            40   35  37 1
            41   35  38 2
            42   36  39 2
            43   39  40 1
            44   40  41 1
            45   40  42 2


entry: D01172
name: --- - Diphenylpyraline hydrochloride (JAN) - Hispril (TN) - Vena (TN)
formula: C19H23NO. HCl
remark: Therapeutic category: 4415
kcf:
ATOM        22
            1   C8x C    15.8965  -18.3777
            2   C8x C    15.8965  -19.7781
            3   C8x C    17.1122  -20.4783
            4   C8x C    18.3208  -19.7781
            5   C8y C    18.3208  -18.3777
            6   C8x C    17.1122  -17.6775
            7   C1c C    19.5341  -17.6783
            8   C8y C    20.7462  -18.3795
            9   O2a O    19.5351  -16.2779
            10  C8x C    20.7398  -19.7779
            11  C8x C    21.9519  -20.4789
            12  C8x C    23.1653  -19.7798
            13  C8x C    23.1663  -18.3794
            14  C8x C    21.9540  -17.6782
            15  C1y C    20.7485  -15.5788
            16  C1x C    21.9589  -16.2788
            17  C1x C    23.1722  -15.5796
            18  N1y N    23.1733  -14.1792
            19  C1x C    21.9609  -13.4780
            20  C1x C    20.7478  -14.1773
            21  C1a C    24.3866  -13.4799
            22  X   Cl   27.6442  -16.9632
BOND        23
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     8  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   8 1
            10    9  15 1
            11    5   7 1
            12    7   8 1
            13    1   2 2
            14    7   9 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  15 1
            21    2   3 1
            22   18  21 1
            23    3   4 2


entry: D01173
name: --- - Cilnidipine (JAN) - Atelec (TN)
formula: C27H28N2O7
remark: Therapeutic category: 2149
kcf:
ATOM        36
            1   C2y C    24.6047  -12.8785
            2   C2y C    24.6047  -14.2686
            3   C1y C    25.8115  -14.9635
            4   C2y C    27.0112  -14.2686
            5   C2y C    27.0112  -12.8785
            6   N1x N    25.8115  -12.1834
            7   C8y C    25.8132  -16.3537
            8   C8x C    24.6163  -17.0454
            9   C8x C    24.6181  -18.4355
            10  C8x C    25.8229  -19.1291
            11  C8y C    27.0259  -18.4325
            12  C8x C    27.0242  -17.0424
            13  N2b N    28.2307  -19.1260 #+
            14  C7a C    28.2157  -14.9626
            15  O7a O    28.2167  -16.3527
            16  O7a O    29.4188  -14.2667
            17  C1b C    30.6233  -14.9609
            18  C2b C    31.8267  -14.2648
            19  C2b C    33.2121  -14.2614
            20  C1a C    28.2157  -12.1842
            21  C1a C    23.4012  -12.1827
            22  C7a C    23.4012  -14.9641
            23  O7a O    22.1970  -14.2697
            24  O7a O    23.4019  -16.3542
            25  C1b C    20.9934  -14.9654
            26  C1b C    19.7892  -14.2709
            27  O2a O    18.5858  -14.9666
            28  O3a O    29.7117  -18.1514
            29  O0  O    28.2324  -20.5161 #-
            30  C8y C    34.4127  -13.5593
            31  C8x C    34.4749  -12.1687
            32  C1a C    17.3815  -14.2723
            33  C8x C    35.5926  -14.3129
            34  C8x C    36.9051  -13.6678
            35  C8x C    36.8974  -12.2772
            36  C8x C    35.7174  -11.5236
BOND        38
            1     3   4 1
            2    17  18 1
            3     4   5 2
            4    18  19 2
            5     5   6 1
            6     5  20 1
            7     7   8 2
            8     1  21 1
            9     8   9 1
            10    2  22 1
            11    9  10 2
            12   22  23 1
            13   10  11 1
            14   22  24 2
            15   11  12 2
            16   23  25 1
            17   12   7 1
            18   25  26 1
            19    6   1 1
            20   26  27 1
            21   11  13 1
            22   13  28 2
            23   13  29 1
            24    4  14 1
            25   19  30 1
            26    3   7 1
            27   14  15 2
            28    1   2 2
            29   14  16 1
            30    2   3 1
            31   31  30 1
            32   16  17 1
            33   27  32 1
            34   30  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   31  36 2


entry: D01175
name: --- - Carpronium chloride (JAN) - Actinamin (TN) - Furozin (TN)
formula: C8H18NO2. Cl
remark: Therapeutic category: 1231 2679
kcf:
ATOM        12
            1   X   Cl   32.4157  -15.5248 #-
            2   C1b C    26.0722  -15.6219
            3   C1b C    24.8555  -14.9176
            4   C1b C    27.2830  -14.9176
            5   C7a C    23.6447  -15.6219
            6   N1d N    28.4940  -15.6219 #+
            7   O7a O    22.4278  -14.9176
            8   O7a O    23.6447  -17.0192
            9   C1a C    21.2228  -15.6103
            10  C1a C    29.7064  -16.3219
            11  C1a C    27.7962  -16.8260
            12  C1a C    29.2001  -14.4035
BOND        10
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 2
            7     7   9 1
            8     6  10 1
            9     6  11 1
            10    6  12 1


entry: D01176
name: --- - Blonanserin (JAN) - AD 5423
formula: C23H30FN3
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   C8y C    18.6615  -14.9275
            2   C8y C    18.6615  -16.3259
            3   C8y C    19.8755  -17.0251
            4   C8x C    21.0824  -16.3259
            5   C8y C    21.0824  -14.9275
            6   N5x N    19.8755  -14.2283
            7   C1x C    17.6737  -17.3297
            8   C1x C    16.2651  -17.3297
            9   C1x C    17.6737  -13.9339
            10  C1x C    15.2715  -16.3301
            11  C1x C    16.2651  -13.9339
            12  C1x C    15.2715  -14.9275
            13  N1y N    22.2940  -14.2292
            14  C8y C    19.8772  -18.4235
            15  C8x C    18.6681  -19.1227
            16  C8x C    18.6698  -20.5211
            17  C8y C    19.8818  -21.2187
            18  C8x C    21.0920  -20.5180
            19  C8x C    21.0902  -19.1196
            20  X   F    19.8836  -22.6171
            21  C1x C    23.5010  -14.9299
            22  C1x C    24.7126  -14.2315
            23  N1y N    24.7136  -12.8331
            24  C1x C    23.5032  -12.1331
            25  C1x C    22.2916  -12.8313
            26  C1b C    25.9252  -12.1348
            27  C1a C    27.1358  -12.8350
BOND        30
            1     5  13 1
            2     3  14 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6     4   5 1
            7     5   6 2
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  18 1
            12   18  19 2
            13   19  14 1
            14    2   7 1
            15   17  20 1
            16    7   8 1
            17    1   9 1
            18    8  10 1
            19    9  11 1
            20   10  12 1
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  13 1
            27   11  12 1
            28   23  26 1
            29    6   1 1
            30   26  27 1


entry: D01177
name: --- - Remifentanil hydrochloride (JAN/USAN) - Ultiva (TN)
formula: C20H28N2O5. HCl
activity: Analgesic
remark: Therapeutic category: 8219
kcf:
ATOM        28
            1   X   Cl   32.8405  -21.1468
            2   C1z C    25.1260  -20.3766
            3   N1c N    26.3270  -19.6886
            4   C1x C    25.1260  -21.7817
            5   C1x C    23.9133  -19.6828
            6   C7a C    25.8198  -21.5893
            7   C8y C    27.5339  -20.3883
            8   C5a C    26.3270  -18.2952
            9   C1x C    23.9133  -22.4873
            10  C1x C    22.6947  -20.3766
            11  O7a O    25.8198  -22.9829
            12  O7a O    27.0267  -20.8839
            13  C8x C    27.5282  -21.7876
            14  C8x C    28.7525  -19.6945
            15  C1b C    25.1203  -17.5955
            16  O5a O    27.5339  -17.5838
            17  N1y N    22.6947  -21.7817
            18  C1a C    26.5137  -24.1956
            19  C8x C    28.7409  -22.4990
            20  C8x C    29.9654  -20.3999
            21  C1a C    23.9017  -18.2952
            22  C1b C    21.4819  -22.4873
            23  C8x C    29.9595  -21.7993
            24  C1b C    20.2749  -21.7817
            25  C7a C    19.0623  -22.4873
            26  O7a O    17.8496  -21.7817
            27  O7a O    19.0563  -23.8866
            28  C1a C    16.6427  -22.4873
BOND        28
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 2
            11    7  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 2
            15    9  17 1
            16   11  18 1
            17   13  19 2
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   19  23 1
            22   22  24 1
            23   24  25 1
            24   25  26 1
            25   25  27 2
            26   26  28 1
            27   10  17 1
            28   20  23 2


entry: D01178
name: --- - Phenethicillin potassium (JP15) - Syncillin (TN) - Synthepen (TN)
formula: C17H19N2O5S. K
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        26
            1   C1y C    27.7000  -14.5226
            2   C5x C    27.7000  -15.9274
            3   N1y N    29.1049  -15.9274
            4   C1y C    29.1049  -14.5226
            5   C1y C    30.4394  -16.3488
            6   C1z C    31.2822  -15.2249
            7   S2x S    30.4394  -14.1010
            8   C1a C    32.2657  -16.2083
            9   C1a C    32.2657  -14.2415
            10  C6a C    30.9311  -17.6833
            11  O0  O    32.3358  -17.6833 #-
            12  O6a O    30.0881  -18.8071
            13  N1b N    26.5059  -13.8201
            14  C5a C    25.3118  -14.5226
            15  O5x O    26.5059  -16.6297
            16  O5a O    25.3118  -15.9274
            17  C1c C    24.0923  -13.8250
            18  O2a O    22.8999  -14.5203
            19  C8y C    21.6863  -13.8196
            20  C1a C    24.0863  -12.4600
            21  C8x C    21.6860  -12.3901
            22  C8x C    20.4735  -11.6903
            23  C8x C    19.2612  -12.3905
            24  C8x C    19.2614  -13.8201
            25  C8x C    20.4740  -14.5198
            26  Z   K    33.8100  -17.7100 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1


entry: D01179
name: --- - Duloxetine hydrochloride (JAN/USAN) - Cymbalta (TN)
formula: C18H19NOS. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor (SNRI)
kcf:
ATOM        22
            1   S2x S    17.1214  -19.0627
            2   C8x C    15.9783  -19.8891
            3   C8x C    16.4140  -21.2272
            4   C8x C    17.8216  -21.2272
            5   C8y C    18.2576  -19.8891
            6   C1c C    19.4627  -19.1831
            7   C1b C    20.6722  -19.8833
            8   C1b C    21.8817  -19.1831
            9   N1b N    23.0912  -19.8833
            10  C1a C    24.3007  -19.1831
            11  O2a O    19.4589  -17.7826
            12  C8y C    20.6699  -17.0791
            13  C8x C    21.8781  -17.7788
            14  C8x C    23.0891  -17.0756
            15  C8x C    23.0856  -15.6751
            16  C8y C    20.6599  -15.6814
            17  C8y C    21.8696  -14.9832
            18  C8x C    21.8698  -13.5864
            19  C8x C    20.6603  -12.8879
            20  C8x C    19.4506  -13.5861
            21  C8x C    19.4504  -14.9828
            22  X   Cl   27.5966  -17.5067
BOND        23
            1     4   5 2
            2     6  11 1 #Up
            3     5   1 1
            4    11  12 1
            5     2   3 2
            6     5   6 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  17 1
            11   16  12 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15    8   9 1
            16    3   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    9  10 1


entry: D01180
name: --- - Trilostane (JAN/USAN) - Modrenal (TN) - Desopan (TN)
formula: C20H27NO3
activity: Adrenocortical suppressant
remark: Therapeutic category: 2499
kcf:
ATOM        24
            1   C2y C    21.9478  -18.5968
            2   C2y C    21.9478  -19.9662
            3   C1x C    23.1401  -17.9120
            4   C1z C    24.3252  -18.5968
            5   C1x C    25.4984  -20.6561
            6   C1x C    26.6906  -19.9765
            7   C1y C    25.5103  -17.9171
            8   C1y C    26.6906  -18.6100
            9   C1x C    26.7135  -15.8782
            10  C1x C    25.4518  -16.5514
            11  C1z C    27.8869  -16.5712
            12  C1y C    27.8771  -17.9326
            13  C1x C    30.2816  -17.9151
            14  C1x C    30.3217  -16.6003
            15  C1y C    29.0777  -15.9048
            16  O1a O    29.0945  -14.5357
            17  C1a C    27.8845  -15.2013
            18  C1a C    24.3126  -17.2273
            19  C1z C    24.3892  -19.9662
            20  C1y C    23.1392  -20.6513
            21  O2x O    24.3314  -21.3317
            22  O1a O    20.7656  -20.6512
            23  C3b C    20.7658  -17.9113
            24  N3a N    19.5688  -17.2202
BOND        28
            1    19   5 1
            2     5   6 1
            3     6   8 1
            4    11  12 1
            5    13  14 1
            6    14  15 1
            7    15  11 1
            8    12  13 1
            9     7   4 1
            10   15  16 1 #Up
            11    4   3 1
            12   11  17 1 #Up
            13    3   1 1
            14    1   2 2
            15    7   8 1
            16    4  18 1 #Up
            17    8  12 1
            18   11   9 1
            19    9  10 1
            20   19  20 1
            21   19  21 1 #Down
            22   20  21 1 #Down
            23   10   7 1
            24    2  22 1
            25    2  20 1
            26    1  23 1
            27    4  19 1
            28   23  24 3


entry: D01181
name: --- - Iobitridol (JAN)
formula: C20H28I3N3O9
remark: Therapeutic category: 7211
kcf:
ATOM        35
            1   C5a C    24.6571  -15.0896
            2   N1c N    25.8720  -14.3903
            3   O5a O    23.4442  -14.3872
            4   C1b C    27.0775  -15.0896
            5   C1c C    28.2881  -14.3887
            6   C1b C    29.4987  -15.0896
            7   O1a O    30.7093  -14.3887
            8   C1a C    25.8744  -12.9885
            9   O1a O    28.2881  -12.9870
            10  C8y C    24.6561  -16.4842
            11  C8y C    25.8738  -17.1851
            12  C8y C    25.8738  -18.5868
            13  C8y C    24.6570  -19.2877
            14  C8y C    23.4472  -18.5868
            15  C8y C    23.4472  -17.1851
            16  X   I    24.6553  -20.6894
            17  X   I    22.2327  -16.4852
            18  X   I    27.0875  -16.4837
            19  C5a C    22.2327  -19.2868
            20  N1c N    21.0243  -18.5799
            21  C1b C    19.8137  -19.2807
            22  C1c C    18.6031  -18.5799
            23  C1b C    17.3925  -19.2807
            24  O1a O    16.1819  -18.5799
            25  O5a O    22.2281  -20.6886
            26  C1a C    21.0276  -17.1781
            27  O1a O    18.6031  -17.1781
            28  N1b N    27.0844  -19.2877
            29  C5a C    28.2950  -18.5940
            30  C1c C    29.5056  -19.2948
            31  C1b C    30.7162  -18.6011
            32  O1a O    31.9268  -19.3020
            33  O5a O    28.2981  -17.1922
            34  C1b C    29.5726  -20.6966
            35  O1a O    30.7150  -21.4002
BOND        35
            1     5   6 1
            2     6   7 1
            3     2   8 1
            4     5   9 1
            5    10   1 1
            6     1   2 1
            7     1   3 2
            8     2   4 1
            9     4   5 1
            10   12  13 1
            11   22  27 1
            12   11  18 1
            13   12  28 1
            14   13  14 2
            15   28  29 1
            16   14  19 1
            17   29  30 1
            18   14  15 1
            19   30  31 1
            20   19  20 1
            21   31  32 1
            22   15  10 2
            23   29  33 2
            24   20  21 1
            25   30  34 1
            26   10  11 1
            27   34  35 1
            28   21  22 1
            29   22  23 1
            30   13  16 1
            31   23  24 1
            32   11  12 2
            33   19  25 2
            34   15  17 1
            35   20  26 1


entry: D01182
name: --- - Alprenolol hydrochloride (JP15/USAN) - Regletin (TN)
formula: C15H23NO2. HCl
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2123
kcf:
ATOM        19
            1   C1b C    12.2500   -5.1800
            2   C1c C    13.4400   -5.8800
            3   C1b C    14.6300   -5.1800
            4   N1b N    15.8200   -5.8800
            5   C1c C    17.0800   -5.1800
            6   C1a C    18.2700   -5.8800
            7   O2a O    10.9900   -5.8800
            8   O1a O    13.4400   -7.2800
            9   C1a C    17.0800   -3.7800
            10  C8y C    10.9900   -7.2800
            11  C8y C     9.7776   -7.9800
            12  C8x C     9.7776   -9.3800
            13  C8x C    10.9900  -10.0800
            14  C8x C    12.2024   -9.3800
            15  C8x C    12.2024   -7.9800
            16  C1b C     8.5821   -7.2896
            17  C2b C     7.3947   -7.9751
            18  C2a C     7.3947   -9.3751
            19  X   Cl   16.8000   -9.1700
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   8 1
            6     7   1 1
            7     5   9 1
            8     1   2 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 2


entry: D01183
name: --- - Tolfenamic acid (JAN) - Clotam (TN)
formula: C14H12ClNO2
remark: Therapeutic category: 1141
kcf:
ATOM        18
            1   C8x C    20.7186  -18.2647
            2   C8x C    20.7186  -19.6642
            3   C8x C    21.9306  -20.3639
            4   C8x C    23.1426  -19.6642
            5   C8y C    23.1426  -18.2647
            6   C8y C    21.9306  -17.5649
            7   C8x C    25.5666  -19.6642
            8   C8y C    25.5666  -18.2647
            9   N1b N    24.3546  -17.5649
            10  C8x C    26.7787  -20.3639
            11  C8y C    27.9907  -19.6642
            12  C8y C    27.9907  -18.2647
            13  C8x C    26.7787  -17.5649
            14  C6a C    21.9306  -16.1656
            15  O6a O    20.7018  -15.4559
            16  O6a O    23.1257  -15.4754
            17  C1a C    29.2067  -17.5626
            18  X   Cl   29.2067  -20.3662
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 2
            17   14  16 1
            18   12  17 1
            19   11  18 1


entry: D01184
name: --- - Octotiamine (JAN) - Neuvita (TN) - Puroffit (TN)
formula: C23H36N4O5S3
remark: Therapeutic category: 3122 3123
comment: Component of Neurovitan (TN)
kcf:
ATOM        35
            1   C8y C    17.2365  -18.0604
            2   C8y C    17.2365  -19.4633
            3   C1b C    18.4464  -17.3532
            4   C8x C    16.0090  -17.3590
            5   N5x N    16.0090  -20.1824
            6   N1a N    18.4464  -20.1707
            7   N5x N    14.8048  -18.0604
            8   C8y C    14.8048  -19.4633
            9   C1a C    13.5949  -20.1647
            10  N1c N    19.6567  -18.0545
            11  C2c C    20.8684  -17.3561
            12  C4a C    19.6557  -19.4530
            13  C1a C    20.8694  -15.9577
            14  C2c C    22.0790  -18.0562
            15  S3a S    23.2907  -17.3580
            16  S3a S    24.5012  -18.0581
            17  C1b C    22.0780  -19.4547
            18  C1b C    23.2885  -20.1549
            19  O1a O    24.5001  -19.4565
            20  C1b C    25.7128  -17.3597
            21  C1b C    26.9235  -18.0599
            22  C1c C    28.1350  -17.3615
            23  C1b C    29.3456  -18.0616
            24  S2a S    28.1361  -15.9631
            25  C5a C    29.3476  -15.2647
            26  C1a C    30.5583  -15.9649
            27  O5a O    29.3488  -13.8662
            28  C1b C    30.5573  -17.3634
            29  C1b C    31.7679  -18.0635
            30  C1b C    32.9794  -17.3651
            31  C7a C    34.1900  -18.0652
            32  O7a O    35.4017  -17.3670
            33  O7a O    34.1890  -19.4636
            34  C1a C    36.6122  -18.0670
            35  O4a O    20.8663  -20.1530
BOND        35
            1     8   9 1
            2    17  18 1
            3    18  19 1
            4     7   8 1
            5    16  20 1
            6     3  10 1
            7    20  21 1
            8     1   2 2
            9    21  22 1
            10   10  11 1
            11   22  23 1
            12    1   3 1
            13   22  24 1
            14   10  12 1
            15   24  25 1
            16    1   4 1
            17   25  26 1
            18   11  13 1
            19   25  27 2
            20    2   5 1
            21   23  28 1
            22   11  14 2
            23   28  29 1
            24    2   6 1
            25   29  30 1
            26   14  15 1
            27   30  31 1
            28    4   7 2
            29   31  32 1
            30   15  16 1
            31   31  33 2
            32    5   8 2
            33   32  34 1
            34   14  17 1
            35   12  35 2


entry: D01185
name: --- - Protizinic acid (JAN)
formula: C17H17NO3S
remark: Therapeutic category: 1149
kcf:
ATOM        22
            1   C8x C    17.8873  -16.1868
            2   C8y C    17.8873  -17.5882
            3   C8x C    19.1039  -18.2889
            4   C8x C    19.1039  -15.4861
            5   C8y C    20.3134  -16.1868
            6   C8y C    20.3072  -17.5882
            7   S2x S    21.5179  -18.2942
            8   N1y N    21.5299  -15.4914
            9   C8y C    22.7406  -16.1972
            10  C8y C    22.7278  -17.5950
            11  C8x C    23.9320  -18.3047
            12  C8x C    25.1488  -17.6169
            13  C8y C    25.1615  -16.2191
            14  C8x C    23.9573  -15.5094
            15  C1c C    26.3815  -15.5294
            16  C6a C    27.5887  -16.2412
            17  C1a C    26.3940  -14.1282
            18  O6a O    27.5760  -17.6424
            19  O6a O    28.8085  -15.5515
            20  C1a C    21.5359  -14.0900
            21  O2a O    16.6740  -18.2896
            22  C1a C    15.4600  -17.5896
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   6 2
            11   13  15 1
            12    6   7 1
            13   15  16 1
            14    7  10 1
            15   15  17 1
            16    9   8 1
            17   16  18 2
            18    8   5 1
            19   16  19 1
            20    5   4 1
            21    8  20 1
            22    4   1 2
            23    2  21 1
            24   21  22 1


entry: D01186
name: --- - Deferoxamine mesilate (JP15) - Deferoxamine mesylate (USP) - Desferal (TN)
formula: C25H48N6O8. CH4SO3
activity: Antidote [to iron poisoning]; Chelating agent
remark: Therapeutic category: 3929
kcf:
ATOM        44
            1   S4a S    36.0451  -17.9825
            2   C1a C    34.6985  -17.9757
            3   O1d O    37.3917  -17.9825
            4   O3c O    36.0382  -19.3291
            5   O3c O    36.0382  -16.6361
            6   C5a C    19.8081  -14.1098
            7   C1a C    17.9754  -14.7872
            8   N1c N    20.9819  -14.7872
            9   O5a O    19.8081  -12.7626
            10  C1b C    22.1477  -14.1098
            11  O1b O    20.9819  -16.1343
            12  C1b C    23.3215  -14.7872
            13  C1b C    24.4873  -14.1098
            14  C1b C    25.6610  -14.7872
            15  C1b C    26.8271  -14.1098
            16  N1b N    27.9928  -14.7872
            17  C5a C    29.1589  -14.1098
            18  C1b C    30.3326  -14.7872
            19  O5a O    29.1589  -12.7626
            20  C1b C    31.4985  -14.1098
            21  C5a C    33.2120  -14.7872
            22  N1c N    34.3777  -14.1098
            23  O5a O    33.2120  -16.1343
            24  C1b C    35.5516  -14.7872
            25  O1b O    34.3777  -12.7626
            26  C1b C    36.7375  -14.1328
            27  C1b C    37.9062  -14.8075
            28  N1a N    39.0747  -14.1328
            29  C5a C    19.8081  -14.1098
            30  N1c N    20.9819  -14.7872
            31  O5a O    19.8081  -12.7626
            32  C1b C    22.1477  -14.1098
            33  O1b O    20.9819  -16.1343
            34  C1b C    23.3215  -14.7872
            35  C1b C    24.4873  -14.1098
            36  C1b C    25.6610  -14.7872
            37  C1b C    26.8271  -14.1098
            38  N1b N    27.9928  -14.7872
            39  C5a C    29.1589  -14.1098
            40  C1b C    30.3326  -14.7872
            41  O5a O    29.1589  -12.7626
            42  C1b C    31.4985  -14.1098
            43  C1b C    35.5516  -14.7872
            44  C1b C    36.7375  -14.1328
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    21  22 1
            6    21  23 2
            7    22  25 1
            8    27  28 1
            9     6   7 1
            10    6   8 1
            11    6   9 2
            12    8  10 1
            13    8  11 1
            14   10  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  29 1
            24   29  30 1
            25   29  31 2
            26   30  32 1
            27   30  33 1
            28   32  34 1
            29   34  35 1
            30   35  36 1
            31   36  37 1
            32   37  38 1
            33   38  39 1
            34   39  40 1
            35   39  41 2
            36   40  42 1
            37   42  21 1
            38   22  24 1
            39   24  26 1
            40   26  43 1
            41   43  44 1
            42   44  27 1


entry: D01187
name: --- - Betazole hydrochloride (JAN) - Histalog (TN)
formula: C5H9N3. 2HCl
kcf:
ATOM        10
            1   X   Cl   31.2423  -20.1181
            2   C8y C    23.4465  -19.3112
            3   C1b C    24.6580  -18.6117
            4   C1b C    25.8693  -19.3112
            5   N1a N    27.0808  -18.6117
            6   N5x N    23.0110  -20.6408
            7   C8x C    22.3116  -18.4859
            8   C8x C    21.1769  -19.3112
            9   N4x N    21.6122  -20.6408
            10  X   Cl   31.2423  -20.1181
BOND        8
            1     4   5 1
            2     2   3 1
            3     3   4 1
            4     6   2 2
            5     2   7 1
            6     7   8 2
            7     8   9 1
            8     9   6 1


entry: D01188
name: --- - Pimilprost (JAN)
formula: C23H40O5
remark: Therapeutic category: 2190
kcf:
ATOM        28
            1   C1x C    20.7517  -18.2409
            2   C1y C    19.6150  -17.4141
            3   C1x C    18.4784  -18.2409
            4   C1y C    20.3155  -19.5726
            5   C1y C    18.9115  -19.5683
            6   C1x C    18.4735  -20.9025
            7   C1y C    19.6072  -21.7310
            8   C1y C    20.7456  -20.9092
            9   C1b C    19.6150  -16.0130
            10  C1b C    20.8285  -15.3124
            11  O2a O    22.0418  -16.0130
            12  C1b C    23.2552  -15.3124
            13  C7a C    24.4687  -16.0128
            14  O7a O    25.6820  -15.3122
            15  O7a O    24.4687  -17.4139
            16  C1a C    26.8955  -16.0128
            17  C2b C    21.9504  -21.5963
            18  C2b C    23.1605  -20.8957
            19  C1c C    24.3705  -21.5894
            20  C1b C    25.5806  -20.8888
            21  C1c C    26.7907  -21.5822
            22  C1b C    28.0008  -20.8817
            23  C1b C    29.2109  -21.5751
            24  C1b C    30.4209  -20.8745
            25  C1a C    31.6310  -21.5681
            26  O1a O    19.6029  -23.1321
            27  O1a O    24.3736  -22.9905
            28  C1a C    26.7938  -22.9834
BOND        29
            1     5   6 1
            2    13  15 2
            3     6   7 1
            4    14  16 1
            5     7   8 1
            6     8  17 1 #Up
            7     8   4 1
            8    17  18 2
            9    18  19 1
            10    2   9 1 #Up
            11   19  20 1
            12    4   1 1
            13   20  21 1
            14    9  10 1
            15   21  22 1
            16    1   2 1
            17   22  23 1
            18   10  11 1
            19   23  24 1
            20    2   3 1
            21   24  25 1
            22   11  12 1
            23    7  26 1 #Down
            24    3   5 1
            25   12  13 1
            26    4   5 1
            27   19  27 1 #Down
            28   13  14 1
            29   21  28 1 #Down


entry: D01189
name: --- - Metiazinic acid (JAN)
formula: C15H13NO2S
remark: Therapeutic category: 1149
kcf:
ATOM        19
            1   C8x C    16.6456  -16.2083
            2   C8x C    16.6598  -17.6098
            3   C8x C    17.8835  -18.2982
            4   C8x C    17.8550  -15.5652
            5   C8y C    19.0717  -16.1836
            6   C8y C    19.0101  -17.5852
            7   S2x S    20.2980  -18.2787
            8   N1y N    20.2814  -15.4757
            9   C8y C    21.4993  -16.1693
            10  C8y C    21.5008  -17.5672
            11  C8x C    22.7123  -18.2649
            12  C8x C    23.9222  -17.5645
            13  C8y C    23.9207  -16.1666
            14  C8x C    22.7092  -15.4689
            15  C1b C    25.1337  -15.4645
            16  C6a C    26.3482  -16.1639
            17  O6a O    26.3498  -17.5655
            18  O6a O    27.5612  -15.4618
            19  C1a C    20.2732  -14.0741
BOND        21
            1     5   4 1
            2     4   1 2
            3     1   2 1
            4     2   3 2
            5     3   6 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    5   6 2
            13   13  15 1
            14    6   7 1
            15   15  16 1
            16    7  10 1
            17   16  17 2
            18    9   8 1
            19   16  18 1
            20    8   5 1
            21    8  19 1


entry: D01191
name: --- - Bisoxatin acetate (JAN/USAN)
formula: C24H19NO6
activity: Laxative
remark: Therapeutic category: 2359
kcf:
ATOM        31
            1   C8x C    21.1244  -20.8241
            2   C8x C    21.1244  -22.2246
            3   C8x C    22.3402  -22.9248
            4   C8x C    22.3402  -20.1239
            5   C8y C    23.5488  -20.8241
            6   C8y C    23.5429  -22.2246
            7   N1x N    24.7527  -22.9299
            8   C5x C    25.9685  -22.2350
            9   C1z C    25.9744  -20.8345
            10  O2x O    24.7646  -20.1290
            11  C8y C    27.3699  -20.8311
            12  O5x O    27.1783  -22.9402
            13  C8y C    25.9744  -19.4345
            14  C8x C    27.1725  -18.7431
            15  C8x C    27.1727  -17.3431
            16  C8y C    25.9604  -16.6428
            17  C8x C    24.7623  -17.3343
            18  C8x C    24.7621  -18.7343
            19  C8x C    28.0856  -22.0633
            20  C8x C    29.4856  -22.0596
            21  C8y C    30.1824  -20.8454
            22  C8x C    29.4667  -19.6132
            23  C8x C    28.0667  -19.6168
            24  O7a O    25.9608  -15.2600
            25  C7a C    27.1803  -14.5563
            26  C1a C    28.3788  -15.2488
            27  O7a O    27.1806  -13.1602
            28  O7a O    31.5699  -20.8418
            29  C7a C    32.2809  -22.0661
            30  O7a O    33.6699  -22.0623
            31  C1a C    31.5883  -23.2728
BOND        34
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10   5 1
            6     1   2 2
            7     9  11 1
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11    4   1 1
            12    5   6 1
            13    8  12 2
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   11  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   11  23 1
            27   16  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 1
            32   28  29 1
            33   29  30 2
            34   29  31 1


entry: D01192
name: --- - Olopatadine hydrochloride (JAN/USAN) - Allelock (TN) - Patanol (TN)
formula: C21H23NO3. HCl
activity: Anti-allergic
remark: Therapeutic category: 4490
kcf:
ATOM        26
            1   X   Cl   32.1790  -17.1701
            2   C8y C    23.9909  -15.9826
            3   C2y C    24.8530  -17.0890
            4   C8y C    24.0435  -14.6139
            5   C8x C    22.7796  -16.6406
            6   C8y C    26.1749  -17.0832
            7   C2b C    24.8530  -18.3994
            8   O2x O    25.6275  -13.6588
            9   C8x C    22.8670  -13.8800
            10  C8y C    21.6090  -15.9243
            11  C8y C    27.0893  -16.1222
            12  C8x C    26.5709  -18.3587
            13  C1b C    23.6998  -19.0633
            14  C1x C    27.0952  -14.5848
            15  C8x C    21.6440  -14.5439
            16  C1b C    20.4035  -16.5766
            17  C8x C    28.3881  -16.4193
            18  C8x C    27.8638  -18.6615
            19  C1b C    22.5059  -18.3645
            20  C6a C    19.2270  -15.8544
            21  C8x C    28.7666  -17.7005
            22  N1c N    21.2946  -19.0576
            23  O6a O    18.0157  -16.5066
            24  O6a O    19.2679  -14.4799
            25  C1a C    20.0948  -18.3587
            26  C1a C    21.2887  -20.4437
BOND        27
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13    9  15 2
            14   10  16 1
            15   11  17 1
            16   12  18 2
            17   13  19 1
            18   16  20 1
            19   17  21 2
            20   19  22 1
            21   20  23 1
            22   20  24 2
            23   22  25 1
            24   22  26 1
            25   10  15 1
            26   11  14 1
            27   18  21 1


entry: D01193
name: --- - Osutidine (JAN) - T 593
formula: C19H28N4O5S2
remark: Therapeutic category: 2325
kcf:
ATOM        30
            1   C8y C    32.3035  -17.3745
            2   C1b C    33.5150  -18.0687
            3   N1b N    34.7264  -17.3674
            4   C1a C    35.9378  -18.0618
            5   C8x C    30.4142  -16.1383
            6   C8y C    30.0483  -17.4850
            7   O2x O    31.2160  -18.2491
            8   C8x C    31.8079  -16.0701
            9   C8y C    15.5100  -16.1216
            10  C8x C    15.5100  -17.5243
            11  C8x C    16.7277  -18.2257
            12  C8y C    17.9383  -17.5243
            13  C8x C    17.9383  -16.1216
            14  C8x C    16.7277  -15.4203
            15  C1c C    19.1443  -18.2185
            16  C1b C    20.3557  -17.5172
            17  N1b N    21.5671  -18.2116
            18  C2c C    22.7785  -17.5102
            19  N1b N    23.9900  -18.2044
            20  C1b C    25.2014  -17.5031
            21  C1b C    26.4128  -18.1973
            22  S2a S    27.6243  -17.4959
            23  C1b C    28.8357  -18.1903
            24  O1a O    19.1460  -19.6212
            25  N2b N    22.7755  -16.1075
            26  S4a S    21.5591  -15.4087
            27  C1a C    20.3460  -16.1128
            28  O3c O    20.5541  -14.4072
            29  O1a O    14.2956  -15.4196
            30  O3c O    22.5448  -14.4072
BOND        31
            1    12  15 1
            2     1   8 2
            3    15  16 1
            4     8   5 1
            5    16  17 1
            6    17  18 1
            7     2   3 1
            8    18  19 1
            9     1   2 1
            10   19  20 1
            11    3   4 1
            12   20  21 1
            13    5   6 2
            14   21  22 1
            15    6   7 1
            16   22  23 1
            17    9  10 2
            18   15  24 1 #Down
            19   10  11 1
            20   18  25 2
            21   11  12 2
            22   25  26 1
            23   12  13 1
            24   26  27 1
            25   13  14 2
            26   26  28 2
            27   23   6 1
            28   14   9 1
            29    9  29 1
            30    7   1 1
            31   26  30 2


entry: D01194
name: --- - Ferrous fumarate (JAN/USP) - Feostat (TN) - Ferrum (TN)
formula: C4H2O4. Fe
activity: Hematinic
remark: Therapeutic category: 3222
kcf:
ATOM        9
            1   C6a C    30.1475  -13.5092
            2   C2b C    31.3586  -14.2112
            3   O0  O    28.9365  -14.2112 #-
            4   O6a O    30.1475  -12.1111
            5   C2b C    32.5753  -13.5092
            6   C6a C    33.7863  -14.2112
            7   O0  O    34.9973  -13.5092 #-
            8   O6a O    33.7863  -15.6093
            9   Z   Fe   25.8300  -13.9300 #2+
BOND        7
            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


entry: D01195
name: --- - Prothionamide (JP15) - Protionamide - Trevintix (TN)
formula: C9H12N2S
kcf:
ATOM        12
            1   C8y C    27.1925  -18.4288
            2   C8x C    25.9796  -19.1285
            3   C8x C    27.1925  -17.0294
            4   C2c C    28.3994  -19.1285
            5   C8y C    24.7610  -18.4288
            6   C8x C    25.9796  -16.3240
            7   N1a N    29.6062  -18.4288
            8   S0  S    28.3878  -20.5278
            9   N5x N    24.7610  -17.0294
            10  C1b C    23.5483  -19.1285
            11  C1b C    22.3355  -18.4288
            12  C1a C    21.1277  -19.1268
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11    6   9 2
            12   11  12 1


entry: D01196
name: --- - Acetazolamide sodium (JAN) - Diamox (TN)
formula: C4H5N4O3S2. Na
remark: Therapeutic category: 2134
kcf:
ATOM        14
            1   N5x N    25.5209  -16.3791
            2   C8y C    25.9582  -15.0505
            3   S2x S    24.8212  -14.2224
            4   C8y C    23.6844  -15.0505
            5   N5x N    24.1217  -16.3791
            6   N1b N    27.1654  -14.3451
            7   C5a C    28.3702  -15.0373
            8   C1a C    29.5819  -14.3378
            9   O5a O    28.3733  -16.4368
            10  S4a S    22.2790  -15.0465
            11  O3c O    22.2790  -13.6470
            12  O3c O    20.8795  -15.0465
            13  N0  N    22.2790  -16.4461 #-
            14  Z   Na   19.6199  -17.1459 #+
BOND        13
            1     6   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     7   9 2
            6     3   4 1
            7     4   5 2
            8     5   1 1
            9     2   6 1
            10    4  10 1
            11   10  11 2
            12   10  12 2
            13   10  13 1


entry: D01197
name: --- - Bencyclane fumarate (JAN) - Halidor (TN)
formula: C19H31NO. C4H4O4
remark: Therapeutic category: 2190
kcf:
ATOM        29
            1   C6a C    26.1339  -16.8322
            2   C2b C    27.3458  -17.5347
            3   O6a O    24.9221  -17.5347
            4   O6a O    26.1339  -15.4332
            5   C2b C    28.5633  -16.8322
            6   C6a C    29.7751  -17.5347
            7   O6a O    30.9869  -16.8322
            8   O6a O    29.7751  -18.9338
            9   C8x C    14.5658  -18.7368
            10  C8x C    14.5658  -20.1374
            11  C8x C    15.7817  -20.8377
            12  C8x C    16.9904  -20.1374
            13  C8x C    16.9904  -18.7368
            14  C8y C    15.7817  -18.0366
            15  C1b C    15.7835  -16.6360
            16  C1z C    14.5714  -15.9341
            17  O2a O    15.7810  -15.2339
            18  C1b C    16.9906  -15.9341
            19  C1b C    18.2002  -15.2339
            20  C1b C    19.4098  -15.9341
            21  N1c N    20.6194  -15.2339
            22  C1a C    21.8290  -15.9341
            23  C1x C    14.2687  -14.5689
            24  C1x C    11.7459  -14.5354
            25  C1x C    13.0100  -13.9473
            26  C1x C    11.4186  -15.9005
            27  C1x C    12.2826  -17.0059
            28  C1x C    13.6849  -17.0159
            29  C1a C    20.6194  -13.8333
BOND        29
            1     5   6 1
            2     6   7 1
            3     6   8 2
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 2
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16    9  10 2
            17   10  11 1
            18   24  25 1
            19   25  23 1
            20   11  12 2
            21   24  26 1
            22   23  16 1
            23   12  13 1
            24   26  27 1
            25   13  14 2
            26   16  28 1
            27   27  28 1
            28   14   9 1
            29   21  29 1


entry: D01198
name: --- - Toborinone (JAN/USAN)
formula: C21H24N2O5
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        28
            1   C8x C    21.2922  -20.7318
            2   C8y C    21.2922  -19.3311
            3   C8x C    20.1017  -18.6308
            4   C8x C    20.1017  -21.4321
            5   C8y C    18.9111  -20.7318
            6   C8y C    18.9111  -19.3311
            7   C8x C    17.6505  -18.6308
            8   C8x C    16.4599  -19.3311
            9   C8y C    16.4599  -20.7318
            10  N4x N    17.6505  -21.4321
            11  O5x O    15.2693  -21.4321
            12  O2a O    22.5528  -18.6308
            13  C1b C    23.7434  -19.3311
            14  C1c C    24.9340  -18.6308
            15  C1b C    26.1946  -19.3311
            16  N1b N    27.3852  -18.6308
            17  C1b C    28.5758  -19.3311
            18  C8y C    29.7664  -18.6308
            19  O1a O    24.9340  -17.2301
            20  C8x C    31.0270  -19.3311
            21  C8x C    32.2175  -18.6308
            22  C8y C    32.2175  -17.2301
            23  C8y C    31.0270  -16.5297
            24  C8x C    29.7664  -17.2301
            25  O2a O    31.0270  -15.1291
            26  C1a C    32.2175  -14.4287
            27  O2a O    33.4081  -16.5297
            28  C1a C    34.6687  -17.2301
BOND        30
            1     3   6 2
            2    13  14 1
            3     5   4 2
            4    14  15 1
            5     4   1 1
            6    15  16 1
            7     5   6 1
            8    16  17 1
            9     6   7 1
            10   17  18 1
            11    7   8 2
            12   14  19 1 #Down
            13    8   9 1
            14    9  10 1
            15   10   5 1
            16    9  11 2
            17   18  20 2
            18   20  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  18 1
            23    1   2 2
            24   23  25 1
            25    2  12 1
            26   25  26 1
            27    2   3 1
            28   22  27 1
            29   12  13 1
            30   27  28 1


entry: D01200
name: --- - Phenolsulfonphthalein (JP15/NF) - Phenolsulfonphthalein (TN)
formula: C19H14O5S
remark: Same as: C12600 Therapeutic category: 7225
kcf:
ATOM        25
            1   C8x C    19.5294  -16.5983
            2   C8x C    19.5294  -17.9643
            3   C8x C    20.7153  -18.6474
            4   C8x C    20.7153  -15.9153
            5   C8y C    21.8943  -16.5983
            6   C8y C    21.8883  -17.9643
            7   C1z C    24.2545  -17.9744
            8   O2x O    24.1902  -16.6084
            9   S2x S    23.0802  -15.9202
            10  C8y C    25.6545  -17.9744
            11  C8y C    24.2545  -19.3744
            12  C8x C    23.0095  -20.0933
            13  C8x C    23.0096  -21.4933
            14  C8y C    24.2221  -22.1932
            15  C8x C    25.4671  -21.4743
            16  C8x C    25.4670  -20.0743
            17  C8x C    26.3523  -19.1832
            18  C8x C    27.7523  -19.1833
            19  C8y C    28.4524  -17.9710
            20  C8x C    27.7546  -16.7621
            21  C8x C    26.3546  -16.7620
            22  O1a O    29.8199  -17.9715
            23  O1a O    24.2222  -23.5900
            24  O3c O    24.0701  -14.9303
            25  O3c O    22.0903  -14.9303
BOND        28
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     5   6 1
            5     7   8 1
            6     8   9 1
            7     9   5 1
            8     6   7 1
            9     4   1 1
            10    1   2 2
            11    7  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   10  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   10  21 1
            25   19  22 1
            26   14  23 1
            27    9  24 2
            28    9  25 2


entry: D01201
name: --- - Tiemonium iodide (JAN) - Visceralgine (TN)
formula: C18H24NO2S. I
remark: Therapeutic category: 1242
kcf:
ATOM        23
            1   S2x S    19.7952  -18.5389
            2   C8x C    18.6535  -19.3641
            3   C8x C    19.0887  -20.7007
            4   C8x C    20.4946  -20.7007
            5   C8y C    20.9301  -19.3641
            6   C1b C    23.3528  -19.3641
            7   C1b C    24.5643  -18.6647
            8   N2y N    25.7757  -19.3641 #+
            9   C1x C    25.7682  -20.7553
            10  C1x C    26.9797  -21.4547
            11  O2x O    28.1912  -20.7553
            12  C1x C    28.1912  -19.3565
            13  C1x C    26.9797  -18.6571
            14  C1d C    22.1415  -18.6647
            15  C8y C    22.1415  -17.2659
            16  C8x C    23.3548  -16.5701
            17  C8x C    23.3548  -15.1713
            18  C8x C    22.1435  -14.4719
            19  C8x C    20.9321  -15.1713
            20  C8x C    20.9321  -16.5701
            21  O1a O    22.1307  -20.0636
            22  C1a C    25.7620  -17.8184
            23  X   I    24.4894  -20.4135 #-
BOND        24
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13   8 1
            6     6  14 1
            7    14   5 1
            8     6   7 1
            9    14  15 1
            10    7   8 1
            11    1   2 1
            12    3   4 1
            13    4   5 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   20  15 1
            20    5   1 1
            21   14  21 1
            22    2   3 2
            23    8  22 1
            24    8   9 1


entry: D01202
name: --- - Melinamide (JAN) - Artes (TN)
formula: C26H41NO
remark: Therapeutic category: 2189
kcf:
ATOM        28
            1   C8y C    14.7951  -19.0799
            2   C8x C    14.7951  -20.4829
            3   C8x C    13.5771  -21.1844
            4   C8x C    12.3662  -20.4829
            5   C8x C    12.3662  -19.0799
            6   C8x C    13.5771  -18.3784
            7   C1c C    16.0068  -18.3784
            8   N1b N    17.2185  -19.0727
            9   C5a C    18.4302  -18.3712
            10  C1b C    19.6419  -19.0658
            11  C1b C    20.8536  -18.3642
            12  C1b C    22.0653  -19.0586
            13  C1b C    23.2771  -18.3571
            14  C1b C    24.4888  -19.0515
            15  C1b C    25.7005  -18.3500
            16  C1b C    26.9122  -19.0445
            17  C2b C    28.1239  -18.3430
            18  C2b C    29.3356  -19.0374
            19  C1b C    30.5473  -18.3358
            20  C2b C    31.7590  -19.0302
            21  C2b C    32.9708  -18.3287
            22  C1a C    16.0037  -16.9753
            23  O5a O    18.4271  -16.9682
            24  C1b C    34.1825  -19.0302
            25  C1b C    35.3942  -18.3287
            26  C1b C    36.6059  -19.0302
            27  C1b C    37.8176  -18.3287
            28  C1a C    39.0293  -19.0302
BOND        28
            1    13  14 1
            2     1   7 1
            3    14  15 1
            4     1   2 2
            5    15  16 1
            6     7   8 1
            7    16  17 1
            8     2   3 1
            9    17  18 2
            10    8   9 1
            11   18  19 1
            12    3   4 2
            13   19  20 1
            14    9  10 1
            15   20  21 2
            16    4   5 1
            17    7  22 1
            18   10  11 1
            19    9  23 2
            20    5   6 2
            21   21  24 1
            22   11  12 1
            23   24  25 1
            24    6   1 1
            25   25  26 1
            26   12  13 1
            27   26  27 1
            28   27  28 1


entry: D01203
name: --- - Sodium bicarbonate (JP15/USP) - Neut (TN) - Meylon (TN)
formula: HCO3. Na
activity: Replenisher [electrolyte]; Alkalizer [systemic]
remark: Same as: C12603 Therapeutic category: 2344 3929
comment:
Component of Opeguard MA (TN), Miopin (TN), Hachiazule (TN), Swertia sodium bicarbonate (TN), New Lecicarbon (TN), Artificial carlsbad salt (TN)

kcf:
ATOM        5
            1   C6a C    25.7819  -18.1786
            2   O6a O    26.4894  -16.9650
            3   O0  O    26.4777  -19.3909 #-
            4   O6a O    24.3845  -18.1657
            5   Z   Na   29.6575  -18.3272 #+
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: D01204
name: --- - Olmesartan medoxomil (JAN/USAN) - Benicar (TN) - Olmetec (TN)
formula: C29H30N6O6
activity: Treatment of hypertension [novel angiotensin (Ang II) antagonist]
remark: Therapeutic category: 2149
comment: Component of Benicar HCT (TN)
kcf:
ATOM        41
            1   C1a C    30.1036  -18.8726
            2   C8y C    29.4032  -20.0858
            3   C8y C    28.0112  -20.0840
            4   O7x O    27.6457  -21.4288
            5   C8y C    28.8121  -22.1919
            6   O7x O    29.8980  -21.3185
            7   C1d C    30.1124  -16.1644
            8   C8y C    29.4120  -14.9513
            9   O1a O    29.4120  -17.3776
            10  C7a C    27.3107  -16.1644
            11  O7a O    28.0112  -17.3776
            12  C8y C    28.0112  -14.9513
            13  C1b C    26.3656  -12.9132
            14  C8y C    25.1490  -13.6075
            15  N4y N    27.5753  -13.6198
            16  N5x N    29.8481  -13.6198
            17  C8y C    28.7116  -12.7933
            18  C8x C    23.9417  -12.8984
            19  C8x C    22.7250  -13.5926
            20  C8y C    22.7178  -14.9934
            21  C8x C    23.9275  -15.7000
            22  C8x C    25.1443  -15.0058
            23  C8y C    21.5012  -15.6877
            24  C8y C    20.2956  -14.9759
            25  C8x C    19.0790  -15.6703
            26  C8x C    19.1419  -17.0711
            27  C8x C    20.2815  -17.7776
            28  C8x C    21.4982  -17.0833
            29  C8y C    20.3062  -13.5751
            30  N5x N    21.4481  -12.7573
            31  N5x N    21.0251  -11.4219
            32  N5x N    19.6244  -11.4117
            33  N4x N    19.1816  -12.7405
            34  C1b C    27.3107  -18.5908
            35  C1a C    31.0959  -15.1634
            36  C1a C    31.0959  -17.1516
            37  O7x O    28.8107  -23.5912
            38  O7a O    25.9099  -16.1644
            39  C1b C    28.7116  -11.3925
            40  C1b C    27.4984  -10.6921
            41  C1a C    26.2851  -11.3925
BOND        45
            1    18  19 1
            2    19  20 2
            3    20  21 1
            4    21  22 2
            5    22  14 1
            6    10  12 1
            7    20  23 1
            8     2   3 2
            9    13  14 1
            10    1   2 1
            11   13  15 1
            12   23  24 2
            13   24  25 1
            14   25  26 2
            15   26  27 1
            16   27  28 2
            17   28  23 1
            18    7   8 1
            19   24  29 1
            20    3   4 1
            21    8  16 1
            22   16  17 2
            23   17  15 1
            24   29  30 2
            25   30  31 1
            26   31  32 2
            27   32  33 1
            28   33  29 1
            29   15  12 1
            30   11  34 1
            31   34   3 1
            32   12   8 2
            33    7  35 1
            34    7   9 1
            35    7  36 1
            36    4   5 1
            37    5  37 2
            38    5   6 1
            39   10  38 2
            40   10  11 1
            41   17  39 1
            42    6   2 1
            43   39  40 1
            44   14  18 2
            45   40  41 1


entry: D01205
name: --- - Dexmedetomidine hydrochloride (JAN/USAN) - Precedex (TN)
formula: C13H16N2. HCl
activity: Sedative
remark: Therapeutic category: 1129
kcf:
ATOM        16
            1   X   Cl   34.1220  -15.6946
            2   C8y C    27.6362  -14.9475
            3   C1c C    28.8474  -14.2395
            4   C8y C    26.4250  -14.2395
            5   C8x C    27.6362  -16.3399
            6   C8y C    30.0760  -14.9475
            7   C1a C    28.8474  -12.8411
            8   C8y C    25.2081  -14.9475
            9   C1a C    26.4893  -12.8411
            10  C8x C    26.4250  -17.0421
            11  C8x C    30.1114  -16.3506
            12  N5x N    31.3890  -14.4775
            13  C8x C    25.2139  -16.3516
            14  C1a C    23.9970  -14.2453
            15  N4x N    31.4543  -16.7419
            16  C8x C    32.2303  -15.5872
BOND        16
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    8  13 2
            12    8  14 1
            13   11  15 1
            14   12  16 2
            15   10  13 1
            16   15  16 1


entry: D01206
name: --- - Febuxostat (JAN/USAN)
formula: C16H16N2O3S
remark: Therapeutic category: 3949
activity:
Management of hyperuricemia in patients with gout [xanthine oxidase / xanthine dehydrogenase inhibitor]

kcf:
ATOM        22
            1   C8x C    29.6813  -15.0145
            2   C8y C    29.6813  -16.4145
            3   C8y C    30.8967  -17.1143
            4   C8x C    32.1049  -16.4145
            5   C8y C    32.1049  -15.0145
            6   C8x C    30.8967  -14.3145
            7   C8y C    33.3177  -14.3153
            8   C3b C    30.8984  -18.5143
            9   O2a O    28.4692  -17.1149
            10  C1b C    27.2565  -16.4156
            11  C1c C    26.0445  -17.1162
            12  C1a C    24.8317  -16.4168
            13  C1a C    26.0452  -18.5162
            14  S2x S    34.6443  -14.7538
            15  C8y C    35.4739  -13.6261
            16  C8y C    34.6578  -12.4887
            17  N5x N    33.3238  -12.9133
            18  C1a C    35.0984  -11.1599
            19  C6a C    36.8738  -13.6345
            20  O6a O    37.5667  -14.8510
            21  O6a O    37.5811  -12.4262
            22  N3a N    30.8903  -19.9143
BOND        23
            1     9  10 1
            2     5   6 2
            3    10  11 1
            4     6   1 1
            5    11  12 1
            6    11  13 1
            7     5   7 1
            8     1   2 2
            9     3   8 1
            10    2   3 1
            11    7  14 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17   7 2
            16   16  18 1
            17    3   4 2
            18   15  19 1
            19    2   9 1
            20   19  20 2
            21    4   5 1
            22   19  21 1
            23    8  22 3


entry: D01207
name: --- - Omeprazole sodium (USAN) - Losec sodium (TN)
formula: C17H18N3O3S. Na
activity: Antisecretory [gastric]
remark: Therapeutic category: 2329
kcf:
ATOM        25
            1   C8y C    26.6881  -18.0870
            2   C8y C    27.3959  -16.8759
            3   N5x N    25.1789  -17.7945
            4   C8x C    27.3842  -19.3040
            5   N5x N    26.4481  -15.8344 #-
            6   C8x C    28.7944  -16.8876
            7   C8y C    25.1727  -16.3960
            8   C8y C    28.7827  -19.3099
            9   C8x C    29.4849  -18.0987
            10  S4a S    23.9615  -15.6998
            11  O2a O    29.4789  -20.5211
            12  C1b C    22.7503  -16.4019
            13  O3c O    23.9615  -14.3013
            14  C1a C    30.8774  -20.5268
            15  C8y C    21.5392  -15.6998
            16  C8y C    20.3280  -16.4019
            17  N5x N    21.5392  -14.3013
            18  C8y C    19.1111  -15.6998
            19  C1a C    20.3280  -17.8003
            20  C8x C    20.3280  -13.5992
            21  C8y C    19.1111  -14.3013
            22  O2a O    17.8999  -16.4019
            23  C1a C    17.8999  -13.5992
            24  C1a C    16.6887  -15.6998
            25  Z   Na   29.2059  -15.9156 #+
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24    5   7 1
            25    8   9 2
            26   20  21 1


entry: D01208
name: --- - Aluminum clofibrate (JAN) - Alfibrate (TN)
formula: C20H21AlCl2O7
remark: Therapeutic category: 2183
kcf:
ATOM        30
            1   C8y C    15.1737  -17.3526
            2   O2a O    16.3854  -16.6511
            3   C1d C    17.5971  -17.3455
            4   C7a C    18.8087  -16.6440
            5   O7a O    20.0204  -17.3385
            6   Z   Al   21.2321  -16.6370
            7   O7a O    22.4437  -17.3314
            8   C7a C    23.6554  -16.6299
            9   C1d C    24.8671  -17.3242
            10  O2a O    26.0787  -16.6227
            11  C8y C    27.2904  -17.3172
            12  C1a C    16.5980  -18.3376
            13  C1a C    18.5892  -18.3376
            14  O7a O    18.8057  -15.2410
            15  O1a O    21.2290  -15.2340
            16  O7a O    23.6523  -15.2269
            17  C1a C    23.8680  -18.3163
            18  C1a C    25.8592  -18.3163
            19  C8x C    27.2950  -18.7138
            20  C8x C    28.5067  -19.4081
            21  C8y C    29.7137  -18.7059
            22  C8x C    29.7093  -17.3094
            23  C8x C    28.4977  -16.6151
            24  C8x C    13.9604  -16.6540
            25  C8x C    12.7487  -17.3555
            26  C8y C    12.7504  -18.7556
            27  C8x C    13.9638  -19.4542
            28  C8x C    15.1754  -18.7527
            29  X   Cl   11.5363  -19.4586
            30  X   Cl   30.9310  -19.4037
BOND        31
            1     7   8 1
            2     8  16 2
            3     9  17 1
            4     8   9 1
            5     9  18 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    5   6 1
            11   11  19 2
            12   19  20 1
            13   20  21 2
            14   21  22 1
            15   22  23 2
            16   23  11 1
            17    3  12 1
            18    1   2 1
            19    3  13 1
            20    6   7 1
            21    4  14 2
            22    1  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   27  28 2
            27   28   1 1
            28    3   4 1
            29   26  29 1
            30    6  15 1
            31   21  30 1


entry: D01210
name: --- - Glybuzole (JAN) - Gludiase (TN)
formula: C12H15N3O2S2
remark: Therapeutic category: 3969
kcf:
ATOM        19
            1   C1d C    24.3535  -20.1359
            2   C8y C    23.1432  -19.4352
            3   C1a C    25.5709  -20.8365
            4   C1a C    25.0613  -18.9256
            5   C1a C    23.6600  -21.3531
            6   C8y C    20.8696  -19.4352
            7   N1b N    19.6594  -20.1359
            8   S4a S    18.4491  -19.4352
            9   C8y C    17.2388  -20.1359
            10  N5x N    21.3058  -18.1031
            11  S2x S    22.0065  -20.2619
            12  N5x N    22.7072  -18.1031
            13  O3c O    19.4515  -18.4500
            14  O3c O    17.4627  -18.4500
            15  C8x C    16.0349  -19.4371
            16  C8x C    14.8246  -20.1377
            17  C8x C    14.8263  -21.5362
            18  C8x C    16.0381  -22.2338
            19  C8x C    17.2484  -21.5331
BOND        20
            1     1   2 1
            2    10   6 2
            3     6  11 1
            4    11   2 1
            5     2  12 2
            6    12  10 1
            7     6   7 1
            8     8  13 2
            9     1   4 1
            10    8  14 2
            11    7   8 1
            12    8   9 1
            13    1   5 1
            14    1   3 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19   9 1


entry: D01211
name: --- - Calcium folinate (JP15) - Leucovorin calcium (USP) - Wellcovorin (TN) - Uzel (TN)
formula: C20H21N7O7. Ca
activity: Anti-anemic [folate deficiency]; Antidote [to folic acid antagonists]
remark: Therapeutic category: 3929
kcf:
ATOM        35
            1   C1c C    38.1043  -27.2268
            2   C1b C    39.3026  -26.5478
            3   C6a C    38.0929  -28.6299
            4   C8y C    25.9700  -24.3600
            5   N1y N    27.1600  -25.0600
            6   C8y C    25.9700  -22.9600
            7   C8y C    24.7100  -25.0600
            8   C1y C    28.4200  -24.3600
            9   C4a C    27.1600  -26.4600
            10  N1x N    27.1600  -22.2600
            11  N5x N    24.7100  -22.2600
            12  N4x N    23.5200  -24.3600
            13  O5x O    24.7100  -26.4600
            14  C1x C    28.4200  -22.9600
            15  C1b C    29.6100  -25.0600
            16  O4a O    25.9700  -27.1600
            17  C8y C    23.5200  -22.9600
            18  N1a N    22.3300  -22.2600
            19  N1b N    30.8281  -24.3699
            20  C8y C    32.0095  -25.0650
            21  C8x C    31.9980  -26.4600
            22  C8x C    33.2046  -27.1700
            23  C8y C    34.4228  -26.4800
            24  C8x C    34.4343  -25.0850
            25  C8x C    33.2277  -24.3750
            26  C5a C    35.6332  -27.1923
            27  N1b N    36.8627  -26.4963
            28  O5a O    35.6216  -28.5600
            29  O0  O    39.2900  -29.3341 #-
            30  C1b C    40.4773  -27.2388
            31  O6a O    36.8651  -29.3257
            32  C6a C    41.6859  -26.5539
            33  O0  O    42.9069  -27.2725 #-
            34  O6a O    41.6970  -25.1302
            35  Z   Ca   41.3000  -28.9100 #2+
BOND        36
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 2
            5     4   7 1
            6     5   8 1
            7     5   9 1
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    8  15 1
            14    9  16 2
            15   11  17 2
            16   17  18 1
            17   10  14 1
            18   12  17 1
            19   15  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
            29   26  28 2
            30    1  27 1 #Down
            31    3  29 1
            32    2  30 1
            33    3  31 2
            34   30  32 1
            35   32  33 1
            36   32  34 2


entry: D01212
name: --- - Simfibrate (JAN) - Cholesolvin (TN)
formula: C23H26Cl2O6
remark: Therapeutic category: 2183
kcf:
ATOM        31
            1   C8x C    13.9201  -17.1683
            2   C8y C    13.9201  -18.5684
            3   C8x C    15.1356  -19.2684
            4   C8x C    16.3439  -18.5684
            5   C8y C    16.3439  -17.1683
            6   C8x C    15.1356  -16.4682
            7   X   Cl   12.7081  -19.2691
            8   O2a O    17.5570  -16.4691
            9   C1d C    18.7690  -17.1701
            10  C7a C    19.9821  -16.4709
            11  C1a C    17.7669  -18.1582
            12  C1a C    19.7539  -18.1582
            13  O7a O    21.1940  -17.1718
            14  O7a O    19.9831  -15.0708
            15  C1b C    22.4071  -16.4728
            16  C1b C    23.6191  -17.1737
            17  C1b C    24.8320  -16.4745
            18  O7a O    26.0441  -17.1756
            19  C7a C    27.2572  -16.4764
            20  C1d C    28.4691  -17.1773
            21  O2a O    29.6821  -16.4782
            22  C1a C    27.4686  -18.1653
            23  C1a C    29.4556  -18.1653
            24  C8y C    30.8942  -17.1791
            25  C8x C    30.8896  -18.5750
            26  C8x C    32.1017  -19.2761
            27  C8y C    33.3147  -18.5769
            28  C8x C    33.3158  -17.1768
            29  C8x C    32.1037  -16.4759
            30  X   Cl   34.5266  -19.2777
            31  O7a O    27.2582  -15.0763
BOND        32
            1     1   2 2
            2    15  16 1
            3     5   8 1
            4    16  17 1
            5     2   3 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     3   4 2
            10   19  20 1
            11    9  10 1
            12   20  21 1
            13    4   5 1
            14   20  22 1
            15    9  11 1
            16   20  23 1
            17    5   6 2
            18   21  24 1
            19    9  12 1
            20    6   1 1
            21   10  13 1
            22   10  14 2
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  24 1
            29    2   7 1
            30   27  30 1
            31   13  15 1
            32   19  31 2


entry: D01213
name: --- - Tolvaptan (JAN/USAN)
formula: C26H25ClN2O3
activity: Treatment of congestive heart failure and hyponatremia [vasopressin V2 receptor ntagonist]
kcf:
ATOM        32
            1   N1y N    28.8256  -19.6163
            2   C5a C    27.6109  -20.3139
            3   O5a O    27.6039  -21.7155
            4   C8y C    26.4006  -19.6070
            5   C8y C    25.1900  -20.2981
            6   C8x C    23.9797  -19.5912
            7   C8y C    23.9868  -18.1896
            8   C8x C    25.2041  -17.4949
            9   C8x C    26.4144  -18.2018
            10  N1b N    22.7762  -17.4902
            11  C5a C    21.5657  -18.1838
            12  C8y C    20.3553  -17.4830
            13  O5a O    21.5627  -19.5854
            14  C8x C    19.1431  -18.1809
            15  C8x C    17.9327  -17.4801
            16  C8x C    17.9344  -16.0814
            17  C8x C    19.1465  -15.3835
            18  C8y C    20.3570  -16.0843
            19  C1a C    21.5717  -15.3851
            20  C1a C    25.1830  -21.6997
            21  C1x C    29.8904  -20.5131
            22  C1x C    31.2680  -20.2424
            23  C1x C    31.9174  -19.0037
            24  C1y C    31.3446  -17.7276
            25  C8y C    29.9883  -17.3703
            26  C8y C    28.8705  -18.2121
            27  C8x C    27.5824  -17.6650
            28  C8x C    27.4123  -16.2758
            29  C8y C    28.5303  -15.4340
            30  C8x C    29.8182  -15.9813
            31  X   Cl   28.3599  -14.0428
            32  O1a O    32.2509  -16.6584
BOND        35
            1    12  14 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  12 1
            7     9   4 1
            8    18  19 1
            9     5  20 1
            10    7  10 1
            11    1  21 1
            12    2   4 1
            13   21  22 1
            14    1  26 1
            15   10  11 1
            16   22  23 1
            17    2   1 1
            18   23  24 1
            19   25  24 1
            20   11  12 1
            21    2   3 2
            22   11  13 2
            23    4   5 2
            24    5   6 1
            25    6   7 2
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  25 1
            32    7   8 1
            33   29  31 1
            34    8   9 2
            35   24  32 1 #Down


entry: D01214
name: --- - Tobicillin (JAN)
formula: C27H30N2O6S
kcf:
ATOM        36
            1   C5x C    22.2780  -16.7697
            2   C1y C    22.2780  -15.3692
            3   N1y N    23.6785  -16.7697
            4   C1y C    23.6817  -15.3687
            5   S2x S    25.0152  -14.9389
            6   C1z C    25.8358  -16.0740
            7   C1y C    25.0099  -17.2056
            8   N1b N    21.2876  -14.3790
            9   C5a C    19.9349  -14.7416
            10  C1b C    18.9445  -13.7516
            11  C8y C    17.5917  -14.1142
            12  O5a O    19.5726  -16.0946
            13  C8x C    17.2337  -15.4648
            14  C8x C    15.8809  -15.8274
            15  C8x C    14.8906  -14.8373
            16  C8x C    15.2528  -13.4844
            17  C8x C    16.6054  -13.1218
            18  O5x O    21.2878  -17.7599
            19  C1a C    27.0383  -16.7838
            20  C1a C    27.0383  -15.3761
            21  C7a C    25.4397  -18.5385
            22  O7a O    26.8088  -18.8327
            23  O7a O    24.5001  -19.5771
            24  C8y C    27.2386  -20.1657
            25  C8x C    28.6018  -20.4561
            26  C8y C    29.0316  -21.7890
            27  C8x C    28.0922  -22.8276
            28  C8x C    26.7229  -22.5334
            29  C8x C    26.2931  -21.2005
            30  C1b C    30.4008  -22.0832
            31  O7a O    31.3403  -21.0447
            32  C7a C    32.7095  -21.3388
            33  C1c C    33.6490  -20.3003
            34  O7a O    33.1394  -22.6718
            35  C1a C    33.2191  -18.9673
            36  C1a C    35.0182  -20.5945
BOND        39
            1     2   8 1 #Up
            2     1  18 2
            3     2   4 1
            4     8   9 1
            5     6  19 1
            6     3   1 1
            7     6  20 1
            8     9  10 1
            9     7  21 1 #Down
            10   21  22 1
            11   10  11 1
            12   21  23 2
            13    3   4 1
            14   22  24 1
            15    9  12 2
            16    4   5 1
            17    5   6 1
            18    6   7 1
            19    7   3 1
            20   24  25 2
            21   25  26 1
            22   26  27 2
            23   27  28 1
            24   28  29 2
            25   29  24 1
            26    1   2 1
            27   26  30 1
            28   11  13 2
            29   30  31 1
            30   13  14 1
            31   31  32 1
            32   14  15 2
            33   32  33 1
            34   15  16 1
            35   32  34 2
            36   16  17 2
            37   33  35 1
            38   17  11 1
            39   33  36 1


entry: D01215
name: --- - Alcuronium chloride (JAN/USAN) - Alloferin (TN)
formula: C44H50N4O2. 2Cl
activity: Relaxant [skeletal muscle]
remark: Therapeutic category: 1229
kcf:
ATOM        52
            1   C1y C    27.8277  -19.4620
            2   C2y C    29.1803  -19.4620
            3   C2x C    30.1386  -20.4134
            4   N1y N    30.1386  -21.7660
            5   C1y C    29.1803  -22.7243
            6   C2y C    27.8277  -22.7243
            7   C2x C    26.8761  -21.7660
            8   N1y N    26.8761  -20.4134
            9   C1y C    27.1520  -23.8947
            10  C1x C    27.8277  -25.0653
            11  C1y C    29.1803  -25.0653
            12  C1z C    29.8561  -23.8947
            13  C1y C    29.8561  -18.2916
            14  C1x C    29.1803  -17.1210
            15  C1y C    27.8277  -17.1210
            16  C1z C    27.1520  -18.2916
            17  C8y C    31.3370  -23.7199
            18  C8y C    31.3462  -22.3813
            19  C8y C    25.6852  -18.4734
            20  C8y C    25.6772  -19.8024
            21  C8x C    32.5028  -24.4038
            22  C8x C    33.6778  -23.7361
            23  C8x C    33.6871  -22.3975
            24  C8x C    32.5214  -21.7137
            25  C8x C    24.5188  -17.7906
            26  C8x C    23.3443  -18.4595
            27  C8x C    23.3364  -19.7885
            28  C8x C    24.5028  -20.4712
            29  C1b C    32.5591  -18.2916
            30  C2b C    31.8834  -17.1211
            31  C2y C    30.5318  -17.1211
            32  O1a O    33.9270  -18.2915
            33  N2y N    27.1520  -15.9506 #+
            34  C1x C    25.8300  -16.2991
            35  C1x C    25.6886  -17.5757
            36  C1b C    26.8022  -14.6451
            37  C1x C    28.4215  -15.4249
            38  C2b C    25.5252  -14.3028
            39  C2a C    25.1793  -13.0113
            40  N2y N    30.0848  -26.0696 #+
            41  C1x C    31.3195  -25.6550
            42  C1x C    31.1782  -24.3785
            43  C1x C    28.7702  -26.5571
            44  C1b C    24.4489  -23.8947
            45  C2b C    25.1247  -25.0652
            46  C2y C    26.4762  -25.0652
            47  O1a O    23.1148  -23.8949
            48  C1b C    30.7605  -27.2402
            49  C2b C    32.1022  -27.2401
            50  C2a C    32.7691  -28.3945
            51  X   Cl   28.1154  -13.9062 #-
            52  X   Cl   28.9263  -28.0973 #-
BOND        60
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   1 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    5  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    1  16 1
            19   12  17 1
            20   17  18 1
            21    4  18 1
            22   16  19 1
            23   19  20 1
            24    8  20 1
            25   17  21 2
            26   21  22 1
            27   22  23 2
            28   23  24 1
            29   18  24 2
            30   19  25 2
            31   25  26 1
            32   26  27 2
            33   27  28 1
            34   20  28 2
            35   29  30 1
            36   30  31 2
            37   13  31 1
            38   29  32 1
            39   15  33 1
            40   33  34 1
            41   34  35 1
            42   16  35 1 #Up
            43   33  36 1 #Down
            44   33  37 1
            45   37  31 1
            46   36  38 1
            47   38  39 2
            48   11  40 1
            49   40  41 1
            50   41  42 1
            51   12  42 1 #Up
            52   40  43 1
            53   44  45 1
            54   45  46 2
            55    9  46 1
            56   44  47 1
            57   46  43 1
            58   40  48 1 #Down
            59   48  49 1
            60   49  50 2


entry: D01217
name: --- - Dydrogesterone (JP15/USP) - Gynorest (TN) - Duphaston (TN)
formula: C21H28O2
activity: Progestin
remark: Therapeutic category: 2478
kcf:
ATOM        23
            1   C1x C    26.5729  -16.7810
            2   C5x C    26.5729  -18.1468
            3   C2x C    27.7586  -18.8297
            4   C1x C    27.7586  -16.0981
            5   C1z C    28.9374  -16.7810
            6   C2y C    28.9316  -18.1468
            7   C2x C    30.1115  -18.8349
            8   C2x C    31.2972  -18.1569
            9   C1y C    30.1231  -16.1032
            10  C1y C    31.2972  -16.7941
            11  C1x C    31.3196  -14.0695
            12  C1x C    30.1343  -14.7410
            13  C1z C    32.4914  -14.7599
            14  C1y C    32.4776  -16.1298
            15  C1x C    34.8506  -16.0837
            16  C1x C    34.8643  -14.7835
            17  C1y C    33.6847  -14.0867
            18  C5a C    33.6983  -12.7209
            19  C1a C    34.8880  -12.0498
            20  O5a O    32.5223  -12.0262
            21  O5x O    25.3903  -18.8304
            22  C1a C    28.9251  -15.4151
            23  C1a C    32.4778  -13.3871
BOND        26
            1    11  12 1
            2    12   9 1
            3     2   3 1
            4     3   6 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8    13  14 1
            9    15  16 1
            10   16  17 1
            11   17  13 1
            12   14  15 1
            13    8  10 1
            14   17  18 1 #Up
            15    9   5 1
            16   18  19 1
            17    5   4 1
            18   18  20 2
            19    4   1 1
            20    2  21 2
            21    5  22 1 #Down
            22    1   2 1
            23    9  10 1
            24   10  14 1
            25   13  11 1
            26   13  23 1 #Up


entry: D01218
name: --- - Fezatione (JAN)
formula: C17H14N2S2
kcf:
ATOM        21
            1   C8y C    19.8800   -7.7000
            2   N4y N    19.8800   -6.3000
            3   C8y C    18.5485   -5.8674
            4   S2x S    17.7256   -7.0000
            5   C8x C    18.5485   -8.1326
            6   C8y C    21.0924   -8.4000
            7   C2b C    22.3049   -6.3000
            8   N2b N    21.0924   -5.6000
            9   S0  S    18.1197   -4.5478
            10  C8x C    21.0924   -9.7998
            11  C8x C    22.3049  -10.4998
            12  C8x C    23.5173   -9.7998
            13  C8x C    23.5173   -8.4000
            14  C8x C    22.3049   -7.7000
            15  C8y C    23.5360   -5.5890
            16  C8x C    24.7412   -6.2847
            17  C8x C    25.9535   -5.5846
            18  C8y C    25.9535   -4.1846
            19  C8x C    24.7483   -3.4889
            20  C8x C    23.5359   -4.1890
            21  C1a C    27.1714   -3.4812
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     7   8 2
            8     2   8 1
            9     3   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    6  14 1
            16    7  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1


entry: D01219
name: --- - Oxypertine (JAN/USAN) - Forit (TN)
formula: C23H29N3O2
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C1b C    25.0824  -17.6948
            2   C1b C    26.2672  -18.3789
            3   C8y C    23.8974  -18.3789
            4   C8y C    19.1648  -19.7572
            5   C8y C    19.1648  -18.3890
            6   C8x C    20.3526  -17.7049
            7   C8x C    20.3526  -20.4414
            8   C8y C    21.5334  -19.7572
            9   C8y C    21.5276  -18.3890
            10  C8y C    23.9032  -19.7471
            11  N4x N    22.7212  -20.4362
            12  N1y N    27.4522  -17.6948
            13  C1x C    27.4500  -16.3300
            14  C1x C    28.6350  -15.6459
            15  N1y N    29.8200  -16.3300
            16  C1x C    29.8200  -17.6982
            17  C1x C    28.6350  -18.3824
            18  C8y C    31.0048  -15.6459
            19  C8x C    31.0018  -14.2849
            20  C8x C    32.1868  -13.6008
            21  C8x C    33.3718  -14.2849
            22  C8x C    33.3718  -15.6532
            23  C8x C    32.1868  -16.3373
            24  C1a C    25.0910  -20.4261
            25  O2a O    17.9801  -20.4419
            26  O2a O    17.9801  -17.7042
            27  C1a C    16.7950  -18.3877
            28  C1a C    16.7950  -19.7584
BOND        31
            1     7   4 1
            2     1   3 1
            3    12  13 1
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16  17 1
            8    17  12 1
            9     1   2 1
            10   15  18 1
            11    4   5 2
            12    8   9 1
            13    3  10 2
            14   10  11 1
            15   11   8 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  18 1
            22    9   3 1
            23   10  24 1
            24    5   6 1
            25    4  25 1
            26    2  12 1
            27    5  26 1
            28    6   9 2
            29   26  27 1
            30    8   7 2
            31   25  28 1


entry: D01220
name: --- - Trapidil (JP15) - Rocornal (TN)
formula: C10H15N5
remark: Therapeutic category: 2171
kcf:
ATOM        15
            1   C8y C    12.3900  -17.5700
            2   N4y N    12.3900  -16.1700
            3   C8y C    11.1776  -15.4700
            4   C8x C     9.9651  -16.1700
            5   C8y C     9.9651  -17.5700
            6   N5x N    11.1776  -18.2700
            7   N5x N    13.7215  -18.0026
            8   C8x C    14.5444  -16.8700
            9   N5x N    13.7215  -15.7374
            10  N1c N    11.1776  -14.0702
            11  C1b C    12.4068  -13.3603
            12  C1b C     9.9820  -13.3798
            13  C1a C     8.7948  -14.0652
            14  C1a C    13.6108  -14.0554
            15  C1a C     8.7340  -18.2810
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    3  10 1
            12   10  11 1
            13   10  12 1
            14   12  13 1
            15   11  14 1
            16    5  15 1


entry: D01221
name: --- - gamma Oryzanol (JAN) - Hi-Z (TN)
formula: C40H58O4
remark: Therapeutic category: 2900
kcf:
ATOM        44
            1   C1x C    12.5300   -7.3500
            2   C1y C    12.5300   -8.7500
            3   C1z C    13.7424   -9.4500
            4   C1y C    14.9549   -8.7500
            5   C1z C    14.9549   -7.3500
            6   C1x C    13.7424   -6.6500
            7   C1x C    16.1673   -9.4500
            8   C1x C    17.3797   -8.7500
            9   C1y C    17.3797   -7.3500
            10  C1z C    16.1673   -6.6500
            11  C1z C    18.5922   -6.6500
            12  C1z C    18.5922   -5.2500
            13  C1x C    17.3797   -4.5500
            14  C1x C    16.1673   -5.2500
            15  C1x C    19.9237   -7.0826
            16  C1x C    20.7466   -5.9500
            17  C1y C    19.9237   -4.8174
            18  C1c C    19.9237   -3.0674
            19  C1a C    21.1501   -2.3590
            20  C1b C    18.7364   -2.3820
            21  C1b C    17.5427   -3.0715
            22  C2b C    16.3544   -2.3856
            23  C2c C    15.1637   -3.0733
            24  C1a C    18.5922   -8.0500
            25  C1a C    18.5922   -3.8500
            26  C1x C    14.9549   -5.9500
            27  O7a O    11.3176   -9.4500
            28  C1a C    13.9739   -2.3865
            29  C1a C    15.1638   -4.4798
            30  C7a C    10.1221   -8.7596
            31  C2b C     8.9347   -9.4451
            32  O7a O    10.1220   -7.3503
            33  C2b C     7.7435   -8.7571
            34  C8y C     6.5540   -9.4438
            35  C8x C     5.3639   -8.7565
            36  C8y C     4.1513   -9.4563
            37  C8y C     4.1511  -10.8563
            38  C8x C     5.3413  -11.5436
            39  C8x C     6.5538  -10.8438
            40  O1a O     2.9256  -11.5638
            41  O2a O     2.9203   -8.7452
            42  C1a C     1.7206   -9.4378
            43  C1a C    13.7424  -11.0600
            44  C1a C    12.2500  -10.4300
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 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
            22   18  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 2
            27   11  24 1 #Down
            28   12  25 1 #Up
            29    5  26 1 #Up
            30   10  26 1 #Up
            31    2  27 1 #Up
            32   23  28 1
            33   23  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   31  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   36  41 1
            47   41  42 1
            48    3  43 1
            49    3  44 1


entry: D01223
name: --- - Capecitabine (JAN/USAN) - Xeloda (TN)
formula: C15H24FN3O6
activity: Antineoplastic
remark: Same as: C12650 Therapeutic category: 4223
kcf:
ATOM        25
            1   C1y C     4.2000   -8.1900
            2   C1y C     5.6000   -8.1900
            3   C1y C     6.0326   -6.8585
            4   O2x O     4.9000   -6.0356
            5   C1y C     3.7674   -6.8585
            6   C1a C     2.4478   -6.4297
            7   N1y N     7.3522   -6.4297
            8   O1a O     3.3771   -9.3226
            9   O1a O     6.4229   -9.3226
            10  C5x C     7.3522   -5.0297
            11  C1x C     8.5647   -7.1297
            12  C1y C     9.7771   -6.4297
            13  C2y C     9.7771   -5.0297
            14  N2x N     8.5647   -4.3297
            15  O5x O     6.1426   -4.3314
            16  N1b N    11.0020   -4.3223
            17  X   F    11.0111   -7.1422
            18  C7a C    12.2131   -5.0213
            19  O7a O    13.3925   -4.3401
            20  O7a O    12.2137   -6.4396
            21  C1b C    14.5880   -5.0303
            22  C1b C    15.7751   -4.3447
            23  C1b C    16.9667   -5.0326
            24  C1b C    18.1558   -4.3459
            25  C1a C    19.3463   -5.0332
BOND        26
            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     1   8 1 #Down
            9     2   9 1 #Down
            10    7  10 1
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   10  15 2
            17   13  16 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1


