# drugs

entry: D02167
name: --- - Prenylamine lactate (JAN) - Segontin (TN)
formula: C24H27N. C3H6O3
remark: Therapeutic category: 2171
kcf:
ATOM        31
            1   C1c C    17.6181  -20.0420
            2   C8y C    16.4524  -20.7880
            3   C8y C    18.8771  -20.7414
            4   C1b C    17.6181  -18.6431
            5   C8x C    16.4524  -22.1869
            6   C8x C    15.2400  -20.0886
            7   C8x C    18.8771  -22.1403
            8   C8x C    20.0428  -20.0420
            9   C1b C    18.8305  -17.9903
            10  C8x C    15.2400  -22.8863
            11  C8x C    14.0277  -20.7880
            12  C8x C    20.0428  -22.8397
            13  C8x C    21.2552  -20.7414
            14  N1b N    18.8305  -16.5448
            15  C8x C    14.0277  -22.1869
            16  C8x C    21.2552  -22.1403
            17  C1c C    20.0428  -15.8453
            18  C1b C    21.2552  -16.5448
            19  C1a C    20.0428  -14.4464
            20  C8y C    22.4676  -15.8453
            21  C8x C    23.6799  -16.5914
            22  C8x C    22.4676  -14.4464
            23  C8x C    24.8923  -15.8919
            24  C8x C    23.6799  -13.7470
            25  C8x C    24.8923  -14.4931
            26  O1a O    24.7801  -19.8800
            27  C1c C    25.9925  -20.5800
            28  C6a C    27.2050  -19.8800
            29  O6a O    28.4174  -20.5800
            30  C1a C    25.9925  -21.9800
            31  O6a O    27.2050  -18.4800
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   11  15 2
            26   13  16 1
            27   24  25 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   27  30 1
            32   28  31 2


entry: D02168
name: --- - Nogitecan hydrochloride (JAN) - Topotecan hydrochloride (USAN) - Hycamtin (TN)
formula: C23H23N3O5. HCl
activity: Antineoplastic [DNA topoisomerase I inhibitor]
remark: Therapeutic category: 4240
kcf:
ATOM        32
            1   C8y C    25.8336  -17.8266
            2   C8x C    24.1986  -20.0688
            3   C8y C    26.3941  -19.0878
            4   O5x O    26.6744  -16.6587
            5   C8y C    25.6000  -20.2090
            6   C1x C    27.7955  -19.2280
            7   C1z C    26.1606  -21.5169
            8   O7x O    28.3561  -20.4892
            9   C7x C    27.5152  -21.6104
            10  C1b C    24.7124  -21.3301
            11  O1a O    26.7678  -22.8249
            12  O7x O    28.1692  -22.9651
            13  C1a C    23.8249  -22.4979
            14  C8y C    23.5913  -18.8076
            15  N4y N    24.4322  -17.6864
            16  C1x C    23.5913  -16.5653
            17  C8y C    22.2833  -18.3871
            18  C8y C    22.2833  -16.9857
            19  C8x C    21.0688  -16.3317
            20  N5x N    21.0688  -19.0878
            21  C8y C    19.8542  -18.4338
            22  C8y C    19.8542  -17.0324
            23  C8y C    18.6864  -16.3317
            24  C8y C    17.4718  -17.0324
            25  C8x C    17.4718  -18.4338
            26  C8x C    18.6864  -19.1346
            27  C1b C    18.6864  -14.9770
            28  N1c N    17.4718  -14.2763
            29  C1a C    17.4718  -12.8749
            30  C1a C    16.3040  -14.9770
            31  O1a O    16.2573  -16.3785
            32  X   Cl   30.4733  -17.6867
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1


entry: D02169
name: --- - Croconazole hydrochloride (JP15) - Pilzcin (TN)
formula: C18H15ClN2O. HCl
remark: Therapeutic category: 2655
kcf:
ATOM        23
            1   C8x C    24.0097  -19.9517
            2   C8x C    24.4299  -18.6445
            3   N4y N    23.3095  -17.8043
            4   C8x C    22.1890  -18.6445
            5   N5x N    22.6092  -19.9517
            6   C8y C    24.5232  -14.3497
            7   C8y C    24.5232  -15.7036
            8   C8x C    25.7370  -16.4505
            9   C8x C    26.9508  -15.7503
            10  C8x C    26.9508  -14.3497
            11  C8x C    25.7370  -13.6028
            12  C8x C    18.5010  -12.2490
            13  C8x C    18.5010  -13.6495
            14  C8x C    19.7148  -14.3497
            15  C8y C    20.9286  -13.6495
            16  C8x C    20.9286  -12.2490
            17  C8y C    19.7148  -11.5487
            18  C1b C    22.0957  -14.3497
            19  O2a O    23.3095  -13.6028
            20  C2c C    23.3095  -16.4038
            21  C2a C    22.0957  -15.7036
            22  X   Cl   19.7148  -10.1482
            23  X   Cl   30.5899  -15.0033
BOND        24
            1    11   6 1
            2     1   2 2
            3     2   3 1
            4     3   4 1
            5     4   5 2
            6     5   1 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  17 2
            12   17  12 1
            13    6   7 2
            14   15  18 1
            15    7   8 1
            16   18  19 1
            17   19   6 1
            18    8   9 2
            19    7  20 1
            20   20   3 1
            21    9  10 1
            22   20  21 2
            23   10  11 2
            24   17  22 1


entry: D02170
name: --- - Indeloxazine hydrochloride (JAN/USAN)
formula: C14H17NO2. HCl
activity: Antidepressant
remark: Therapeutic category: 1190
kcf:
ATOM        18
            1   C8x C    21.5367  -15.4919
            2   C8x C    21.5367  -16.8933
            3   C8y C    22.7513  -17.5940
            4   C8x C    22.7513  -14.7912
            5   C8y C    23.9660  -15.4919
            6   C8y C    23.9660  -16.8933
            7   C1x C    25.3207  -17.3137
            8   C2x C    26.1615  -16.1926
            9   C2x C    25.3207  -15.0715
            10  O2a O    22.7514  -18.9955
            11  C1b C    21.5368  -19.6962
            12  C1y C    20.3222  -18.9955
            13  C1x C    20.3222  -17.6407
            14  N1x N    19.1076  -16.9400
            15  C1x C    17.8930  -17.6407
            16  C1x C    17.8930  -19.0422
            17  O2x O    19.1076  -19.6962
            18  X   Cl   30.0776  -17.8736
BOND        19
            1     7   8 1
            2     8   9 2
            3     9   5 1
            4     4   1 2
            5     3  10 1
            6    10  11 1
            7     1   2 1
            8    11  12 1
            9     2   3 2
            10    3   6 1
            11    5   4 1
            12    5   6 2
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1


entry: D02171
name: --- - Sennoside (JAN) - Sennosides (USP) - Pursennid (TN)
formula: C42H38O20
activity: Laxative
remark: Same as: C13940 Therapeutic category: 2354
comment:
Mixture of Sennoside A [CPD:C10404] and B [CPD:C13526] Sennoside is mixture of senna leaf and senna pod

kcf:
ATOM        62
            1   C1y C    17.9093  -11.8975
            2   C1y C    17.9092  -15.6249
            3   C8y C    19.0740  -11.2452
            4   C8y C    16.7446  -11.2452
            5   C8y C    19.0740  -16.2772
            6   C8y C    16.7444  -16.2772
            7   C8y C    19.0740   -9.8941
            8   C8x C    20.2388  -11.9441
            9   C8y C    16.7445   -9.8475
            10  C8x C    15.5331  -11.8975
            11  C8y C    19.0740  -17.6749
            12  C8x C    20.2853  -15.6249
            13  C8y C    16.7444  -17.6749
            14  C8x C    15.5330  -15.6249
            15  C5x C    17.9093   -9.1952
            16  C8y C    20.2854   -9.1952
            17  C8y C    21.4502  -11.2452
            18  C8y C    15.5331   -9.1952
            19  C8x C    14.3682  -11.2452
            20  C5x C    17.9092  -18.3272
            21  C8y C    20.2387  -18.3737
            22  C8y C    21.4501  -16.3237
            23  C8y C    15.5330  -18.3272
            24  C8x C    14.3682  -16.2772
            25  O5x O    17.9093   -7.7975
            26  C8x C    21.4502   -9.8941
            27  O1a O    20.2854   -7.8441
            28  C6a C    22.6149  -11.9441
            29  O2a O    15.5331   -7.7975
            30  C8x C    14.3682   -9.8475
            31  O5x O    17.9092  -19.7249
            32  C8x C    21.4501  -17.6749
            33  O1a O    20.2387  -19.7249
            34  C6a C    22.6149  -15.6249
            35  O2a O    15.5330  -19.7249
            36  C8x C    14.3682  -17.6749
            37  O6a O    23.7798  -11.2452
            38  O6a O    22.6149  -13.2952
            39  C1y C    14.3682   -7.1452
            40  O6a O    23.8263  -16.3237
            41  O6a O    22.6149  -14.2737
            42  C1y C    14.3682  -20.3772
            43  O2x O    14.3682   -5.7474
            44  C1y C    13.1569   -7.7975
            45  O2x O    13.1568  -19.6783
            46  C1y C    14.3682  -21.7284
            47  C1y C    13.1569   -5.0951
            48  C1y C    11.9921   -7.1452
            49  O1a O    13.2035   -9.1952
            50  C1y C    11.9920  -20.3772
            51  C1y C    13.1568  -22.4273
            52  O1a O    15.5330  -22.4273
            53  C1y C    11.9921   -5.7941
            54  C1b C    13.1569   -3.7440
            55  O1a O    10.8273   -7.8441
            56  C1y C    11.9920  -21.7284
            57  C1b C    10.7807  -19.6783
            58  O1a O    13.1568  -23.7784
            59  O1a O    10.7807   -5.0951
            60  O1a O    11.9921   -3.0451
            61  O1a O    10.7807  -22.4273
            62  O1a O     9.6159  -20.3772
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   28  38 2
            38   39  29 1 #Up
            39   34  40 1
            40   34  41 2
            41   42  35 1 #Up
            42   39  43 1
            43   39  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   47  54 1 #Up
            54   48  55 1 #Up
            55   50  56 1
            56   50  57 1 #Up
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   54  60 1
            60   56  61 1 #Down
            61    9  15 1
            62   13  20 1
            63   17  26 1
            64   19  30 1
            65   22  32 1
            66   24  36 1
            67   48  53 1
            68   51  56 1
            69   57  62 1


entry: D02172
name: --- - Noscapine hydrochloride (JP15)
formula: C22H24NO7. Cl
remark: Therapeutic category: 2229
comment: Isoquinoline Alkaloids: Phthalideisoquinoline Component of Sekiel (TN)
kcf:
ATOM        31
            1   C1y C    26.5967  -16.1716
            2   C8y C    25.6652  -17.1963
            3   C1y C    26.5967  -14.7743
            4   O7x O    27.9008  -16.7305
            5   C8y C    26.3638  -18.4073
            6   C8x C    24.2679  -17.1963
            7   C8y C    25.3857  -14.0757
            8   N2y N    27.8077  -14.0757 #+
            9   C7x C    27.7145  -18.1278
            10  C8y C    25.7118  -19.6183
            11  C8x C    23.5693  -18.4539
            12  C8y C    25.3857  -12.6784
            13  C8y C    24.2213  -14.7743
            14  C1x C    27.8077  -12.6784
            15  C1a C    29.0187  -14.7743
            16  C8y C    24.2679  -19.6183
            17  O2a O    26.4104  -20.8292
            18  C8x C    24.2213  -11.9798
            19  C1x C    26.6433  -11.9798
            20  C8y C    23.0103  -14.0757
            21  O2a O    23.6158  -20.8292
            22  C1a C    25.7118  -22.0402
            23  C8y C    23.0103  -12.6784
            24  O2x O    21.6596  -14.4949
            25  O2x O    21.6596  -12.2127
            26  C1x C    20.8213  -13.3771
            27  C1a C    24.3145  -22.0402
            28  O7x O    28.7858  -19.0593
            29  O2a O    24.2213  -16.1716
            30  C1a C    23.0103  -16.8703
            31  X   Cl   29.4000  -12.3900 #-
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: D02173
name: --- - Galantamine hydrobromide (JAN/USAN) - Razadyne (TN)
formula: C17H21NO3. HBr
activity: Alzheimer's desease treatment [cholinesterase inhibitor]
remark: Therapeutic category: 1190
kcf:
ATOM        22
            1   X   Br   36.3488  -15.3695
            2   C8y C    28.9800  -14.8400
            3   C1x C    28.2100  -13.7900
            4   N1y N    28.4900  -12.4600
            5   C1x C    29.7500  -11.9000
            6   C8y C    30.3800  -14.8400
            7   C1x C    31.0100  -12.4600
            8   C1z C    31.3600  -13.7900
            9   C1a C    27.5100  -11.5500
            10  C8x C    28.2800  -16.0300
            11  C8x C    28.9800  -17.2200
            12  C8y C    30.3800  -17.2200
            13  C8y C    31.0800  -16.1000
            14  O2a O    31.0100  -18.4100
            15  C1a C    32.2700  -18.4100
            16  O2x O    32.6900  -15.6800
            17  C1y C    32.6900  -14.2800
            18  C1x C    33.8800  -13.6500
            19  C1y C    33.8800  -12.2500
            20  C2x C    32.6900  -11.5500
            21  C2x C    31.3600  -12.2500
            22  O1a O    35.0700  -11.5500
BOND        24
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     8   7 1 #Up
            8     4   9 1
            9     2  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    6  13 1
            14   12  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18    8  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22    8  21 1
            23   21  20 2
            24   19  22 1 #Down


entry: D02174
name: --- - Dexamethasone acetate (JAN/USP) - Decadronal (TN)
formula: C24H31FO6. H2O
activity: Adrenocoritical steroid
remark: Therapeutic category: 2454
kcf:
ATOM        32
            1   C2x C    17.7128  -16.5491
            2   C5x C    17.7128  -17.9064
            3   C2x C    18.8882  -18.5850
            4   C2y C    20.0636  -17.9064
            5   C1z C    20.0636  -16.5491
            6   C2x C    18.8882  -15.8705
            7   C1x C    21.2391  -18.5850
            8   C1x C    22.4144  -17.9064
            9   C1y C    22.4144  -16.5491
            10  C1z C    21.2391  -15.8705
            11  C1y C    23.5899  -15.8705
            12  C1z C    23.5899  -14.5132
            13  C1x C    22.4144  -13.8346
            14  C1y C    21.2391  -14.5132
            15  C1x C    25.9407  -15.8705
            16  C1y C    25.9407  -14.5132
            17  C1z C    24.7653  -13.8346
            18  C1a C    20.0636  -15.1918
            19  O1a O    20.0656  -13.8358
            20  C1a C    23.5899  -13.1560
            21  C1a C    27.1036  -13.8417
            22  C5a C    24.7653  -12.1381
            23  X   F    21.2391  -17.2277
            24  O1a O    25.9407  -12.9465
            25  O5x O    16.5375  -18.5850
            26  O5a O    25.9447  -11.4572
            27  C1b C    23.5938  -11.4617
            28  O7a O    22.4368  -12.1299
            29  C7a C    21.2411  -11.4393
            30  C1a C    20.0186  -12.1452
            31  O7a O    21.2419  -10.0104
            32  O0  O    28.9100  -16.8700
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2


entry: D02175
name: --- - Compound oxycodone (JP15) - Pavinal (TN)
formula: C18H21NO4. C12H15NO3. 2HCl
remark: Therapeutic category: 8119
comment:
Mixture of Oxycodone hydrochloride [DR:D00847] and Hydrocotarnine hydrochloride [DR:D02031]; Component of Pavinal atropin (TN)

kcf:
ATOM        41
            1   C1z C    20.1080  -20.8594
            2   C8y C    20.1022  -19.4956
            3   C1z C    21.2736  -21.5237
            4   C1y C    18.9423  -21.5412
            5   C1x C    21.2677  -20.1657
            6   C8y C    18.9249  -18.8196
            7   C8y C    21.2677  -18.8196
            8   C1y C    22.4392  -20.8477
            9   C1x C    21.2794  -22.8699
            10  O1a O    22.3868  -22.2698
            11  O2x O    18.2431  -19.9910
            12  C5x C    18.9540  -22.8816
            13  C1x C    23.5989  -20.1600
            14  C8y C    18.9249  -17.4675
            15  C1x C    22.4392  -19.4956
            16  C8x C    21.2677  -17.4675
            17  N1y N    23.6106  -21.5178
            18  C1x C    20.1196  -23.5460
            19  O5x O    17.7709  -23.5460
            20  C8x C    20.1022  -16.7914
            21  O2a O    17.7475  -16.7914
            22  C1a C    24.9627  -21.5178
            23  C1a C    16.5704  -17.4615
            24  X   Cl   24.5855  -17.7008
            25  C8y C    31.9659  -19.3895
            26  C8y C    31.9659  -20.7895
            27  C1x C    33.1783  -21.4895
            28  N1y N    34.3906  -20.7895
            29  C1x C    34.3906  -19.3895
            30  C1x C    33.1783  -18.6896
            31  C8x C    30.7535  -18.6896
            32  C8y C    29.5411  -19.3895
            33  C8y C    29.5411  -20.7895
            34  C8y C    30.7535  -21.4895
            35  O2x O    28.2097  -18.9569
            36  C1x C    27.3868  -20.0895
            37  O2x O    28.2097  -21.2221
            38  C1a C    35.6044  -21.4903
            39  O2a O    30.7535  -22.8894
            40  C1a C    31.9653  -23.5890
            41  X   Cl   37.0066  -19.8333
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   21  23 1
            23    6  11 1
            24    8  15 1
            25   12  18 1
            26   17  13 1 #Up
            27   16  20 2
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   25  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2
            39   32  35 1
            40   35  36 1
            41   36  37 1
            42   33  37 1
            43   28  38 1
            44   34  39 1
            45   39  40 1


entry: D02176
name: --- - Levocarnitine (JAN/USP) - Carnitor (TN)
formula: C7H15NO3
activity: Replenisher [carnitine]
remark: Same as: C00318
kcf:
ATOM        11
            1   C1b C    23.8122   -8.2017
            2   N1d N    24.9632   -8.9709 #+
            3   C1c C    22.5801   -8.8205
            4   C1a C    25.0154  -10.3533
            5   C1a C    26.2820   -9.4047
            6   C1b C    21.3598   -8.1958
            7   O1a O    22.5801  -10.3244
            8   C6a C    20.2087   -8.9478
            9   O0  O    18.9420   -8.3288 #-
            10  O6a O    20.2029  -10.2434
            11  C1a C    26.3041   -8.2768
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1


entry: D02177
name: --- - Bleomycin sulfate (JP15/USP) - Blenoxane (TN)
formula: C50H71N16O21S2R. xH2SO4
activity: Antineoplastic
remark: Same as: C13953 Therapeutic category: 4234
comment: Mixture of basic sytotoxic glycopeptide, sulfate salt of Bleomycin [CPD:C15773]
kcf:
ATOM        95
            1   S4a S    40.9890  -17.6890
            2   O3c O    41.0527  -16.2846
            3   O3c O    41.0527  -19.0931
            4   O1d O    42.3934  -17.6890
            5   O1d O    39.5848  -17.6890
            6   C1c C    34.9546  -21.1081
            7   C5a C    36.1431  -20.4090
            8   N1b N    37.3314  -21.1081
            9   C1c C    34.9546  -22.5062
            10  O1a O    33.7662  -23.2052
            11  C1a C    36.1431  -23.2052
            12  O5a O    36.1431  -19.0108
            13  C1b C    38.5199  -20.4090
            14  C1c C    26.7056  -23.7645
            15  C5a C    27.8940  -23.0654
            16  N1b N    29.0125  -23.7645
            17  O5a O    27.8940  -21.6673
            18  C1c C    30.2009  -23.0654
            19  C1c C    30.2009  -21.1081
            20  C1c C    31.3895  -20.4090
            21  O1a O    29.0125  -20.4090
            22  C5a C    32.5778  -21.1081
            23  N1b N    33.7662  -20.4090
            24  O5a O    32.5778  -22.5062
            25  C1a C    31.3895  -19.0108
            26  C1a C    31.3895  -23.7645
            27  N5x N    21.8820  -19.5702
            28  C8y C    21.8820  -20.9683
            29  C8y C    23.0705  -21.6673
            30  C8y C    24.3288  -20.9683
            31  N5x N    24.3288  -19.5702
            32  C8y C    23.0705  -18.8711
            33  C1c C    23.0705  -17.4729
            34  N1a N    20.6937  -21.6673
            35  C5a C    25.5172  -21.6673
            36  N1b N    24.2590  -16.7737
            37  C1b C    25.4473  -17.4729
            38  C1c C    26.6357  -16.7737
            39  C5a C    27.8241  -17.4729
            40  N1a N    26.6357  -15.3756
            41  N1a N    29.0125  -16.7737
            42  O5a O    27.8241  -18.8711
            43  O5a O    26.7056  -20.9683
            44  N1b N    25.5172  -23.0654
            45  C1a C    23.0705  -23.0654
            46  C1b C    21.8820  -16.7737
            47  C5a C    20.6937  -17.4729
            48  N1a N    19.5052  -16.7737
            49  O5a O    20.6937  -18.8711
            50  C1b C    39.7082  -21.1081
            51  C8y C    39.7082  -22.5062
            52  S2x S    38.5898  -23.3451
            53  C8x C    39.0092  -24.6732
            54  C8y C    40.4772  -24.6732
            55  N5x N    40.8968  -23.3451
            56  C1c C    26.7056  -25.1627
            57  O2a O    25.5172  -25.8618
            58  C1y C    24.2590  -25.2326
            59  O2x O    23.0705  -24.5335
            60  C1y C    21.8123  -25.2326
            61  C1y C    21.8123  -26.6307
            62  C1y C    23.0705  -27.3297
            63  C1y C    24.2590  -26.6307
            64  C1b C    20.6237  -24.5335
            65  O1a O    19.4354  -25.2326
            66  O1a O    20.6237  -27.3297
            67  O1a O    23.0705  -28.6579
            68  O2a O    25.4473  -27.3297
            69  C1y C    25.4473  -28.6579
            70  O2x O    24.2590  -29.3571
            71  C1y C    24.2590  -30.7553
            72  C1y C    25.4473  -31.4542
            73  C1y C    26.7056  -30.7553
            74  C1y C    26.7056  -29.3571
            75  C1b C    23.0705  -31.4542
            76  O1a O    25.4473  -32.8523
            77  O7a O    28.1037  -31.4542
            78  O1a O    27.8940  -28.6579
            79  C8y C    27.8940  -25.8618
            80  N5x N    27.8940  -27.2598
            81  C8x C    29.1523  -27.6793
            82  N4x N    29.9912  -26.5608
            83  C8x C    29.1523  -25.4423
            84  S2x S    40.3520  -27.0149
            85  C8y C    41.1764  -25.8841
            86  C8x C    41.1736  -28.1462
            87  C8y C    42.5035  -27.7144
            88  N5x N    42.5037  -26.3163
            89  C5a C    43.7140  -28.4138
            90  R   R    44.9250  -27.7149
            91  O5a O    43.7142  -29.8462
            92  C7a C    29.5299  -30.7651
            93  N1a N    30.7099  -31.4592
            94  O7a O    29.5417  -29.3577
            95  O1a O    21.8541  -30.7651
BOND        99
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     6   9 1
            8     9  10 1 #Up
            9     9  11 1
            10    7  12 2
            11    8  13 1
            12   14  15 1
            13   15  16 1
            14   15  17 2
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Up
            19   20  22 1
            20   22  23 1
            21   22  24 2
            22   20  25 1 #Down
            23   18  26 1 #Up
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   30  31 1
            28   31  32 2
            29   27  32 1
            30   32  33 1
            31   28  34 1
            32   30  35 1
            33   33  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   38  40 1 #Down
            38   39  41 1
            39   39  42 2
            40   35  43 2
            41   35  44 1
            42   29  45 1
            43   46  47 1
            44   33  46 1 #Down
            45   47  48 1
            46   47  49 2
            47   14  44 1 #Down
            48    6  23 1 #Down
            49   13  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   51  55 2
            56   14  56 1
            57   58  57 1 #Up
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   58  63 1
            64   60  64 1 #Down
            65   64  65 1
            66   61  66 1 #Down
            67   62  67 1 #Up
            68   63  68 1 #Up
            69   69  68 1 #Down
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   69  74 1
            76   71  75 1 #Up
            77   72  76 1 #Down
            78   73  77 1 #Up
            79   74  78 1 #Up
            80   56  79 1
            81   79  80 1
            82   80  81 2
            83   81  82 1
            84   82  83 1
            85   79  83 2
            86   57  56 1 #Down
            87   84  85 1
            88   54  85 1
            89   84  86 1
            90   86  87 2
            91   87  88 1
            92   85  88 2
            93   87  89 1
            94   89  90 1
            95   89  91 2
            96   77  92 1
            97   92  93 1
            98   92  94 2
            99   75  95 1


entry: D02178
name: --- - Grepafloxacin hydrochloride (JAN/USAN) - Raxar (TN) - GPFX
formula: C19H22FN3O3. HCl
activity: Antibaterial
remark: Therapeutic category: 6241
kcf:
ATOM        27
            1   C8y C    18.7662  -14.4318
            2   C8y C    18.7662  -15.8327
            3   C8x C    19.9832  -16.5296
            4   C8y C    19.9832  -13.7278
            5   C8y C    21.1862  -14.4318
            6   C8y C    21.1800  -15.8327
            7   N4y N    22.3913  -16.5347
            8   C8x C    23.6086  -15.8430
            9   C8y C    23.6145  -14.4420
            10  C8y C    22.4033  -13.7331
            11  C1y C    22.3774  -17.9306
            12  C6a C    24.8203  -13.7278
            13  O6a O    24.8833  -12.3269
            14  O6a O    26.0311  -14.4318
            15  C1a C    19.9698  -12.3269
            16  X   F    17.5481  -13.7278
            17  N1y N    17.5481  -16.5225
            18  C1x C    16.3381  -15.8189
            19  C1x C    15.1205  -16.5089
            20  N1x N    15.1124  -17.9095
            21  C1y C    16.3222  -18.6201
            22  C1x C    17.5401  -17.9233
            23  C1a C    16.3091  -20.0144
            24  C1x C    21.6683  -19.1310
            25  C1x C    23.0683  -19.1424
            26  O5x O    22.3916  -12.3269
            27  X   Cl   29.1020  -15.4718
BOND        29
            1     2   3 2
            2    12  13 2
            3     3   6 1
            4    12  14 1
            5     5   4 1
            6     4  15 1
            7     4   1 2
            8     1  16 1
            9     5   6 2
            10    2  17 1
            11    6   7 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10   5 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   21  23 1
            23    7  11 1
            24    1   2 1
            25   11  24 1
            26   11  25 1
            27   25  24 1
            28    9  12 1
            29   10  26 2


entry: D02179
name: --- - Pyridoxine hydrochloride (JP15/USP) - Hexa-betalin (TN)
formula: C8H11NO3. HCl
activity: Vitamin [enzyme co-factor]
remark: Therapeutic category: 3134
comment:
Component of Alithia N (TN), Bifuroxin (TN), Dai medine (TN), Daivitamix (TN), Neurovitan (TN), Pancal (TN), Tridocelan (TN), Vitamedin (TN), Vitamedin-S (TN)

kcf:
ATOM        13
            1   C8y C    23.1689  -18.0827
            2   C8y C    24.3846  -18.7842
            3   C8y C    21.9532  -18.7842
            4   C1b C    23.1689  -16.6799
            5   C8x C    24.3846  -20.1869
            6   C1b C    25.6004  -18.0827
            7   C8y C    21.9532  -20.1869
            8   O1a O    20.7373  -18.0827
            9   O1a O    24.3379  -15.9785
            10  N5x N    23.1689  -20.8883
            11  O1a O    26.8161  -18.7842
            12  C1a C    20.7373  -20.8883
            13  X   Cl   29.9834  -18.8301
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1


entry: D02181
name: --- - Sisomicin sulfate (JP15/USP) - Siseptin (TN)
formula: (C19H37N5O7)2. 5H2SO4
activity: Antibacterial
remark: Therapeutic category: 1317 6134
kcf:
ATOM        87
            1   C1y C    18.1573  -16.0355
            2   C1y C    19.3563  -16.7376
            3   C1y C    18.1573  -14.6294
            4   O2a O    16.9396  -16.7142
            5   C1x C    20.5670  -16.0472
            6   N1a N    19.3504  -18.1495
            7   C1y C    19.3680  -13.9393
            8   O1a O    16.9513  -13.9276
            9   C1y C    15.7218  -17.4159
            10  C1y C    20.5611  -14.6541
            11  O2a O    19.3985  -12.5403
            12  C1y C    15.7345  -18.8150
            13  O2x O    14.5110  -16.7200
            14  N1a N    21.9181  -14.2845
            15  C1y C    20.6220  -11.8558
            16  C1y C    14.5226  -19.5180
            17  O1a O    16.9454  -19.4994
            18  C1x C    13.2933  -17.4347
            19  O2x O    21.8339  -12.5403
            20  C1y C    20.6220  -10.4510
            21  C1z C    13.2991  -18.8207
            22  N1b N    14.5415  -20.9171
            23  C2y C    23.0387  -11.8558
            24  C1x C    21.8339   -9.7479
            25  N1a N    19.4102   -9.7479
            26  O1a O    11.8695  -19.0455
            27  C1a C    13.5413  -21.9044
            28  C2x C    23.0387  -10.4510
            29  C1b C    24.2623  -12.5403
            30  N1a N    24.2682  -13.9393
            31  C1a C    13.0454  -20.2067
            32  S4a S    30.7156  -15.6012
            33  O1d O    29.3166  -15.5953
            34  O1d O    32.1147  -15.6012
            35  O3c O    30.7097  -14.2079
            36  O3c O    30.7097  -17.0003
            37  C1y C    18.1573  -16.0355
            38  C1y C    19.3563  -16.7376
            39  C1x C    20.5670  -16.0472
            40  C1y C    20.5611  -14.6541
            41  N1a N    21.9181  -14.2845
            42  C1y C    19.3680  -13.9393
            43  C1y C    18.1573  -14.6294
            44  O1a O    16.9513  -13.9276
            45  O2a O    19.3985  -12.5403
            46  C1y C    20.6220  -11.8558
            47  O2x O    21.8339  -12.5403
            48  C2y C    23.0387  -11.8558
            49  C2x C    23.0387  -10.4510
            50  C1x C    21.8339   -9.7479
            51  C1y C    20.6220  -10.4510
            52  N1a N    19.4102   -9.7479
            53  C1b C    24.2623  -12.5403
            54  N1a N    24.2682  -13.9393
            55  N1a N    19.3504  -18.1495
            56  O2a O    16.9396  -16.7142
            57  C1y C    15.7218  -17.4159
            58  C1y C    15.7345  -18.8150
            59  C1y C    14.5226  -19.5180
            60  C1z C    13.2991  -18.8207
            61  C1x C    13.2933  -17.4347
            62  O2x O    14.5110  -16.7200
            63  O1a O    11.8695  -19.0455
            64  C1a C    13.0454  -20.2067
            65  N1b N    14.5415  -20.9171
            66  C1a C    13.5413  -21.9044
            67  O1a O    16.9454  -19.4994
            68  S4a S    30.7156  -15.6012
            69  O1d O    29.3166  -15.5953
            70  O1d O    32.1147  -15.6012
            71  O3c O    30.7097  -14.2079
            72  O3c O    30.7097  -17.0003
            73  S4a S    30.7156  -15.6012
            74  O1d O    29.3166  -15.5953
            75  O1d O    32.1147  -15.6012
            76  O3c O    30.7097  -14.2079
            77  O3c O    30.7097  -17.0003
            78  S4a S    30.7156  -15.6012
            79  O1d O    29.3166  -15.5953
            80  O1d O    32.1147  -15.6012
            81  O3c O    30.7097  -14.2079
            82  O3c O    30.7097  -17.0003
            83  S4a S    30.7156  -15.6012
            84  O1d O    29.3166  -15.5953
            85  O1d O    32.1147  -15.6012
            86  O3c O    30.7097  -14.2079
            87  O3c O    30.7097  -17.0003
BOND        86
            1    18  21 1
            2    24  28 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   21  26 1 #Up
            28   22  27 1
            29   23  28 2
            30   23  29 1
            31   29  30 1
            32    7  10 1
            33   21  31 1 #Down
            34   61  60 1
            35   50  49 1
            36   37  38 1
            37   37  43 1
            38   37  56 1 #Down
            39   38  39 1
            40   38  55 1 #Up
            41   43  42 1
            42   43  44 1 #Up
            43   57  56 1 #Down
            44   39  40 1
            45   42  45 1 #Down
            46   57  58 1
            47   57  62 1
            48   40  41 1 #Up
            49   46  45 1 #Down
            50   58  59 1
            51   58  67 1 #Down
            52   62  61 1
            53   46  47 1
            54   46  51 1
            55   59  60 1
            56   59  65 1 #Up
            57   47  48 1
            58   51  50 1
            59   51  52 1 #Down
            60   60  63 1 #Up
            61   65  66 1
            62   48  49 2
            63   48  53 1
            64   53  54 1
            65   42  40 1
            66   60  64 1 #Down
            67   32  33 1
            68   32  34 1
            69   32  35 2
            70   32  36 2
            71   68  69 1
            72   68  70 1
            73   68  71 2
            74   68  72 2
            75   73  74 1
            76   73  75 1
            77   73  76 2
            78   73  77 2
            79   78  79 1
            80   78  80 1
            81   78  81 2
            82   78  82 2
            83   83  84 1
            84   83  85 1
            85   83  86 2
            86   83  87 2


entry: D02182
name: --- - Cocaine hydrochloride (JP15/USP) - Cocaine hydrochloride (TN)
formula: C17H21NO4. HCl
activity: Anesthetic [topical]
remark: Therapeutic category: 8121
comment: dopamine, norepinephrine and serotonin reuptake inhibitor
kcf:
ATOM        23
            1   X   Cl   31.4535  -15.3767
            2   C1x C    19.8800  -16.3800
            3   C1x C    20.2300  -15.1900
            4   C1y C    21.0700  -16.1000
            5   C1y C    21.4200  -14.9100
            6   N1y N    20.1600  -13.5800
            7   C1x C    22.9600  -16.1000
            8   C1y C    22.6800  -14.9100
            9   C1y C    24.0100  -16.6600
            10  O7a O    25.0600  -17.5000
            11  C7a C    26.2500  -17.5000
            12  C8y C    26.8800  -16.4500
            13  O7a O    26.8800  -18.6900
            14  C1a C    19.3900  -12.3900
            15  C8x C    28.2800  -16.4500
            16  C8x C    28.9800  -15.1900
            17  C8x C    28.2800  -14.0000
            18  C8x C    26.8800  -14.0000
            19  C8x C    26.1800  -15.2600
            20  C7a C    23.3100  -13.6500
            21  O7a O    24.7100  -13.6500
            22  O7a O    22.5400  -12.4600
            23  C1a C    25.4100  -12.3900
BOND        24
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12    5   6 1
            13    8   9 1
            14    6  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21    8  20 1 #Up
            22   20  21 1
            23   20  22 2
            24   21  23 1


entry: D02183
name: --- - Sodium lactate (JAN/USP) - Mediject L (TN)
formula: C3H5O3. Na
activity: Replenisher [electrolyte]
remark: Therapeutic category: 3319
kcf:
ATOM        7
            1   C1c C    25.6376  -18.4364
            2   C6a C    26.8624  -17.7769
            3   C1a C    25.6376  -19.8497
            4   O1a O    24.4127  -17.7769
            5   O0  O    28.0873  -18.4364 #-
            6   O6a O    26.8624  -16.3636
            7   Z   Na   29.6699  -18.4420 #+
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: D02184
name: --- - Erythromycin stearate (JP15/USP) - Bristamycin (TN) - ES
formula: C37H67NO13. C18H36O2
activity: Antibacterial
remark: Same as: C13961 Therapeutic category: 6141 7121
kcf:
ATOM        71
            1   C1y C    26.6001  -14.0863
            2   C1z C    26.6001  -12.7232
            3   C1y C    25.4161  -14.7622
            4   O2a O    28.5813  -14.8026
            5   C1x C    25.4161  -12.0416
            6   O1a O    27.6282  -11.7355
            7   C1a C    27.8824  -13.1563
            8   C1y C    25.4161  -16.1254
            9   C1a C    24.4454  -13.7406
            10  C1y C    30.1591  -14.0878
            11  C1y C    25.4161  -10.6726
            12  O2a O    26.1555  -17.4828
            13  C1y C    24.2435  -16.8071
            14  C1y C    31.3272  -14.7790
            15  O2x O    30.1711  -12.7252
            16  C5x C    24.2435   -9.9967
            17  C1a C    26.6001   -9.9967
            18  C1y C    27.6714  -17.9007
            19  C7x C    23.0594  -16.1254
            20  C1a C    24.2435  -18.1701
            21  C1y C    32.5826  -14.1174
            22  O1a O    31.3181  -16.1467
            23  C1y C    31.3615  -12.0609
            24  C1y C    23.0594  -10.6726
            25  O5x O    24.2435   -8.6335
            26  C1x C    27.6714  -19.2581
            27  O2x O    28.8556  -17.2192
            28  O7x O    23.0594  -14.7622
            29  O7x O    22.0023  -17.0727
            30  C1x C    32.5270  -12.7599
            31  N1c N    33.6855  -14.8058
            32  C1a C    31.3812  -10.7004
            33  C1y C    23.0594  -12.0416
            34  C1a C    21.8811   -9.9967
            35  C1z C    28.8556  -19.9455
            36  C1y C    30.0280  -17.9007
            37  C1y C    21.8811  -14.0863
            38  C1z C    21.8811  -12.7232
            39  O1a O    24.2435  -12.7232
            40  C1y C    30.0280  -19.2581
            41  O2a O    28.8556  -21.2683
            42  C1a C    30.2996  -20.9275
            43  C1a C    31.2122  -17.2250
            44  C1b C    20.7027  -14.7622
            45  C1a C    20.6335  -13.2891
            46  O1a O    20.6335  -12.0359
            47  O1a O    31.2122  -19.9455
            48  C1a C    29.9530  -22.2272
            49  C1a C    20.7377  -15.8827
            50  C1a C    34.9318  -14.0983
            51  C1a C    33.6761  -16.1675
            52  O6a O    34.3734  -20.1590
            53  C6a C    35.4329  -19.5473
            54  C1b C    36.6760  -20.1590
            55  C1b C    37.8577  -19.5473
            56  C1a C    39.5901  -20.1590
            57  O6a O    35.4329  -18.3241
            58  C1b C    36.6760  -20.1590
            59  C1b C    37.8577  -19.5473
            60  C1b C    36.6760  -20.1590
            61  C1b C    37.8577  -19.5473
            62  C1b C    36.6760  -20.1590
            63  C1b C    37.8577  -19.5473
            64  C1b C    36.6760  -20.1590
            65  C1b C    37.8577  -19.5473
            66  C1b C    36.6760  -20.1590
            67  C1b C    37.8577  -19.5473
            68  C1b C    36.6760  -20.1590
            69  C1b C    37.8577  -19.5473
            70  C1b C    36.6760  -20.1590
            71  C1b C    37.8577  -19.5473
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
            54   52  53 1
            55   53  57 2
            56   53  54 1
            57   54  55 1
            58   55  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   64  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  56 1


entry: D02185
name: --- - Chloramphenicol sodium succinate (JP15/USP) - Chloromycetin succinate (TN) - CP
formula: C15H15Cl2N2O8. Na
activity: Antibacterial; Antirickettsial
remark: Same as: C13962 Therapeutic category: 6151
kcf:
ATOM        28
            1   C8y C    14.0109   -7.5066
            2   C1c C    14.0101   -8.9069
            3   C8x C    12.8073   -6.7873
            4   C8x C    15.2397   -6.7886
            5   C1c C    15.2207   -9.6078
            6   O1a O    12.8000   -9.5938
            7   C8x C    12.8081   -5.3751
            8   C8x C    15.2403   -5.3765
            9   N1b N    16.4251   -8.9142
            10  C1b C    15.2139  -11.9180
            11  C8y C    14.0124   -4.6816
            12  C5a C    17.6355   -9.6151
            13  O7a O    13.9968  -12.6116
            14  N2b N    14.0133   -3.2813 #+
            15  C1c C    18.8529   -8.9213
            16  O5a O    17.6348  -11.0153
            17  O3a O    12.8096   -2.5804
            18  O0  O    15.2187   -2.5701 #-
            19  X   Cl   20.0562   -9.6222
            20  X   Cl   18.8128   -7.5210
            21  C7a C    12.7853  -11.9039
            22  C1b C    11.5897  -12.5863
            23  C1b C    10.4094  -11.8969
            24  C6a C     9.2078  -12.5827
            25  O0  O     8.0304  -11.8952 #-
            26  O7a O    12.7923  -10.5001
            27  O6a O     9.2704  -13.9994
            28  Z   Na    6.0200  -11.8300 #+
BOND        27
            1     5   9 1 #Down
            2     5  10 1
            3     7  11 2
            4     9  12 1
            5    10  13 1
            6    11  14 1
            7    12  15 1
            8    12  16 2
            9    14  17 2
            10   14  18 1
            11   15  19 1
            12   15  20 1
            13    8  11 1
            14    1   2 1
            15    1   3 2
            16    1   4 1
            17    2   5 1
            18    2   6 1 #Down
            19    3   7 1
            20    4   8 2
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  26 2
            27   24  27 2


entry: D02186
name: --- - Oleandomycin phosphate (JAN) - Matromycin (TN) - OL
formula: C35H61NO12. H3PO4
remark: Therapeutic category: 6149
kcf:
ATOM        53
            1   C1z C    19.6948  -12.4878
            2   C1x C    19.6948  -11.0425
            3   O2x O    20.9070  -11.7884
            4   C1x C    19.6948  -13.8864
            5   C5x C    18.4827  -11.7884
            6   C1y C    20.9070  -14.5857
            7   C1y C    17.2705  -12.4878
            8   O5x O    18.4827  -10.3898
            9   C1y C    20.9070  -15.9843
            10  C1a C    22.1191  -13.8864
            11  C1y C    17.2705  -13.8864
            12  C1a C    16.0584  -11.7884
            13  C1y C    19.6948  -16.6837
            14  O2a O    22.1191  -16.6837
            15  C1y C    16.0584  -14.5857
            16  O1a O    18.4827  -14.5857
            17  C1y C    19.6948  -18.0823
            18  C1a C    18.8327  -15.6343
            19  C1y C    23.5178  -16.6370
            20  C1y C    16.0584  -15.9843
            21  C1a C    14.8463  -13.8864
            22  O2a O    20.9070  -18.7816
            23  C1y C    18.4827  -18.7816
            24  C1y C    24.2171  -15.4249
            25  O2x O    24.2637  -17.8492
            26  O7x O    17.2705  -16.6837
            27  C1a C    14.8463  -16.6837
            28  C1y C    22.1191  -19.4809
            29  C7x C    17.2705  -18.0823
            30  C1a C    18.4827  -20.1802
            31  C1y C    25.6156  -15.4249
            32  O1a O    23.4711  -14.2127
            33  C1y C    25.6156  -17.8726
            34  C1x C    22.1191  -20.8795
            35  O2x O    23.3313  -18.7816
            36  O7x O    16.0584  -18.7816
            37  C1x C    26.3149  -16.5904
            38  N1c N    26.2683  -14.1661
            39  C1a C    27.0142  -18.2688
            40  C1y C    23.3313  -21.5322
            41  C1y C    24.5434  -19.4809
            42  C1a C    25.5225  -13.0006
            43  C1a C    27.6669  -14.1661
            44  C1y C    24.5434  -20.8795
            45  O2a O    23.3313  -22.9309
            46  C1a C    25.7555  -18.7816
            47  O1a O    25.7555  -21.5322
            48  C1a C    22.1191  -23.6302
            49  P1b P    31.0332  -21.1167
            50  O3b O    31.0332  -19.7167
            51  O1c O    32.4332  -21.1167
            52  O1c O    29.6332  -21.1167
            53  O1c O    31.0332  -22.5167
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   19  14 1 #Up
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   28  22 1 #Down
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   24  32 1 #Down
            32   25  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   33  39 1 #Up
            39   34  40 1
            40   35  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   41  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    2   3 1
            49   26  29 1
            50   33  37 1
            51   41  44 1
            52   49  50 2
            53   49  51 1
            54   49  52 1
            55   49  53 1


entry: D02187
name: --- - Fosfomycin calcium (JP15) - Fosfomycin calcium monohydrate - Fosmicin (TN)
formula: C3H5O4P. H2O. Ca
remark: Therapeutic category: 6135
kcf:
ATOM        10
            1   Z   Ca   26.2213  -16.3878 #2+
            2   O0  O    37.8004  -15.7502
            3   C1y C    31.2200  -15.2600
            4   C1y C    32.6200  -15.2600
            5   O2x O    31.9200  -14.0700
            6   P1b P    30.0300  -15.9600
            7   C1a C    33.8100  -15.9600
            8   O3b O    28.7700  -16.6600
            9   O0  O    29.3300  -14.7700 #-
            10  O0  O    30.7300  -17.1500 #-
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   3 1
            4     3   6 1 #Up
            5     4   7 1 #Up
            6     6   8 2
            7     6   9 1
            8     6  10 1


entry: D02188
name: --- - Fosfomycin sodium (JP15) - Fosmicin S (TN)
formula: C3H5O4P. 2Na
remark: Therapeutic category: 1325 6135
kcf:
ATOM        10
            1   Z   Na   28.4891  -14.3848 #+
            2   Z   Na   31.9988  -18.1307 #+
            3   C1y C    32.5500  -14.8400
            4   C1y C    33.9500  -14.8400
            5   O2x O    33.2500  -13.6500
            6   P1b P    31.3600  -15.6100
            7   C1a C    35.1400  -15.6100
            8   O3b O    30.1000  -16.3100
            9   O0  O    30.6600  -14.3500 #-
            10  O0  O    32.0600  -16.8000 #-
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   3 1
            4     3   6 1 #Up
            5     4   7 1 #Up
            6     6   8 2
            7     6   9 1
            8     6  10 1


entry: D02190
name: --- - Carbenicillin sodium (JAN) - Carbenicillin disodium (USP) - Geopen (TN)
formula: C17H16N2O6S. 2Na
activity: Antibacterial
remark: Same as: C13967 Therapeutic category: 6131
comment: semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        28
            1   C1y C    28.8055  -16.3351
            2   C5x C    28.8055  -17.7206
            3   N1y N    30.1910  -17.7206
            4   C1y C    30.1910  -16.3351
            5   C1y C    31.5073  -18.1362
            6   C1z C    32.3384  -17.0279
            7   S2x S    31.5073  -15.9195
            8   C1a C    33.3083  -17.9977
            9   C1a C    33.3083  -16.0580
            10  C6a C    31.9921  -19.5217
            11  O0  O    33.3775  -19.5217 #-
            12  O6a O    31.1608  -20.6302
            13  N1b N    27.6279  -15.6423
            14  C5a C    26.4502  -16.3351
            15  O5x O    27.6279  -18.4134
            16  O5a O    26.4502  -17.7206
            17  C1c C    25.2033  -15.6423
            18  C6a C    23.9914  -16.3689
            19  C8y C    25.1797  -14.2179
            20  O0  O    22.7498  -15.6791 #-
            21  O6a O    24.0148  -17.7722
            22  C8x C    26.4227  -13.4722
            23  C8x C    26.3990  -12.0505
            24  C8x C    25.1559  -11.3603
            25  C8x C    23.9128  -12.1059
            26  C8x C    23.9366  -13.5277
            27  Z   Na   20.8041  -15.7105 #+
            28  Z   Na   34.7900  -19.6000 #+
BOND        28
            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
            21   18  20 1
            22   18  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1


entry: D02191
name: --- - Cefamandole sodium (JAN) - Kefdole (TN)
formula: C18H17N6O5S2. Na
activity: Antibacterial
remark: Same as: C13968 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        32
            1   C1y C    27.2693  -14.8821
            2   N1y N    27.2693  -16.2804
            3   C2y C    28.4803  -16.9793
            4   C2y C    29.6911  -16.2804
            5   C1x C    29.6911  -14.8821
            6   S2x S    28.4803  -14.1829
            7   C1y C    25.8710  -14.8821
            8   C5x C    25.8710  -16.2804
            9   N1b N    24.6602  -14.1829
            10  C5a C    23.4492  -14.8821
            11  O5a O    23.4492  -16.2804
            12  O5x O    24.6602  -16.9793
            13  C1c C    22.2382  -14.1829
            14  C1b C    30.9206  -16.9905
            15  C6a C    28.4803  -18.3773
            16  O6a O    27.2525  -19.0863
            17  O0  O    29.6742  -19.0668 #-
            18  C8y C    21.0079  -14.8938
            19  C8x C    19.7985  -14.1954
            20  C8x C    18.5890  -14.8938
            21  C8x C    18.5890  -16.2903
            22  C8x C    19.7985  -16.9885
            23  C8x C    21.0079  -16.2903
            24  O1a O    22.2382  -12.7801
            25  S2a S    32.1365  -16.2888
            26  C8y C    33.3471  -16.9880
            27  N5x N    33.7840  -18.3141
            28  N5x N    35.1833  -18.3120
            29  N5x N    35.6136  -16.9807
            30  N4y N    34.4805  -16.1599
            31  C1a C    34.4778  -14.7514
            32  Z   Na   31.1891  -19.0918 #+
BOND        34
            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    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1


entry: D02192
name: --- - Saccharin sodium (JP15/USP) - Sucaryl (TN)
formula: C7H4NO3S. 2H2O. Na
activity: Sweetener [non-nutritive]
remark: Therapeutic category: 7149
kcf:
ATOM        15
            1   C8y C    23.3183  -16.8546
            2   C8y C    23.3122  -18.2504
            3   S2x S    24.6380  -18.6925
            4   N2x N    25.4732  -17.5586 #-
            5   C5x C    24.6551  -16.4245
            6   C8x C    20.8945  -18.2550
            7   C8x C    22.1065  -18.9595
            8   C8x C    22.1099  -16.1533
            9   C8x C    20.8261  -16.8553
            10  O5x O    25.0101  -15.0553
            11  O3c O    23.9389  -19.8969
            12  O3c O    25.8487  -19.3824
            13  O0  O    31.7797  -17.6398
            14  Z   Na   27.2300  -17.6400 #+
            15  O0  O    31.7797  -17.6398
BOND        13
            1     1   2 2
            2     6   7 2
            3     7   2 1
            4     1   8 1
            5     8   9 2
            6     9   6 1
            7     2   3 1
            8     5  10 2
            9     3   4 1
            10    3  11 2
            11    4   5 1
            12    3  12 2
            13    5   1 1


entry: D02193
name: --- - Ecothiopate iodide (JP15) - Echothiophate iodide (USP) - Phospholine iodide (TN)
formula: C9H23NO3PS. I
activity: Cholinergic [ophthalmic]
remark: Therapeutic category: 1312
kcf:
ATOM        16
            1   O2b O    27.0988  -16.1378
            2   P1b P    28.3142  -15.4367
            3   S2a S    29.5294  -16.1378
            4   C1b C    30.6980  -15.4367
            5   C1b C    31.9132  -16.1378
            6   N1d N    33.1286  -15.4367 #+
            7   C1a C    34.3438  -16.1378
            8   O3b O    27.0521  -14.7355
            9   C1b C    27.0988  -17.5400
            10  C1a C    25.8836  -18.2412
            11  O2b O    29.4826  -14.7355
            12  C1b C    29.4827  -13.3333
            13  C1a C    30.6980  -12.6322
            14  C1a C    33.1286  -14.0344
            15  C1a C    34.5538  -14.7355
            16  X   I    33.1567  -17.5000 #-
BOND        14
            1     2   8 2
            2     3   4 1
            3     1   9 1
            4     1   2 1
            5     9  10 1
            6     4   5 1
            7     2  11 1
            8    11  12 1
            9     5   6 1
            10   12  13 1
            11    2   3 1
            12    6  14 1
            13    6   7 1
            14    6  15 1


entry: D02194
name: --- - Cilastatin sodium (JP15/USP) - CS
formula: C16H25N2O5S. Na
activity: Enzyme inhibitor
remark: Therapeutic category: 6139
comment: Component of primaxin (TN)
kcf:
ATOM        25
            1   C1z C    18.2995  -12.4428
            2   C1a C    19.7895  -12.4428
            3   C1a C    19.0445  -11.1855
            4   C1y C    17.6010  -13.7001
            5   C1x C    16.8560  -12.4428
            6   C5a C    17.6010  -15.0504
            7   N1b N    16.3904  -15.7489
            8   O5a O    18.8117  -15.7489
            9   C2c C    16.3904  -17.1458
            10  C2b C    17.6010  -17.8442
            11  C6a C    15.2728  -17.8442
            12  C1b C    18.8117  -17.1458
            13  O0  O    14.0622  -17.1458 #-
            14  O6a O    15.2728  -19.2412
            15  C1b C    20.0224  -17.8442
            16  C1b C    21.1865  -17.1458
            17  C1b C    22.3971  -17.8442
            18  S2a S    23.6078  -17.1458
            19  C1b C    24.7719  -17.8442
            20  C1c C    25.9825  -17.1458
            21  C6a C    27.1467  -17.8442
            22  N1a N    25.9825  -15.7489
            23  O6a O    27.1467  -19.2412
            24  O6a O    28.3574  -17.1458
            25  Z   Na   13.7201  -15.1434 #+
BOND        24
            1     5   1 1
            2     1   2 1
            3     1   3 1
            4     4   1 1
            5     4   6 1 #Up
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Up
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    4   5 1


entry: D02195
name: --- - Mupirocin calcium hydrate (JP15) - Mupirocin calcium (USAN) - Bactroban nasal (TN)
formula: 2H2O. (C26H43O9)2. Ca
activity: Antibacterial [topical]
remark: Same as: C13972 Therapeutic category: 6119
kcf:
ATOM        73
            1   Z   Ca   39.3558  -12.0598 #2+
            2   C1y C    15.1930  -13.1786
            3   C1y C    15.1930  -14.5834
            4   C1x C    16.4065  -15.2822
            5   O2x O    17.6201  -14.5834
            6   C1y C    17.6201  -13.1786
            7   C1y C    16.4065  -12.4725
            8   C1y C    12.7715  -14.5905
            9   C1b C    13.9859  -15.2965
            10  O1a O    13.9806  -12.4832
            11  O1a O    16.3931  -11.0675
            12  C1b C    18.8290  -12.4725
            13  C2c C    20.0432  -13.1645
            14  C2b C    21.2576  -12.4656
            15  C7a C    22.4719  -13.1574
            16  O7a O    23.6792  -12.4584
            17  C1b C    24.8934  -13.1503
            18  C1b C    26.1078  -12.4513
            19  C1b C    27.3221  -13.1433
            20  C1b C    28.5363  -12.4444
            21  C1b C    29.7507  -13.1362
            22  C1b C    30.9651  -12.4373
            23  C1b C    32.1793  -13.1291
            24  C1b C    33.3865  -12.4301
            25  C6a C    34.6009  -13.1221
            26  O0  O    35.8153  -12.4161 #-
            27  C1a C    20.0463  -14.5693
            28  O7a O    22.4750  -14.5622
            29  O6a O    34.6070  -14.5270
            30  C1y C    11.5530  -15.2949
            31  C1c C    10.3361  -14.5876
            32  C1c C     9.1177  -15.2920
            33  C1a C     7.9008  -14.5847
            34  O2x O    12.7927  -15.9318
            35  O1a O     9.1160  -16.6970
            36  C1a C    10.3378  -13.1828
            37  O0  O    40.5092  -15.0323
            38  C1y C    15.1930  -13.1786
            39  O1a O    13.9806  -12.4832
            40  C1y C    15.1930  -14.5834
            41  C1b C    13.9859  -15.2965
            42  C1y C    12.7715  -14.5905
            43  O2x O    12.7927  -15.9318
            44  C1y C    11.5530  -15.2949
            45  C1c C    10.3361  -14.5876
            46  C1a C    10.3378  -13.1828
            47  C1c C     9.1177  -15.2920
            48  C1a C     7.9008  -14.5847
            49  O1a O     9.1160  -16.6970
            50  C1x C    16.4065  -15.2822
            51  O2x O    17.6201  -14.5834
            52  C1y C    17.6201  -13.1786
            53  C1y C    16.4065  -12.4725
            54  O1a O    16.3931  -11.0675
            55  C1b C    18.8290  -12.4725
            56  C2c C    20.0432  -13.1645
            57  C2b C    21.2576  -12.4656
            58  C7a C    22.4719  -13.1574
            59  O7a O    23.6792  -12.4584
            60  C1b C    24.8934  -13.1503
            61  C1b C    26.1078  -12.4513
            62  C1b C    27.3221  -13.1433
            63  C1b C    28.5363  -12.4444
            64  C1b C    29.7507  -13.1362
            65  C1b C    30.9651  -12.4373
            66  C1b C    32.1793  -13.1291
            67  C1b C    33.3865  -12.4301
            68  C6a C    34.6009  -13.1221
            69  O0  O    35.8153  -12.4161 #-
            70  O6a O    34.6070  -14.5270
            71  O7a O    22.4750  -14.5622
            72  C1a C    20.0463  -14.5693
            73  O0  O    40.5092  -15.0323
BOND        72
            1    32  33 1
            2     4   5 1
            3     8  34 1 #Up
            4    30  34 1 #Up
            5     5   6 1
            6    32  35 1 #Up
            7     6   7 1
            8    31  36 1 #Down
            9     8   9 1
            10    3   9 1 #Down
            11    2  10 1 #Up
            12    7  11 1 #Up
            13    6  12 1 #Down
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   13  27 1
            29   15  28 2
            30   25  29 2
            31    8  30 1
            32    2   3 1
            33   30  31 1
            34    2   7 1
            35   31  32 1
            36    3   4 1
            37   47  48 1
            38   50  51 1
            39   42  43 1 #Up
            40   44  43 1 #Up
            41   51  52 1
            42   47  49 1 #Up
            43   52  53 1
            44   45  46 1 #Down
            45   42  41 1
            46   40  41 1 #Down
            47   38  39 1 #Up
            48   53  54 1 #Up
            49   52  55 1 #Down
            50   55  56 1
            51   56  57 2
            52   57  58 1
            53   58  59 1
            54   59  60 1
            55   60  61 1
            56   61  62 1
            57   62  63 1
            58   63  64 1
            59   64  65 1
            60   65  66 1
            61   66  67 1
            62   67  68 1
            63   68  69 1
            64   56  72 1
            65   58  71 2
            66   68  70 2
            67   42  44 1
            68   38  40 1
            69   44  45 1
            70   38  53 1
            71   45  47 1
            72   40  50 1


entry: D02196
name: --- - Meticillin sodium (JAN) - Methicillin sodium (USAN) - Staphcillin (TN)
formula: C17H19N2O6S. Na. H2O
activity: Antibacterial
remark: Same as: C13973 Therapeutic category: 6111
comment: penicillinase-resistant penicillin
kcf:
ATOM        28
            1   C1y C     9.7167  -21.8899
            2   C5x C     9.7167  -23.2792
            3   N1y N    11.1060  -23.2792
            4   C1y C    11.1060  -21.8899
            5   C1y C    12.4259  -23.6960
            6   C1z C    13.2596  -22.5845
            7   S2x S    12.4259  -21.4731
            8   C1a C    14.2321  -23.5571
            9   C1a C    14.2321  -21.6120
            10  C6a C    12.9122  -25.0854
            11  O0  O    14.3015  -25.0854 #-
            12  O6a O    12.0786  -26.1969
            13  N1b N     8.5358  -21.1952
            14  C5a C     7.3548  -21.8899
            15  O5x O     8.5358  -23.9739
            16  O5a O     7.3548  -23.2792
            17  C8y C     6.1044  -21.1952
            18  C8y C     6.1044  -19.7952
            19  C8x C     4.8920  -19.0952
            20  C8x C     3.6795  -19.7952
            21  C8x C     3.6795  -21.1952
            22  C8y C     4.8920  -21.8952
            23  O2a O     7.2996  -19.1052
            24  C1a C     7.2996  -17.7052
            25  O2a O     4.8919  -23.3100
            26  C1a C     3.6855  -24.0064
            27  Z   Na   15.8993  -25.1548 #+
            28  O0  O    16.1771  -26.9610
BOND        28
            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 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 1


entry: D02197
name: --- - Vincristine sulfate (JP15/USP) - Oncovin (TN) - VCR
formula: C46H56N4O10. H2SO4
activity: Antineoplastic
remark: Therapeutic category: 4240
kcf:
ATOM        65
            1   S4a S    29.0733  -14.7233
            2   O3c O    29.0733  -13.3233
            3   O3c O    29.0733  -16.1233
            4   O1d O    30.4733  -14.7233
            5   O1d O    27.6733  -14.7233
            6   C1z C    22.8169  -19.7891
            7   C1y C    23.9475  -19.1224
            8   C1y C    22.8227  -21.0939
            9   C8y C    20.5671  -19.7891
            10  C1x C    21.9820  -18.7107
            11  C1z C    25.0900  -19.7834
            12  N1y N    23.9359  -17.8003
            13  C1z C    23.9591  -21.7433
            14  N1y N    21.6862  -21.7433
            15  C8y C    20.5671  -21.0939
            16  C8x C    19.4305  -19.1397
            17  C1x C    22.6430  -17.7950
            18  C1y C    25.0316  -21.0997
            19  C2x C    26.2207  -19.1108
            20  C1b C    26.1859  -20.4155
            21  C1x C    25.0841  -17.1393
            22  C7a C    24.8522  -22.9221
            23  O1a O    23.4663  -23.6453
            24  C4a C    21.0426  -22.8391
            25  C8x C    19.4305  -21.7492
            26  C8y C    18.3230  -19.7834
            27  O7a O    27.5332  -21.9476
            28  C2x C    26.2264  -17.7887
            29  C1a C    27.2991  -19.7777
            30  O7a O    24.8414  -24.1920
            31  C8y C    18.3230  -21.0939
            32  C1z C    15.8281  -17.4039
            33  C7a C    28.8147  -22.0060
            34  C1a C    23.6751  -24.9167
            35  O2a O    17.2097  -21.7317
            36  C8y C    14.7033  -16.6443
            37  C1x C    17.0921  -16.6676
            38  C7a C    15.4686  -18.7029
            39  C1a C    29.4468  -20.8753
            40  O7a O    29.4700  -23.1018
            41  C1a C    16.0965  -21.0822
            42  C8y C    14.7033  -15.2991
            43  N4x N    13.5783  -17.3170
            44  C1y C    17.0921  -15.3803
            45  O7a O    14.0307  -19.1610
            46  O7a O    16.2977  -19.7351
            47  C8y C    12.3896  -15.2991
            48  C1x C    13.9784  -14.1973
            49  C8y C    12.3896  -16.6443
            50  C1x C    15.9557  -14.7657
            51  C1x C    18.1760  -14.5627
            52  C1a C    13.1608  -20.5816
            53  C8x C    11.2473  -14.6324
            54  C1x C    14.7495  -13.2116
            55  C8x C    11.2473  -17.3170
            56  N1y N    15.9557  -13.5247
            57  C1z C    18.2171  -13.4205
            58  C8x C    10.1688  -15.2991
            59  C8x C    10.1688  -16.6443
            60  C1x C    17.0864  -12.7710
            61  C1b C    19.7248  -13.9481
            62  O1a O    19.0579  -12.1273
            63  C1a C    20.7858  -13.3103
            64  O7a O    26.1576  -22.3898
            65  O4a O    19.6700  -22.8285
BOND        72
            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
            8     6  10 1 #Up
            9     7  11 1
            10    7  12 1
            11    8  13 1
            12    8  14 1
            13    9  15 2
            14    9  16 1
            15   10  17 1
            16   11  18 1
            17   11  19 1
            18   11  20 1 #Down
            19   12  21 1
            20   13  22 1 #Down
            21   13  23 1 #Up
            22   14  24 1
            23   15  25 1
            24   16  26 2
            25   18  27 1 #Up
            26   19  28 2
            27   20  29 1
            28   22  30 1
            29   25  31 2
            30   32  26 1 #Down
            31   27  33 1
            32   30  34 1
            33   31  35 1
            34   32  36 1
            35   32  37 1
            36   32  38 1 #Up
            37   33  39 1
            38   33  40 2
            39   35  41 1
            40   36  42 2
            41   36  43 1
            42   37  44 1
            43   38  45 1
            44   38  46 2
            45   42  47 1
            46   42  48 1
            47   43  49 1
            48   44  50 1 #Down
            49   44  51 1
            50   45  52 1
            51   47  53 1
            52   48  54 1
            53   49  55 1
            54   56  50 1 #Down
            55   51  57 1
            56   53  58 2
            57   55  59 2
            58   56  60 1
            59   57  61 1 #Down
            60   57  62 1 #Up
            61   61  63 1
            62   12  17 1
            63   13  18 1
            64   14  15 1
            65   21  28 1
            66   26  31 1
            67   47  49 2
            68   54  56 1
            69   57  60 1
            70   58  59 1
            71   22  64 2
            72   24  65 2


entry: D02198
name: --- - Latamoxef sodium (JP15) - Moxalactam disodium (USAN) - Moxam (TN) - Shiomarin (TN) - LMOX
formula: C20H18N6O9S. 2Na
activity: Anti-infective
remark: Therapeutic category: 6133 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        38
            1   C1z C    24.7759  -17.0281
            2   C1y C    26.1694  -17.0281
            3   C5x C    24.7759  -18.4211
            4   N1b N    23.5123  -16.0522
            5   O2a O    24.7053  -15.4113
            6   N1y N    26.1582  -18.4157
            7   O2x O    27.3748  -16.3462
            8   O5x O    23.7999  -19.4153
            9   C5a C    22.1658  -16.4050
            10  C2y C    27.3630  -19.1154
            11  C1x C    28.5684  -17.0458
            12  C1c C    21.1781  -15.4288
            13  O5a O    21.8013  -17.7513
            14  C2y C    28.5624  -18.4275
            15  C6a C    27.3517  -20.5090
            16  C8y C    19.8375  -15.7816
            17  C6a C    21.5426  -14.0826
            18  C1b C    29.7620  -19.1332
            19  O0  O    26.1399  -21.1968 #-
            20  O6a O    28.5507  -21.2086
            21  C8x C    18.8556  -14.7939
            22  C8x C    19.4847  -17.1281
            23  O0  O    20.5549  -13.0947 #-
            24  O6a O    22.8891  -13.7179
            25  S2a S    30.9789  -18.4451
            26  C8x C    17.5092  -15.1585
            27  C8x C    18.1324  -17.4926
            28  C8y C    32.1784  -19.1450
            29  C8y C    17.1504  -16.5049
            30  N4y N    33.4601  -18.5863
            31  N5x N    32.3254  -20.5324
            32  O1a O    15.8099  -16.8695
            33  N5x N    34.3892  -19.6329
            34  C1a C    33.7601  -17.2280
            35  N5x N    33.6837  -20.8322
            36  C1a C    25.8999  -14.6529
            37  Z   Na   18.2686  -12.8790 #+
            38  Z   Na   23.5182  -21.2084 #+
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   26  29 2
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35    3   6 1
            36   11  14 1
            37   27  29 1
            38   33  35 2
            39    5  36 1


entry: D02199
name: --- - Carfecillin sodium (JAN) - Carbenicillin phenyl sodium (USAN)
formula: C23H21N2O6S. Na
activity: Antibacterial
remark: Same as: C13976 Therapeutic category: 6121
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        33
            1   C1y C    29.6890  -16.2572
            2   C5x C    29.6890  -17.6613
            3   N1y N    31.0932  -17.6613
            4   C1y C    31.0932  -16.2572
            5   C1y C    32.4286  -18.0953
            6   C1z C    33.2538  -16.9593
            7   S2x S    32.4286  -15.8232
            8   C1a C    34.2466  -17.9522
            9   C1a C    34.2466  -15.9664
            10  C6a C    32.8587  -19.4189
            11  O0  O    34.2627  -19.4189 #-
            12  O6a O    32.0307  -20.5583
            13  N1b N    28.4758  -15.5568
            14  C5a C    27.2626  -16.2572
            15  O5x O    28.4758  -18.3617
            16  C1c C    26.0328  -15.5471
            17  C7a C    24.8337  -16.2396
            18  O5a O    27.2625  -17.6516
            19  O7a O    23.6472  -15.5545
            20  O7a O    24.8335  -17.6514
            21  C8y C    22.4543  -16.2433
            22  C8y C    26.0328  -14.1497
            23  C8x C    27.2613  -13.4404
            24  C8x C    27.2612  -12.0395
            25  C8x C    26.0480  -11.3392
            26  C8x C    24.8195  -12.0486
            27  C8x C    24.8196  -13.4494
            28  C8x C    21.2646  -15.5564
            29  C8x C    20.0514  -16.2568
            30  C8x C    20.0514  -17.6576
            31  C8x C    21.2412  -18.3445
            32  C8x C    22.4543  -17.6441
            33  Z   Na   35.8400  -19.4600 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1


entry: D02200
name: --- - Pilocarpine hydrochloride (JP15/USP) - Isopto carpine (TN) - Sanpilo (TN)
formula: C11H16N2O2. HCl
activity: Cholinergic [ophthalmic]
remark: Therapeutic category: 1312 2399
kcf:
ATOM        16
            1   C1y C    22.9454  -19.7221
            2   C1y C    21.4986  -19.7221
            3   C1b C    24.1589  -20.3289
            4   C1x C    23.3654  -18.3687
            5   C7x C    21.0786  -18.3687
            6   C1b C    20.7052  -20.8422
            7   C8y C    25.2323  -19.7221
            8   O7x O    22.2454  -17.5286
            9   O7x O    19.7251  -17.9019
            10  C1a C    19.3051  -20.8422
            11  N4y N    26.6324  -19.7221
            12  C8x C    24.7656  -18.3687
            13  C8x C    27.0525  -18.3687
            14  C1a C    27.4725  -20.8422
            15  N5x N    25.9323  -17.5286
            16  X   Cl   29.8072  -18.8353
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2


entry: D02201
name: --- - Talampicillin hydrochloride (JP15/USAN) - Aseocillin (TN)
formula: C24H23N3O6S. HCl
activity: Antibacterial
remark: Same as: C13978 Therapeutic category: 6131
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        35
            1   C1y C    33.2500  -17.4300
            2   C5x C    33.2500  -18.8300
            3   N1y N    34.6500  -18.8300
            4   C1y C    34.6500  -17.4300
            5   C1y C    35.9800  -19.2500
            6   C1z C    36.8200  -18.1300
            7   S2x S    35.9800  -17.0100
            8   C1a C    37.8000  -19.1100
            9   C1a C    37.8000  -17.1500
            10  C7a C    36.4700  -20.5800
            11  O7a O    37.8700  -20.5800
            12  O7a O    35.6300  -21.7700
            13  N1b N    32.0600  -16.7300
            14  C5a C    30.8700  -17.4300
            15  O5x O    32.0600  -19.5300
            16  O5a O    30.8700  -18.8300
            17  C1c C    29.6100  -16.7300
            18  C8y C    28.4200  -17.4300
            19  N1a N    29.6100  -15.3300
            20  C8x C    27.2300  -16.7300
            21  C8x C    25.9700  -17.4300
            22  C8x C    25.9700  -18.8300
            23  C8x C    27.2300  -19.5300
            24  C8x C    28.4200  -18.8300
            25  C1y C    38.5700  -21.8400
            26  C8y C    39.9700  -21.8400
            27  O7x O    38.1500  -23.1700
            28  C7x C    39.2700  -24.0100
            29  C8y C    40.3900  -23.1700
            30  O7x O    39.2700  -25.4100
            31  C8x C    41.7569  -23.4724
            32  C8x C    42.7023  -22.4398
            33  C8x C    42.2823  -21.1098
            34  C8x C    40.9154  -20.8074
            35  X   Cl   41.7900  -18.2700
BOND        38
            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   11  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2


entry: D02202
name: --- - Lobeline hydrochloride (JAN)
formula: C22H27NO2. HCl
remark: Therapeutic category: 2211
kcf:
ATOM        26
            1   C1y C    18.1538   -9.8935
            2   N1y N    19.3667  -10.5932
            3   C1b C    16.9410  -10.5932
            4   C1x C    18.1538   -8.4940
            5   C1y C    20.5795   -9.8935
            6   C1a C    19.3667  -11.9926
            7   C5a C    15.7281   -9.8935
            8   C1x C    19.3667   -7.7943
            9   C1b C    21.7924  -10.5932
            10  C1x C    20.5795   -8.4940
            11  C8y C    14.5152  -10.5932
            12  O5a O    15.7281   -8.4940
            13  C1c C    23.0052   -9.8935
            14  C8x C    14.5152  -11.9926
            15  C8x C    13.3024   -9.8935
            16  C8y C    24.1714  -10.5932
            17  O1a O    22.9586   -8.4940
            18  C8x C    13.3024  -12.6924
            19  C8x C    12.0895  -10.5932
            20  C8x C    24.1714  -11.9926
            21  C8x C    25.4310   -9.8935
            22  C8x C    12.0895  -11.9926
            23  C8x C    25.3843  -12.6924
            24  C8x C    26.6438  -10.5932
            25  C8x C    26.6438  -11.9926
            26  X   Cl   29.4933  -10.5933
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 2
            24   23  25 2
            25    8  10 1
            26   19  22 2
            27   24  25 1


entry: D02203
name: --- - Hetacillin potassium (JAN/USAN) - Hetacin-K (TN)
formula: C19H22N3O4S. K
activity: Antibacterial
remark: Same as: C13980 Therapeutic category: 6111
comment: semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        28
            1   C1y C    23.0125  -14.8702
            2   C5x C    23.0125  -16.2751
            3   N1y N    24.4173  -16.2751
            4   C1y C    24.4173  -14.8702
            5   C1y C    25.7518  -16.6964
            6   C1z C    26.5945  -15.5725
            7   S2x S    25.7518  -14.4487
            8   C1a C    27.5780  -16.5559
            9   C1a C    27.5780  -14.5892
            10  C6a C    26.2434  -18.0309
            11  O0  O    27.6481  -18.0309 #-
            12  O6a O    25.4005  -19.1546
            13  N1y N    21.8184  -14.1678
            14  C5x C    20.6244  -14.8702
            15  O5x O    21.8184  -16.9774
            16  O5x O    20.6244  -16.2751
            17  C1y C    19.4049  -14.1727
            18  C8y C    18.2126  -14.8679
            19  N1x N    19.4049  -12.7715
            20  C8x C    16.9990  -14.1673
            21  C8x C    15.7857  -14.8679
            22  C8x C    15.7857  -16.2692
            23  C8x C    16.9990  -16.9698
            24  C8x C    18.2126  -16.2692
            25  C1z C    21.8179  -12.7402
            26  C1a C    22.8120  -11.7325
            27  C1a C    21.2729  -11.4600
            28  Z   K    29.2600  -18.0600 #+
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: D02204
name: --- - Hexamethonium bromide (JAN) - Hexamethonium bromide (TN)
formula: C12H30N2. 2Br
remark: Therapeutic category: 2141
kcf:
ATOM        16
            1   C1a C    18.2851  -15.8196
            2   N1d N    19.5003  -16.5207 #+
            3   C1b C    20.7156  -15.8196
            4   C1b C    21.9309  -16.5207
            5   C1b C    23.1461  -15.8196
            6   C1b C    24.3614  -16.5207
            7   C1b C    25.5767  -15.8196
            8   C1b C    26.7919  -16.5207
            9   N1d N    27.9605  -15.8196 #+
            10  C1a C    29.1758  -16.5207
            11  C1a C    18.2851  -17.1751
            12  C1a C    20.7156  -17.2218
            13  C1a C    29.3158  -14.9317
            14  C1a C    26.7452  -15.1185
            15  X   Br   31.5470  -15.9134 #-
            16  X   Br   15.1202  -16.5201 #-
BOND        13
            1     2   3 1
            2     7   8 1
            3     8   9 1
            4     3   4 1
            5     9  10 1
            6     2  11 1
            7     4   5 1
            8     2  12 1
            9     1   2 1
            10    9  13 1
            11    5   6 1
            12    9  14 1
            13    6   7 1


entry: D02205
formula: 2HCl. C19H23NO3. H2O
remark: Therapeutic category: 8114
name:
--- 
- Ethylmorphine hydrochloride (JP15)
- Ethylmorphine hydrochloride dihydrate
- Ethylmorphine hydrochloride (TN)

kcf:
ATOM        26
            1   O0  O    24.3206  -17.1605
            2   C1z C    15.5694  -16.5794
            3   C8y C    15.5694  -15.2554
            4   C1y C    16.7540  -17.2761
            5   C1y C    14.4545  -17.2065
            6   C1x C    16.7540  -15.9523
            7   C8y C    14.4545  -14.6283
            8   C8y C    16.7540  -14.6283
            9   C1y C    17.8689  -16.5794
            10  C2x C    16.7540  -18.5304
            11  O2x O    13.1306  -15.8825
            12  C1y C    14.4545  -18.5304
            13  C1x C    18.9837  -15.9523
            14  C8y C    14.4545  -13.3044
            15  C1x C    17.8689  -15.3251
            16  C8x C    16.7540  -13.3044
            17  N1y N    18.9837  -17.2761
            18  C2x C    15.5694  -19.2272
            19  O1a O    13.3397  -19.2272
            20  C8x C    15.6391  -12.6773
            21  O2a O    13.3397  -12.6773
            22  C1b C    12.1551  -13.3044
            23  C1a C    20.3826  -17.2761
            24  C1a C    10.9853  -12.5702
            25  X   Cl   24.0800  -15.1200
            26  X   Cl   24.0800  -15.1200
BOND        27
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1
            27   22  24 1


entry: D02206
name: --- - Buformin hydrochloride (JAN) - Dibetos-B (TN)
formula: C6H15N5. HCl
remark: Therapeutic category: 3962
kcf:
ATOM        12
            1   N1b N    26.1791  -14.3037
            2   C2c C    24.9663  -15.0034
            3   C1b C    27.3919  -15.0034
            4   N1b N    23.7535  -14.3037
            5   N2a N    24.9663  -16.4028
            6   C1b C    28.6047  -14.3037
            7   C2c C    22.5407  -15.0034
            8   C1b C    29.8175  -15.0034
            9   N1a N    21.3280  -14.3037
            10  N2a N    22.5407  -16.4028
            11  C1a C    31.0303  -14.3037
            12  X   Cl   18.8300  -15.7500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1


entry: D02207
name: --- - Tubocurarine chloride (JP15/USP) - Tubocurarine chloride (TN)
formula: C37H41N2O6. 5H2O. HCl. Cl
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1226
kcf:
ATOM        52
            1   C8y C    21.2345  -17.1489
            2   C8y C    20.5565  -15.9624
            3   C1y C    20.5448  -18.3411
            4   C8y C    22.6021  -17.1546
            5   C8y C    21.2404  -14.7759
            6   O2x O    19.8611  -14.7759
            7   C1x C    19.8434  -19.5218
            8   N2y N    21.2228  -19.5275 #+
            9   C8x C    23.2977  -15.9741
            10  C1x C    23.2860  -18.3470
            11  C8y C    22.6081  -14.7817
            12  O1a O    20.5565  -13.5836
            13  C8y C    18.4817  -14.7817
            14  C8y C    18.4641  -19.5101
            15  C1x C    22.5964  -19.5335
            16  C1a C    20.5331  -20.7140
            17  C1a C    21.9008  -20.7082
            18  O2a O    23.3094  -13.5953
            19  C8x C    17.8038  -16.0558
            20  C8x C    17.7921  -13.6012
            21  C8x C    17.7687  -20.6965
            22  C8x C    17.7978  -18.3177
            23  C1a C    22.6197  -12.3913
            24  C8x C    16.4244  -15.9975
            25  C8x C    16.4127  -13.6070
            26  C8y C    16.3951  -20.7548
            27  C8x C    16.4185  -18.3060
            28  C8y C    15.7405  -14.8051
            29  O2x O    13.6775  -20.7136
            30  C8y C    15.7114  -19.4867
            31  C1x C    14.3612  -14.8110
            32  C8y C    12.9878  -19.5919
            33  O1a O    14.3380  -19.4690
            34  C1y C    13.6775  -16.0209
            35  C8x C    13.6775  -18.3995
            36  C8y C    11.6144  -19.5919
            37  C8y C    12.9878  -17.2073
            38  N1y N    12.9878  -14.8227
            39  C8x C    10.9188  -18.3995
            40  O2a O    10.9188  -20.7841
            41  C8y C    11.6144  -17.2073
            42  C1x C    11.6144  -14.8227
            43  C1a C    13.6775  -13.6303
            44  C1a C    11.6144  -21.9823
            45  C1x C    10.9188  -16.0209
            46  X   Cl   24.1838  -19.5858 #-
            47  X   Cl   28.0873  -15.3892
            48  O0  O    28.6248  -18.4678
            49  O0  O    28.6248  -18.4678
            50  O0  O    28.6248  -18.4678
            51  O0  O    28.6248  -18.4678
            52  O0  O    28.6248  -18.4678
BOND        51
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11    8  15 1
            12    8  16 1
            13    8  17 1
            14   11  18 1
            15   13  19 2
            16   13  20 1
            17   14  21 1
            18   14  22 2
            19   18  23 1
            20   19  24 1
            21   20  25 2
            22   21  26 2
            23   22  27 1
            24   24  28 2
            25   26  29 1
            26   26  30 1
            27   28  31 1
            28   29  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 2
            32   32  36 1
            33   34  37 1
            34   34  38 1
            35   36  39 2
            36   36  40 1
            37   37  41 2
            38   38  42 1
            39   38  43 1
            40   40  44 1
            41   41  45 1
            42    9  11 2
            43   10  15 1
            44   25  28 1
            45   27  30 2
            46   35  37 1
            47   39  41 1
            48   42  45 1
            49    1   2 1
            50    1   3 1
            51    1   4 2


entry: D02208
name: --- - Sultopride hydrochloride (JAN) - Barnetil (TN)
formula: C17H27N2O4S. Cl
remark: Therapeutic category: 1179
kcf:
ATOM        25
            1   S4a S    23.3835  -20.7632
            2   C1b C    22.1863  -20.0612
            3   O3c O    24.0855  -19.5659
            4   O3c O    22.6736  -21.9622
            5   C8y C    24.5982  -21.4688
            6   C8x C    24.5840  -22.8714
            7   C8x C    25.7987  -23.5769
            8   C8x C    25.8072  -20.7657
            9   C8y C    27.0218  -21.4714
            10  C8y C    27.0135  -22.8717
            11  O2a O    28.2185  -23.5802
            12  C5a C    28.2415  -20.7830
            13  N1b N    29.4465  -21.4914
            14  C1b C    30.6319  -23.5949
            15  C1b C    30.6589  -20.8023
            16  C1y C    31.8608  -21.5112
            17  N2y N    31.8499  -22.9159 #+
            18  C1x C    33.1725  -23.3597
            19  C1x C    34.0128  -22.2366
            20  C1x C    33.1977  -21.0966
            21  O5a O    28.1800  -19.3757
            22  C1a C    30.6159  -25.0022
            23  C1a C    22.1931  -18.6538
            24  C1a C    28.2039  -24.9840
            25  X   Cl   36.0467  -20.6609 #-
BOND        25
            1    13  12 1
            2    12   9 1
            3     1   4 2
            4     5   6 2
            5     6   7 1
            6    14  17 1
            7    16  15 1
            8    15  13 1
            9     7  10 2
            10    9   8 2
            11    8   5 1
            12    1   5 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  16 1
            18    1   2 1
            19   12  21 2
            20    1   3 2
            21   14  22 1
            22    9  10 1
            23    2  23 1
            24   10  11 1
            25   11  24 1


entry: D02209
name: --- - Ribostamycin sulfate (JP15) - Vistamycin (TN) - RSM
formula: C17H34N4O10. xH2SO4
remark: Therapeutic category: 6134
kcf:
ATOM        36
            1   C1y C    -1.3997   -0.1235
            2   C1y C    -1.3997   -0.8736
            3   C1y C    -0.7485   -1.2487
            4   C1x C    -0.1012   -0.8736
            5   C1y C    -0.1012   -0.1235
            6   C1y C    -0.7485    0.2515
            7   O2a O    -2.0491    0.2519
            8   C1y C    -2.9962   -0.6918
            9   C1y C    -2.7627    0.0211
            10  O2x O    -3.3712    0.4637
            11  C1y C    -3.9797    0.0211
            12  C1y C    -3.7462   -0.6918
            13  C1b C    -4.6934    0.2519
            14  O1a O    -5.2500   -0.2507
            15  O1a O    -2.5561   -1.2992
            16  O1a O    -4.1865   -1.2991
            17  O1a O    -2.0491   -1.2489
            18  N1a N    -0.7476   -1.9987
            19  N1a N     0.5488    0.2511
            20  O2a O    -0.7476    1.0016
            21  C1y C    -0.0975    1.3758
            22  O2x O     0.5506    0.9998
            23  C1y C     1.2007    1.3740
            24  C1y C     1.2015    2.1241
            25  C1y C     0.5525    2.5000
            26  C1y C    -0.0976    2.1257
            27  C1b C     1.8497    0.9981
            28  N1a N     1.8488    0.2481
            29  O1a O     1.8516    2.4983
            30  O1a O     0.5534    3.2500
            31  N1a N    -0.7470    2.5011
            32  S4a S     5.0138    0.4062
            33  O1d O     5.7640    0.4062
            34  O1d O     4.2637    0.4062
            35  O3c O     5.0101    1.1563
            36  O3c O     5.0101   -0.3440
BOND        37
            1     2   3 1
            2     5  19 1 #Up
            3     3   4 1
            4     6  20 1 #Down
            5     4   5 1
            6    21  20 1 #Down
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12   8 1
            12   21  22 1
            13   22  23 1
            14   23  24 1
            15   24  25 1
            16   25  26 1
            17   26  21 1
            18    5   6 1
            19   23  27 1 #Up
            20   11  13 1 #Up
            21   27  28 1
            22    6   1 1
            23   24  29 1 #Down
            24   13  14 1
            25   25  30 1 #Up
            26    9   7 1 #Up
            27   26  31 1 #Down
            28    8  15 1 #Down
            29    1   7 1 #Up
            30   12  16 1 #Down
            31    2  17 1 #Down
            32    1   2 1
            33    3  18 1 #Up
            34   32  33 1
            35   32  34 1
            36   32  35 2
            37   32  36 2


entry: D02210
name: --- - Sulfobromophthalein sodium (JP15)
formula: C20H8Br4O10S2. 2Na
remark: Therapeutic category: 7224
kcf:
ATOM        38
            1   C8y C    26.7267  -17.6045
            2   C8x C    27.4760  -16.4597
            3   C8x C    27.4085  -18.8814
            4   C8x C    28.8881  -16.4374
            5   C8y C    28.7949  -18.9018
            6   C8y C    29.5412  -17.7620
            7   O1a O    30.9359  -17.7724
            8   S4a S    29.4401  -20.1864
            9   O0  O    30.0947  -21.4104 #-
            10  O3c O    28.2021  -20.8384
            11  O3c O    30.6604  -19.5141
            12  C1z C    25.3313  -17.5426
            13  C8y C    25.3667  -16.1491
            14  C8x C    26.5817  -15.4278
            15  C8x C    24.0798  -15.4689
            16  C8y C    26.5693  -14.0193
            17  C8x C    24.1149  -14.0596
            18  C8y C    25.3272  -13.3335
            19  O1a O    25.3494  -11.9376
            20  S4a S    27.7685  -13.3044
            21  O0  O    28.9672  -12.5771 #-
            22  O3c O    28.4907  -14.4982
            23  O3c O    27.0559  -12.1030
            24  C7x C    25.3248  -19.8166
            25  O7x O    26.1535  -18.6868
            26  C8y C    23.9951  -19.3758
            27  C8y C    24.0057  -17.9789
            28  C8y C    22.8046  -17.2705
            29  C8y C    21.5930  -17.9588
            30  C8y C    21.5534  -19.3524
            31  C8y C    22.8242  -20.0608
            32  O7x O    25.7560  -21.1499
            33  X   Br   22.8096  -21.4567
            34  X   Br   20.3602  -20.0374
            35  X   Br   20.3907  -17.2496
            36  X   Br   22.8159  -15.8745
            37  Z   Na   32.1709  -21.5013 #+
            38  Z   Na   30.9090  -12.6179 #+
BOND        39
            1    16  18 2
            2     8   9 1
            3    18  19 1
            4     1   2 2
            5    16  20 1
            6     8  10 2
            7    20  21 1
            8     1   3 1
            9    20  22 2
            10    8  11 2
            11   20  23 2
            12   13  12 1
            13    2   4 1
            14    1  12 1
            15    3   5 2
            16    6   7 1
            17    4   6 2
            18    5   8 1
            19    5   6 1
            20   17  18 1
            21   24  25 1
            22   25  12 1
            23   12  27 1
            24   26  24 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  30 1
            29   30  31 2
            30   31  26 1
            31   24  32 2
            32   13  14 2
            33   31  33 1
            34   13  15 1
            35   30  34 1
            36   14  16 1
            37   29  35 1
            38   15  17 2
            39   28  36 1


entry: D02211
name: --- - Dihydroergotamine mesilate (JP15) - Dihydroergotamine mesylate (USP) - Migranal (TN)
formula: C33H37N5O5. CH4SO3
activity: Anti-adrenergic
remark: Therapeutic category: 2160
kcf:
ATOM        48
            1   C1z C    21.8848  -14.3760
            2   N1y N    21.8849  -15.6808
            3   C1y C    23.0033  -13.6769
            4   O2x O    20.7198  -13.6769
            5   O1a O    21.8382  -13.0246
            6   C1y C    23.0033  -16.3333
            7   C5x C    19.5548  -15.6808
            8   N1y N    24.1684  -14.3760
            9   C1x C    23.0033  -12.3721
            10  C1z C    19.5548  -14.3760
            11  C5x C    24.1684  -15.6808
            12  C1b C    23.0033  -17.6847
            13  O5x O    18.6227  -16.6129
            14  C1x C    25.2868  -13.7235
            15  C1x C    25.2868  -12.3721
            16  N1b N    17.8771  -13.6304
            17  C1a C    19.5548  -12.9313
            18  O5x O    25.2868  -16.3799
            19  C8y C    24.1218  -18.3372
            20  C5a C    16.3859  -14.3294
            21  C8x C    24.1218  -19.6420
            22  C8x C    25.2868  -17.6847
            23  C1y C    16.3859  -15.6808
            24  O5a O    15.2207  -13.6769
            25  C8x C    25.2402  -20.2944
            26  C8x C    26.4052  -18.3372
            27  C1x C    15.2207  -16.3333
            28  C1x C    17.5509  -16.3333
            29  C8x C    26.4052  -19.6420
            30  C1y C    15.2207  -17.6381
            31  N1y N    17.5509  -17.6381
            32  C8y C    14.1023  -18.2906
            33  C1y C    16.3859  -18.3372
            34  C1a C    18.6693  -18.3372
            35  C8y C    14.1023  -19.6420
            36  C8x C    12.9373  -17.6381
            37  C1x C    16.3859  -19.6420
            38  C8y C    15.2207  -20.2944
            39  C8y C    12.9373  -20.2944
            40  C8x C    11.8189  -18.2906
            41  C8x C    15.2207  -21.5993
            42  N4x N    12.9373  -21.5993
            43  C8x C    11.8189  -19.6420
            44  S4a S    30.3778  -16.8923
            45  C1a C    28.9779  -16.8923
            46  O1d O    31.7777  -16.8923
            47  O3c O    30.3778  -15.4924
            48  O3c O    30.3778  -18.2923
BOND        54
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1
            51   44  45 1
            52   44  46 1
            53   44  47 2
            54   44  48 2


entry: D02212
name: --- - Ipratropium bromide (JP15/USAN) - Atrovent (TN)
formula: C20H30NO3. Br. H2O
activity: Bronchodilator
remark: Therapeutic category: 2259
kcf:
ATOM        26
            1   C1x C    17.3042  -17.3377
            2   C1x C    16.6497  -18.4597
            3   C1y C    18.2392  -17.0104
            4   C1y C    17.9587  -17.9454
            5   N2y N    17.2575  -15.9819 #+
            6   C1x C    19.7354  -17.0104
            7   C1x C    19.6886  -17.9454
            8   C1y C    20.9976  -18.5532
            9   O7a O    22.0729  -19.3479
            10  C1c C    16.0420  -15.2807
            11  C1a C    14.8265  -15.9819
            12  C1a C    16.0420  -13.8781
            13  C7a C    23.3819  -19.3479
            14  O7a O    24.0364  -20.4700
            15  C1c C    24.0364  -18.1792
            16  C8y C    25.2987  -18.1792
            17  C1b C    23.3819  -17.0572
            18  O1a O    23.9896  -15.9352
            19  C8x C    25.9532  -19.3012
            20  C8x C    27.2622  -19.3012
            21  C8x C    27.9167  -18.1792
            22  C8x C    27.2622  -17.0572
            23  C8x C    25.9532  -17.0572
            24  C1a C    17.2575  -14.5819
            25  X   Br   18.2467  -13.0900 #-
            26  O0  O    31.3601  -17.9433
BOND        26
            1    10  11 1
            2     3   6 1
            3    10  12 1
            4     4   7 1
            5     9  13 1
            6     6   8 1
            7    13  14 2
            8     8   9 1 #Down
            9    13  15 1
            10    4   5 1
            11   15  16 1
            12    7   8 1
            13   15  17 1
            14    1   2 1
            15   17  18 1
            16    1   3 1
            17    2   4 1
            18    3   5 1
            19   16  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  16 1
            25    5  10 1
            26    5  24 1


entry: D02213
name: --- - Metoclopramide hydrochloride (JAN) - Primperan (TN) - Reglan (TN)
formula: C14H22ClN3O2. 2HCl. H2O
remark: Therapeutic category: 2399
kcf:
ATOM        23
            1   C8y C     0.8969  -13.3509
            2   C8y C     0.8969  -12.5198
            3   C8x C     0.1865  -13.7612
            4   C5a C     1.6176  -13.7612
            5   C8x C     0.1865  -12.1026
            6   O2a O     1.6176  -12.1026
            7   C8y C    -0.5342  -13.3509
            8   N1b N     2.3348  -13.3474
            9   O5a O     1.6176  -14.5922
            10  C8y C    -0.5342  -12.5198
            11  C1a C     2.3348  -12.5198
            12  X   Cl   -1.2514  -13.7612
            13  C1b C     3.0555  -13.7612
            14  N1a N    -1.2514  -12.1026
            15  C1b C     3.7727  -13.3474
            16  N1c N     4.4934  -13.7578
            17  C1b C     5.2107  -13.3474
            18  C1b C     4.4934  -14.5888
            19  C1a C     5.9245  -13.7578
            20  C1a C     5.2107  -15.0060
            21  O0  O    10.6427  -13.2523
            22  X   Cl    8.6065  -13.2639
            23  X   Cl    8.6065  -13.2639
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     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2


entry: D02214
name: --- - Epirubicin hydrochloride (JP15/USAN) - Ellence (TN) - EPI
formula: C27H29NO11. HCl
activity: Antineoplastic
remark: Therapeutic category: 4235
kcf:
ATOM        40
            1   C8x C     8.6100   -4.6900
            2   C8x C     8.6100   -6.0900
            3   C8y C     9.8000   -6.7900
            4   C8y C    11.0600   -6.0900
            5   C8y C    11.0600   -4.6900
            6   C8x C     9.8000   -3.9900
            7   C5x C    12.2500   -6.7900
            8   C8y C    13.4400   -6.0900
            9   C8y C    13.4400   -4.6900
            10  C5x C    12.2500   -3.9900
            11  C8y C    14.7000   -6.7900
            12  C8y C    15.8900   -6.0900
            13  C8y C    15.8900   -4.6900
            14  C8y C    14.7000   -3.9900
            15  C1y C    17.0800   -6.7900
            16  C1x C    18.3400   -6.0900
            17  C1z C    18.3400   -4.6900
            18  C1x C    17.0800   -3.9900
            19  O2a O     9.8000   -8.1900
            20  C1a C     8.6100   -8.8900
            21  O5x O    12.2500   -8.1900
            22  O5x O    12.2500   -2.5900
            23  O1a O    14.7000   -2.5900
            24  O1a O    14.7000   -8.1900
            25  O2a O    17.0800   -8.1900
            26  C1y C    18.2700   -8.8900
            27  C5a C    19.5300   -3.9900
            28  C1b C    20.7200   -4.6900
            29  O1a O    21.9100   -3.9900
            30  O5a O    19.5300   -2.5900
            31  O1a O    19.5300   -5.3900
            32  C1x C    18.2700  -10.2900
            33  C1y C    19.5300  -10.9900
            34  C1y C    20.7200  -10.2900
            35  C1y C    20.7200   -8.8900
            36  O2x O    19.5300   -8.1900
            37  N1a N    19.5472  -12.3899
            38  C1a C    21.9353   -8.1949
            39  O1a O    21.9353  -10.9851
            40  X   Cl   13.6500  -10.7800
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down


entry: D02216
name: --- - Ciprofloxacin hydrochloride (JAN/USP) - Ciloxan (TN) - CPFX
formula: C17H18FN3O3. HCl. H2O
activity: Antibacterial
remark: Same as: C13993 Therapeutic category: 6241
kcf:
ATOM        26
            1   C8y C    21.5369  -16.2638
            2   N4y N    22.7985  -16.9648
            3   C8y C    21.5369  -14.8622
            4   C8x C    20.3688  -16.9648
            5   C1y C    22.7984  -18.3665
            6   C8x C    23.9665  -16.2171
            7   C8y C    22.7518  -14.1613
            8   C8x C    20.3221  -14.1613
            9   C8y C    19.1539  -16.2638
            10  C1x C    23.4993  -19.5812
            11  C1x C    22.0975  -19.5812
            12  C8y C    23.9665  -14.8622
            13  O5x O    22.7518  -12.7596
            14  C8y C    19.1539  -14.8622
            15  C6a C    25.1813  -14.1613
            16  X   F    17.8924  -14.1613
            17  O6a O    26.3962  -14.8622
            18  O6a O    25.1813  -12.7596
            19  N1y N    17.9391  -17.0115
            20  C1x C    16.7243  -16.3106
            21  C1x C    15.5094  -17.0115
            22  N1x N    15.5094  -18.4132
            23  C1x C    16.7243  -19.1140
            24  C1x C    17.9391  -18.3665
            25  X   Cl   30.1710  -15.3771
            26  O0  O    33.2977  -15.4005
BOND        27
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  19 1
            26    2   5 1
            27    2   6 1


entry: D02217
name: --- - Raloxifene hydrochloride (JAN/USAN) - Evista (TN) - LY 156758
formula: C28H27NO4S. HCl
activity: Anti-estrogen
remark: Therapeutic category: 3999
kcf:
ATOM        35
            1   C8y C    31.1160  -15.4892
            2   C8y C    31.9379  -14.3584
            3   C8y C    29.7811  -15.0579
            4   C5a C    31.1801  -16.8882
            5   C8y C    33.3369  -14.3584
            6   S2x S    31.1160  -13.2219
            7   C8y C    29.7811  -13.6532
            8   C8x C    28.5744  -15.7633
            9   C8y C    29.9561  -17.5818
            10  O5a O    32.3810  -17.5994
            11  C8x C    34.0364  -15.6350
            12  C8x C    34.0364  -13.1402
            13  C8x C    28.5744  -12.9595
            14  C8x C    27.3563  -15.0579
            15  C8x C    28.7554  -16.8649
            16  C8x C    29.9561  -18.9807
            17  C8x C    35.4411  -15.6059
            18  C8x C    35.4352  -13.1402
            19  C8y C    27.3563  -13.6532
            20  C8x C    27.4906  -17.5645
            21  C8x C    28.7377  -19.6686
            22  C8y C    36.1347  -14.3526
            23  O1a O    26.1381  -12.9595
            24  C8y C    27.5254  -18.9634
            25  O1a O    37.5394  -14.3526
            26  O2a O    26.3013  -19.6396
            27  C1b C    25.1005  -18.9401
            28  C1b C    23.8822  -19.6219
            29  N1y N    22.7283  -18.9166
            30  C1x C    22.7633  -17.5177
            31  C1x C    21.4691  -19.5986
            32  C1x C    21.4924  -16.8065
            33  C1x C    20.2625  -18.8992
            34  C1x C    20.2041  -17.5002
            35  X   Cl   37.4174  -19.0112
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 2
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34    6   7 1
            35   14  19 2
            36   18  22 1
            37   21  24 1
            38   33  34 1


entry: D02218
name: --- - Papaverine hydrochloride (JP15/USP) - Pavabid (TN)
formula: C20H21NO4. HCl
activity: Relaxant [smooth muscle]
remark: Therapeutic category: 1243 1329 2229
comment: Component of Stomin A (TN), Asthpyllin (TN)
kcf:
ATOM        26
            1   C8y C    22.7751  -18.0380
            2   C8y C    22.7751  -16.6387
            3   C8y C    23.9414  -18.7377
            4   C8x C    21.5624  -18.7377
            5   C8x C    21.5624  -15.9389
            6   C8x C    23.9880  -15.9389
            7   C1b C    23.9414  -20.1371
            8   N5x N    25.2008  -18.0380
            9   C8y C    20.3496  -18.0380
            10  C8y C    20.3496  -16.6387
            11  C8x C    25.2008  -16.6387
            12  C8y C    25.1541  -20.8368
            13  O2a O    19.1368  -18.7377
            14  O2a O    19.1368  -15.9389
            15  C8x C    26.3670  -20.1371
            16  C8x C    25.1541  -22.2363
            17  C1a C    17.9240  -18.0380
            18  C1a C    17.9240  -16.6387
            19  C8y C    27.5797  -20.8368
            20  C8x C    26.3669  -22.9359
            21  C8y C    27.5797  -22.2363
            22  O2a O    28.7926  -20.0905
            23  O2a O    28.7926  -22.8893
            24  C1a C    30.0064  -20.7468
            25  C1a C    29.9669  -22.1638
            26  X   Cl   34.1144  -21.4905
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   20  21 2
            26   22  24 1
            27   23  25 1


entry: D02219
name: --- - Terbinafine hydrochloride (JAN) - Lamisil AT (TN)
formula: C21H25N. HCl
activity: Antifungal
remark: Therapeutic category: 2659 6290
kcf:
ATOM        23
            1   C8y C    26.5046  -14.1659
            2   C8y C    27.7261  -14.8847
            3   C8y C    26.5337  -12.7633
            4   C8x C    25.2830  -14.8730
            5   C8x C    28.9475  -14.1717
            6   C1b C    27.7261  -16.2873
            7   C8x C    27.7261  -12.0502
            8   C8x C    25.2830  -12.0502
            9   C8x C    24.0558  -14.1659
            10  C8x C    28.9533  -12.7691
            11  N1c N    26.4988  -16.9887
            12  C8x C    24.0558  -12.7633
            13  C1b C    26.4988  -18.3914
            14  C1a C    25.2773  -16.2873
            15  C2b C    25.2773  -19.0985
            16  C2b C    25.2773  -20.5012
            17  C3b C    24.0558  -21.2025
            18  C3b C    22.8401  -21.8922
            19  C1d C    21.6302  -22.5935
            20  C1a C    21.9752  -23.8851
            21  C1a C    20.4732  -21.9273
            22  C1a C    20.6778  -23.5402
            23  X   Cl   28.7494  -20.6119
BOND        23
            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 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 3
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22    7  10 2
            23    9  12 1


entry: D02220
name: --- - Dibucaine hydrochloride (JP15/USP) - Nupercaine hydrochloride (TN) - Percamin (TN)
formula: C20H29N3O2. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1213
comment:
Component of Borraginol N (TN), Neo-percamin S (TN), Neoarsen black (TN), Neo vitacain (TN), Periodon (TN), Proctosedyl (TN), Prones-pasta aroma (TN)

kcf:
ATOM        26
            1   C8x C    22.7901  -15.3180
            2   C8x C    22.7901  -16.7282
            3   C8x C    24.0113  -17.4333
            4   C8y C    25.2326  -16.7282
            5   C8y C    25.2326  -15.3180
            6   C8x C    24.0113  -14.6130
            7   N5x N    26.4538  -17.4333
            8   C8y C    27.6750  -16.7282
            9   C8x C    27.6750  -15.3180
            10  C8y C    26.4538  -14.6130
            11  O2a O    28.8813  -17.4247
            12  C5a C    26.4538  -13.2028
            13  N1b N    27.6772  -12.4965
            14  C1b C    28.8823  -13.1925
            15  C1b C    30.0778  -12.5023
            16  N1c N    31.2779  -13.1955
            17  O5a O    25.2347  -12.4989
            18  C1b C    32.4759  -12.5039
            19  C1b C    31.2779  -14.6127
            20  C1a C    32.4790  -15.3064
            21  C1a C    33.6748  -13.1962
            22  C1b C    30.0783  -16.7337
            23  C1b C    31.2777  -17.4263
            24  C1b C    32.4759  -16.7345
            25  C1a C    33.6747  -17.4267
            26  X   Cl   36.8900  -15.3300
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    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1


entry: D02221
name: --- - Mezlocillin sodium (JAN) - Mezlocillin sodium monohydrate - Mezlin (TN)
formula: C21H24N5O8S2. Na. H2O
remark: Therapeutic category: 6131
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        38
            1   C1y C    30.0320  -16.2761
            2   C5x C    30.0320  -17.6725
            3   N1y N    31.4284  -17.6725
            4   C1y C    31.4284  -16.2761
            5   C1y C    32.7551  -18.0914
            6   C1z C    33.5928  -16.9744
            7   S2x S    32.7551  -15.8573
            8   C1a C    34.5703  -17.9518
            9   C1a C    34.5703  -15.9968
            10  C6a C    33.2438  -19.4878
            11  O0  O    34.6400  -19.4878 #-
            12  O6a O    32.4060  -20.6049
            13  N1b N    28.8451  -15.5780
            14  C5a C    27.6582  -16.2761
            15  O5x O    28.8451  -18.3707
            16  O5a O    27.6582  -17.6725
            17  C1c C    26.4015  -15.5780
            18  C8y C    26.4015  -14.1815
            19  C8x C    27.6582  -13.4834
            20  C8x C    27.6582  -12.0870
            21  C8x C    26.4015  -11.3887
            22  C8x C    25.2145  -12.0870
            23  C8x C    25.2145  -13.4834
            24  N1b N    25.2145  -16.2761
            25  C5a C    24.0276  -15.5780
            26  N1y N    22.7709  -16.2761
            27  O5a O    24.0276  -14.1815
            28  C5x C    21.6322  -15.4578
            29  N1y N    20.4957  -16.2908
            30  C1x C    20.9367  -17.6291
            31  C1x C    22.3457  -17.6232
            32  O5x O    21.6257  -14.0653
            33  S4a S    19.2833  -15.5908
            34  C1a C    18.0708  -14.8908
            35  O3c O    19.9662  -14.4071
            36  O3c O    18.5671  -16.8322
            37  Z   Na   36.1904  -19.4602 #+
            38  O0  O    35.9800  -21.1400
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2


entry: D02222
name: --- - Meropenem trihydrate (JP15) - Meropenem (USP) - Merrem (TN) - MEPM
formula: C17H25N3O5S. 3H2O
activity: Antibacterial
remark: Therapeutic category: 6139 7290
kcf:
ATOM        29
            1   N1y N    20.7049  -19.3909
            2   C1y C    20.7049  -17.9910
            3   C2y C    22.0581  -19.8109
            4   C5x C    19.3050  -19.3909
            5   C1y C    19.3050  -17.9910
            6   C1y C    22.0115  -17.5710
            7   C2y C    22.8514  -18.6910
            8   C6a C    22.4781  -21.1641
            9   O5x O    18.3250  -20.3709
            10  C1c C    18.0917  -17.2911
            11  C1a C    22.3848  -16.2177
            12  S2a S    24.2513  -18.6910
            13  O6a O    23.8313  -21.4440
            14  O6a O    21.4517  -22.1907
            15  C1a C    16.8318  -17.9910
            16  O1a O    18.0451  -15.8910
            17  C1y C    25.4646  -19.3909
            18  C1x C    26.6311  -18.6443
            19  C1x C    25.8378  -20.7907
            20  C1y C    27.7044  -19.4842
            21  N1x N    27.1911  -20.7908
            22  C5a C    28.9177  -18.7843
            23  N1c N    30.1309  -19.4842
            24  O5a O    28.9177  -17.3844
            25  C1a C    31.3442  -18.7843
            26  C1a C    30.1309  -20.8841
            27  O0  O    35.6300  -19.3200
            28  O0  O    35.6300  -19.3200
            29  O0  O    35.6300  -19.3200
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1 #Up
            16   17  12 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1 #Up
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26    4   5 1
            27    6   7 1
            28   20  21 1


entry: D02223
name: --- - Sulbactam sodium (JP15/USP) - SBT
formula: C8H10NO5S. Na
activity: Inhibitor [beta-lactamase]; Synergist [penicilline/cephalosporin]
remark: Same as: C14001 Therapeutic category: 6139
comment: Component of Unasyn (TN)
kcf:
ATOM        16
            1   C1x C    24.3502  -14.6993
            2   C5x C    24.3502  -16.1001
            3   N1y N    25.7512  -16.1001
            4   C1y C    25.7512  -14.6993
            5   C1y C    27.0833  -16.5330
            6   C1z C    27.9067  -15.3997
            7   S2x S    27.0833  -14.2664
            8   C1a C    28.8971  -16.3902
            9   C1a C    28.8971  -14.4092
            10  C6a C    27.5123  -17.8534
            11  O0  O    28.9132  -17.8534 #-
            12  O6a O    26.6865  -18.9901
            13  O3c O    26.7215  -12.9161
            14  O3c O    28.0719  -13.2779
            15  O5x O    23.1378  -16.8001
            16  Z   Na   30.8265  -17.9709 #+
BOND        16
            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    7  13 2
            15    7  14 2
            16    2  15 2


entry: D02227
name: --- - Pentazocine hydrochloride (JAN/USP) - Talacen (TN) - Sosegon (TN)
formula: C19H27NO. HCl
activity: Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        22
            1   C1z C    20.2064  -20.2195
            2   C8y C    20.2122  -18.8828
            3   C1y C    21.3677  -20.8907
            4   C1x C    21.1636  -19.2682
            5   C1a C    19.0447  -20.8847
            6   C8y C    21.3794  -18.2174
            7   C8x C    19.0611  -18.2057
            8   C1y C    22.5294  -20.2312
            9   C1a C    21.3677  -22.2272
            10  C1x C    23.6676  -19.2623
            11  C1x C    22.5352  -18.8945
            12  C8x C    21.3211  -16.8868
            13  C8y C    19.0728  -16.8692
            14  N1y N    23.6852  -20.9081
            15  C8x C    20.2414  -16.2096
            16  O1a O    17.9171  -16.2031
            17  C1b C    24.8288  -20.2442
            18  C2b C    25.9784  -20.9072
            19  C2c C    27.1281  -20.2442
            20  C1a C    28.2818  -20.9057
            21  C1a C    27.1333  -18.9112
            22  X   Cl   31.2117  -19.7012
BOND        23
            1     7  13 2
            2     8  14 1 #Up
            3    12  15 2
            4     8  11 1
            5    10  14 1
            6    13  15 1
            7    13  16 1
            8     1   2 1
            9     1   3 1
            10    1   4 1 #Up
            11    1   5 1
            12    2   6 2
            13    2   7 1
            14    3   8 1
            15   14  17 1
            16    3   9 1 #Down
            17   17  18 1
            18    4  10 1
            19   18  19 2
            20    6  11 1
            21   19  20 1
            22    6  12 1
            23   19  21 1


entry: D02228
name: --- - Cefotetan sodium (JAN) - Cefotetan disodium (USP) - Cefotan (TN) - CTT
formula: C17H15N7O8S4. 2Na
activity: Antibacterial
remark: Same as: C14007 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        38
            1   C1y C    28.1355  -16.1360
            2   N1y N    28.1355  -17.5059
            3   C2y C    29.3219  -18.1907
            4   C2y C    30.5083  -17.5059
            5   C1x C    30.5083  -16.1360
            6   S2x S    29.3219  -15.4510
            7   C1z C    26.7655  -16.1360
            8   C5x C    26.7655  -17.5059
            9   N1b N    25.5793  -15.4510
            10  C5a C    24.3929  -16.1360
            11  O5a O    24.3929  -17.5059
            12  O5x O    25.5793  -18.1907
            13  C1y C    23.2066  -15.4510
            14  C1b C    31.7127  -18.2017
            15  C6a C    29.3219  -19.5605
            16  O6a O    28.1190  -20.2551
            17  O0  O    30.4916  -20.2358 #-
            18  S2a S    32.9038  -17.5141
            19  C8y C    34.0899  -18.1992
            20  N5x N    34.5552  -19.4865
            21  N5x N    35.9254  -19.4447
            22  N5x N    36.3095  -18.1289
            23  N4y N    35.1764  -17.3573
            24  O2a O    26.7655  -13.9436
            25  C1a C    27.9493  -13.2601
            26  C1a C    35.1764  -15.9622
            27  S2x S    22.8474  -14.1101
            28  C2y C    21.5065  -14.4693
            29  S2x S    21.8657  -15.8102
            30  C2c C    20.2771  -13.7590
            31  C5a C    19.0656  -14.4579
            32  C6a C    20.2777  -12.3790
            33  N1a N    17.8878  -13.7775
            34  O5a O    19.0647  -15.8762
            35  O0  O    21.4976  -11.6755 #-
            36  O6a O    19.0743  -11.6836
            37  Z   Na   22.9600  -11.6900 #+
            38  Z   Na   31.9900  -20.2300 #+
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    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2


entry: D02229
name: --- - Sildenafil citrate (JAN/USAN) - Caverta (TN) - Viagra (TN)
formula: C22H30N6O4S. C6H8O7
activity: Impotence therapy
remark: Therapeutic category: 2590
kcf:
ATOM        46
            1   C8y C    19.6408  -17.9141
            2   C8y C    20.8539  -17.2084
            3   C8y C    19.6408  -19.3198
            4   C8x C    18.4275  -17.2200
            5   N5x N    22.0613  -17.9083
            6   N4x N    20.8423  -15.8085
            7   C8x C    18.4275  -20.0196
            8   O2a O    20.8423  -20.0139
            9   C8y C    17.2201  -17.9141
            10  C8y C    23.2804  -17.2141
            11  C8y C    22.0613  -15.1086
            12  C8x C    17.2144  -19.3139
            13  C1b C    22.0496  -19.3139
            14  S4a S    16.0128  -17.2141
            15  C8y C    23.3444  -15.8143
            16  C8y C    24.6102  -17.6399
            17  O5x O    22.0613  -13.7030
            18  C1a C    23.2511  -20.0139
            19  N1y N    14.8055  -17.9083
            20  O3c O    17.0043  -16.2168
            21  O3c O    15.0096  -16.2168
            22  N4y N    24.6044  -15.3711
            23  N5x N    25.4385  -16.5025
            24  C1b C    25.0359  -18.9640
            25  C1x C    14.8055  -19.3082
            26  C1x C    13.5923  -17.2025
            27  C1a C    25.0419  -14.0353
            28  C1b C    26.3950  -19.2498
            29  C1x C    13.5923  -20.0081
            30  C1x C    12.3792  -17.9083
            31  C1a C    26.8265  -20.5797
            32  N1y N    12.3792  -19.3082
            33  C1a C    11.1718  -20.0139
            34  C1d C    31.4778  -17.1503
            35  C1b C    30.2633  -17.8509
            36  C1b C    32.6923  -17.8509
            37  C6a C    32.1785  -15.9358
            38  O1a O    30.7771  -15.9358
            39  C6a C    29.0489  -17.1970
            40  C6a C    32.6923  -19.2523
            41  O6a O    31.4778  -14.7213
            42  O6a O    33.5798  -15.9358
            43  O6a O    27.8344  -17.8976
            44  O6a O    29.0489  -15.7957
            45  O6a O    33.9067  -19.9529
            46  O6a O    31.4778  -19.9529
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 1
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   34  35 1
            38   34  36 1
            39   34  37 1
            40   34  38 1
            41   35  39 1
            42   36  40 1
            43   37  41 1
            44   37  42 2
            45   39  43 1
            46   39  44 2
            47   40  45 1
            48   40  46 2


entry: D02230
name: --- - Gramicidin S hydrochloride (JAN) - Gramicidin S dihydrochloride
formula: C60H92N12O10. 2HCl
remark: Therapeutic category: 2639
kcf:
ATOM        84
            1   C1y C    37.2598  -23.2391
            2   C1x C    38.2341  -24.2123
            3   C1x C    39.4607  -23.5865
            4   C1x C    39.2443  -22.2266
            5   N1y N    37.8842  -22.0119
            6   C1y C    22.8907  -19.1440
            7   C1x C    21.9097  -18.1640
            8   C1x C    20.6744  -18.7944
            9   C1x C    20.8922  -20.1639
            10  N1y N    22.2620  -20.3800
            11  C5x C    22.9011  -21.8788
            12  O5x O    24.0969  -21.1824
            13  N1x N    25.2844  -19.1368
            14  C1y C    26.4795  -18.4379
            15  C1c C    26.4724  -16.7080
            16  C1a C    25.2705  -16.0162
            17  C1a C    27.6676  -16.0091
            18  C5x C    27.6746  -19.1298
            19  O5x O    27.6186  -20.2760
            20  N1x N    28.8698  -18.4309
            21  C1y C    30.0649  -19.1228
            22  C1b C    30.0578  -17.7390
            23  C1b C    28.8559  -17.0472
            24  C5x C    31.2599  -18.4241
            25  O5x O    31.3229  -17.0402
            26  N1x N    32.4551  -19.1159
            27  C1y C    33.6501  -18.4170
            28  C5x C    34.8452  -19.1088
            29  O5x O    34.8562  -20.4927
            30  N1x N    36.0402  -18.4099
            31  C5x C    24.0821  -18.4518
            32  O5x O    24.0744  -17.0680
            33  C1b C    28.8541  -15.6633
            34  N1a N    30.0516  -14.9700
            35  C1y C    37.2425  -19.0951
            36  C1b C    38.4370  -18.3965
            37  C1b C    33.6470  -17.0332
            38  C1c C    34.8439  -15.9927
            39  C1a C    34.8408  -14.6090
            40  C1a C    36.0438  -16.6819
            41  C8y C    38.4293  -17.0128
            42  C8x C    39.6504  -16.3200
            43  C8x C    39.6188  -14.9363
            44  C8x C    38.4165  -14.2510
            45  C8x C    37.2221  -14.9497
            46  C8x C    37.2298  -16.3334
            47  N1x N    34.8644  -23.2425
            48  C1y C    33.6682  -23.9394
            49  C1c C    33.6727  -25.6692
            50  C1a C    34.8733  -26.3633
            51  C1a C    32.4764  -26.3660
            52  C5x C    32.4744  -23.2452
            53  O5x O    32.5087  -22.0990
            54  N1x N    31.2781  -23.9420
            55  C1y C    30.0841  -23.2480
            56  C1b C    30.0887  -24.6318
            57  C1b C    31.2895  -25.3258
            58  C5x C    28.8879  -23.9446
            59  O5x O    28.8924  -25.3283
            60  N1x N    27.6939  -23.2505
            61  C1y C    26.4976  -23.9473
            62  C5x C    25.3038  -23.2531
            63  O5x O    25.2952  -21.8694
            64  N1x N    24.1075  -23.9499
            65  C5x C    36.0656  -23.9300
            66  O5x O    36.0708  -25.3137
            67  C1b C    31.2887  -26.7096
            68  N1a N    30.0899  -27.4009
            69  C1y C    22.9063  -23.2625
            70  C1b C    21.6644  -23.9590
            71  C1b C    26.4981  -25.8155
            72  C1c C    25.3000  -26.5080
            73  C1a C    25.3005  -27.8918
            74  C1a C    24.1013  -25.8163
            75  C8y C    21.5999  -25.3428
            76  C8x C    20.4013  -26.0335
            77  C8x C    20.3365  -27.4172
            78  C8x C    21.6074  -28.1046
            79  C8x C    22.8031  -27.4081
            80  C8x C    22.8440  -26.0243
            81  C5x C    37.2503  -20.4789
            82  O5x O    36.0557  -21.1774
            83  X   Cl   41.2301  -20.3700
            84  X   Cl   41.2301  -20.3700
BOND        86
            1    28  30 1
            2    13  14 1
            3    41  42 2
            4    42  43 1
            5    43  44 2
            6    44  45 1
            7    45  46 2
            8    46  41 1
            9    14  15 1 #Up
            10   15  16 1
            11   15  17 1
            12   14  18 1
            13   18  19 2
            14   18  20 1
            15   20  21 1
            16   21  22 1 #Down
            17   22  23 1
            18   21  24 1
            19   24  25 2
            20   24  26 1
            21   26  27 1
            22    8   9 1
            23   13  31 1
            24    9  10 1
            25   31  32 2
            26   10   6 1
            27   61  62 1
            28   62  63 2
            29   62  64 1
            30   47  48 1
            31   48  49 1 #Up
            32   49  50 1
            33   49  51 1
            34   48  52 1
            35   52  53 2
            36   52  54 1
            37   54  55 1
            38   55  56 1 #Down
            39   56  57 1
            40   55  58 1
            41   58  59 2
            42   58  60 1
            43   60  61 1
            44   23  33 1
            45   47  65 1
            46    5   1 1
            47   65  66 2
            48   33  34 1
            49   57  67 1
            50   67  68 1
            51   30  35 1
            52   64  69 1
            53   11  12 2
            54   69  70 1 #Down
            55   35  36 1 #Down
            56   61  71 1 #Up
            57    1   2 1
            58   71  72 1
            59   27  37 1 #Up
            60   72  73 1
            61    2   3 1
            62   72  74 1
            63   37  38 1
            64   70  75 1
            65    3   4 1
            66   38  39 1
            67    4   5 1
            68   38  40 1
            69    6   7 1
            70   75  76 2
            71   76  77 1
            72   77  78 2
            73   78  79 1
            74   79  80 2
            75   80  75 1
            76   36  41 1
            77    7   8 1
            78   81  82 2
            79   11  69 1
            80   35  81 1
            81   31   6 1
            82   11  10 1
            83   65   1 1
            84   81   5 1
            85   27  28 1
            86   28  29 2


entry: D02231
name: --- - Cloxacillin sodium (JP15/USP) - Tegopen (TN) - Cloxapen (TN)
formula: C19H17ClN3O5S. Na. H2O
activity: Antibacterial
remark: Same as: C14010 Therapeutic category: 6191
comment: Component of Viccillin S (TN) penicillinase-resistant penicillin
kcf:
ATOM        31
            1   C1y C    27.5483  -14.8950
            2   C5x C    27.5483  -16.2592
            3   N1y N    28.9125  -16.2592
            4   C1y C    28.9125  -14.8950
            5   C1y C    30.2085  -16.6684
            6   C1z C    31.0270  -15.5771
            7   S2x S    30.2085  -14.4858
            8   C1a C    31.9819  -16.5320
            9   C1a C    31.9819  -14.6222
            10  C6a C    30.6859  -18.0326
            11  O0  O    32.0501  -18.0326 #-
            12  O6a O    29.8674  -19.1240
            13  N1b N    26.3888  -14.2129
            14  C5a C    25.2292  -14.8950
            15  O5x O    26.3888  -16.9413
            16  O5a O    25.2292  -16.2592
            17  C8y C    24.0015  -14.2129
            18  C8y C    24.0015  -12.8488
            19  O2x O    22.7040  -12.4272
            20  N5x N    21.9022  -13.5308
            21  C8y C    22.7040  -14.6345
            22  C1a C    25.1051  -12.0469
            23  C8y C    22.7040  -16.0345
            24  C8y C    21.4757  -16.7439
            25  C8x C    21.4759  -18.1439
            26  C8x C    22.6884  -18.8437
            27  C8x C    23.9167  -18.1343
            28  C8x C    23.9165  -16.7343
            29  X   Cl   20.2680  -16.0468
            30  Z   Na   33.6189  -18.1008 #+
            31  O0  O    33.8917  -19.8743
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1


entry: D02232
name: --- - Cefoselis sulfate (JAN) - Winsef (TN)
formula: C19H22N8O6S2. H2SO4
remark: Same as: C14011 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        40
            1   S4a S    26.2528  -19.9754
            2   O3c O    26.2528  -18.5754
            3   O3c O    26.2528  -21.3754
            4   O1d O    27.6528  -19.9754
            5   O1d O    24.8528  -19.9754
            6   C1y C    13.8440  -18.1761
            7   N1y N    13.8440  -19.5744
            8   C2y C    15.0326  -20.2736
            9   C2y C    16.2212  -19.5744
            10  C1x C    16.2212  -18.1761
            11  S2x S    15.0326  -17.4769
            12  C1y C    12.4457  -18.1761
            13  C5x C    12.4457  -19.5744
            14  N1b N    11.1872  -17.4769
            15  C5a C     9.9986  -18.1761
            16  O5a O     9.9986  -19.5744
            17  O5x O    11.1872  -20.2736
            18  C2c C     8.8100  -17.4769
            19  C1b C    17.4797  -20.2736
            20  C8y C     7.5515  -18.1761
            21  N4y N    18.6683  -19.5744
            22  C8x C     6.5028  -17.3370
            23  S2x S     5.3142  -18.1061
            24  C8y C     5.7337  -19.5045
            25  N5x N     7.1320  -19.5045
            26  N2b N     8.8100  -16.0785
            27  O2a O     7.6214  -15.3794
            28  C1a C     6.4328  -16.0086
            29  C6a C    15.0326  -21.6719
            30  O6a O    16.2212  -22.3711
            31  O6a O    13.7741  -22.3711
            32  N1a N     4.8947  -20.6231
            33  N4y N    19.8168  -20.3764
            34  C8y C    20.9356  -19.5347
            35  C8x C    20.4808  -18.2106
            36  C8x C    19.0810  -18.2340
            37  N2a N    22.2677  -19.9430
            38  C1b C    19.8415  -21.7696
            39  C1b C    21.0420  -22.4350
            40  O1a O    22.2464  -21.7111
BOND        42
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 2
            28   26  27 1
            29   27  28 1
            30    8  29 1
            31   29  30 1
            32   29  31 2
            33   24  32 1
            34   21  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 2
            38   21  36 1
            39   34  37 2
            40   33  38 1
            41   38  39 1
            42   39  40 1


entry: D02233
name: --- - Cefozopran hydrochloride (JP15) - Firstcin (TN) - CZOP
formula: C19H18N9O5S2. Cl
remark: Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        36
            1   C1y C    27.3912  -15.2704
            2   N1y N    27.3912  -16.6657
            3   C2y C    28.5771  -17.3634
            4   C2y C    29.7632  -16.6657
            5   C1x C    29.7632  -15.2704
            6   S2x S    28.5771  -14.5727
            7   C1y C    25.9958  -15.2704
            8   C5x C    25.9958  -16.6657
            9   N1b N    24.7400  -14.5727
            10  C5a C    23.5541  -15.2704
            11  O5a O    23.5541  -16.6657
            12  O5x O    24.7400  -17.3634
            13  C2c C    22.3680  -14.5727
            14  C1b C    31.0190  -17.3634
            15  C8y C    21.1122  -15.2704
            16  N5y N    32.2051  -16.6657 #+
            17  N5x N    20.0657  -14.4331
            18  S2x S    18.8797  -15.2006
            19  C8y C    19.2983  -16.5959
            20  N5x N    20.6935  -16.5959
            21  N2b N    22.3680  -13.1773
            22  O2a O    21.1819  -12.4797
            23  C1a C    19.9958  -13.1075
            24  C6a C    28.5771  -18.7587
            25  O6a O    29.7632  -19.4564
            26  O6a O    27.3214  -19.4564
            27  N1a N    18.4611  -17.7121
            28  C8y C    33.3511  -17.4660
            29  N4y N    34.4675  -16.6261
            30  C8x C    34.0137  -15.3048
            31  C8x C    32.6168  -15.3281
            32  C8x C    33.3511  -18.8610
            33  C8x C    34.5474  -19.5525
            34  C8x C    35.7869  -18.8379
            35  N5x N    35.7869  -17.4429
            36  X   Cl   31.9900  -14.1400 #-
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: D02234
name: --- - Cyproheptadine hydrochloride (JP15/USP) - Periactin (TN)
formula: (C21H21N)2. 3H2O. 2HCl
activity: Antihistaminic; Antipruritic
remark: Therapeutic category: 4419
kcf:
ATOM        49
            1   X   Cl   29.9601  -12.3900
            2   O0  O    30.5201  -15.4700
            3   C2x C    21.6757  -18.3177
            4   C8y C    20.8313  -17.2050
            5   C8y C    21.1674  -15.8445
            6   C2y C    22.4319  -15.2648
            7   C2x C    23.0854  -18.3430
            8   C8y C    23.6889  -15.8888
            9   C8y C    23.9762  -17.2613
            10  C8x C    20.1575  -14.8734
            11  C8x C    18.8118  -15.2626
            12  C8x C    18.4757  -16.6231
            13  C8x C    19.4856  -17.5939
            14  C8x C    25.3110  -17.6996
            15  C8x C    26.3581  -16.7626
            16  C8x C    26.0710  -15.3901
            17  C8x C    24.7359  -14.9518
            18  C2y C    22.4319  -13.8648
            19  C1x C    23.6222  -13.1772
            20  C1x C    23.6218  -11.7772
            21  N1y N    22.4092  -11.0775
            22  C1x C    21.2189  -11.7651
            23  C1x C    21.2193  -13.1651
            24  C1a C    22.4089   -9.6600
            25  X   Cl   29.9601  -12.3900
            26  O0  O    30.5201  -15.4700
            27  O0  O    30.5201  -15.4700
            28  C2x C    21.6757  -18.3177
            29  C2x C    23.0854  -18.3430
            30  C8y C    23.9762  -17.2613
            31  C8y C    23.6889  -15.8888
            32  C2y C    22.4319  -15.2648
            33  C8y C    21.1674  -15.8445
            34  C8y C    20.8313  -17.2050
            35  C8x C    19.4856  -17.5939
            36  C8x C    18.4757  -16.6231
            37  C8x C    18.8118  -15.2626
            38  C8x C    20.1575  -14.8734
            39  C2y C    22.4319  -13.8648
            40  C1x C    23.6222  -13.1772
            41  C1x C    23.6218  -11.7772
            42  N1y N    22.4092  -11.0775
            43  C1x C    21.2189  -11.7651
            44  C1x C    21.2193  -13.1651
            45  C1a C    22.4089   -9.6600
            46  C8x C    24.7359  -14.9518
            47  C8x C    26.0710  -15.3901
            48  C8x C    26.3581  -16.7626
            49  C8x C    25.3110  -17.6996
BOND        50
            1     5   6 1
            2     3   7 2
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     5  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    4  13 2
            13    9  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17    8  17 2
            18    6  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   21  24 1
            26   33  32 1
            27   28  29 2
            28   32  31 1
            29   34  33 1
            30   29  30 1
            31   28  34 1
            32   31  30 1
            33   33  38 2
            34   38  37 1
            35   37  36 2
            36   36  35 1
            37   34  35 2
            38   30  49 2
            39   49  48 1
            40   48  47 2
            41   47  46 1
            42   31  46 2
            43   32  39 2
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50   42  45 1


entry: D02235
name: --- - Desmopressin acetate (JAN/USAN) - Desmopressin acetate trihydrate - DDAVP (TN)
formula: C46H64N14O12S2. C2H4O2. 3H2O
activity: Antidiuretic
remark: Therapeutic category: 2419
kcf:
ATOM        81
            1   C1a C    32.3832  -21.0137
            2   C6a C    33.5970  -20.3133
            3   O6a O    34.8108  -21.0137
            4   O6a O    33.5970  -18.9128
            5   N1y N    18.8548  -17.5639
            6   C1y C    19.2754  -18.8259
            7   C5a C    18.8548  -16.2553
            8   C1x C    17.5461  -17.6107
            9   C5a C    20.4440  -19.4802
            10  C1x C    18.2472  -19.6205
            11  C1y C    20.0233  -15.6009
            12  O5a O    17.7331  -15.6009
            13  C1x C    17.1722  -18.8726
            14  N1b N    21.5657  -18.8259
            15  O5a O    20.4440  -20.7889
            16  N1x N    20.0233  -14.2923
            17  C1x C    21.1450  -16.2553
            18  C1c C    22.7342  -19.4802
            19  C5x C    21.1450  -13.5911
            20  S3x S    22.3135  -15.6009
            21  C5a C    22.7342  -20.7889
            22  C1b C    23.8559  -18.8259
            23  C1y C    21.1450  -12.2825
            24  O5x O    22.3135  -14.2923
            25  S3x S    23.4353  -16.2553
            26  N1b N    23.8559  -21.4434
            27  O5a O    21.5657  -21.4434
            28  C1b C    25.0244  -19.4802
            29  N1x N    20.0233  -11.6281
            30  C1b C    22.3135  -11.6281
            31  C1x C    24.5570  -15.6009
            32  C1b C    25.0244  -20.7889
            33  C1b C    26.1461  -18.8259
            34  C5x C    20.0233  -10.3194
            35  C5a C    23.4353  -12.2825
            36  C1x C    25.7255  -16.2553
            37  C1y C    22.0331   -9.5716
            38  O5x O    18.8548   -9.6650
            39  N1a N    24.5570  -11.6281
            40  O5a O    23.4353  -13.5911
            41  C5x C    26.8473  -15.6009
            42  N1x N    23.9027  -10.3194
            43  C1b C    22.0331   -7.8890
            44  N1x N    28.0157  -16.2553
            45  O5x O    26.8473  -14.2923
            46  C5x C    25.7722   -9.5716
            47  C1b C    20.9113   -7.1879
            48  C1y C    29.1375  -15.6009
            49  C1y C    28.0157  -10.3194
            50  O5x O    25.7722   -8.2628
            51  C5a C    19.7429   -7.8422
            52  C1b C    30.3059  -16.2553
            53  C5x C    29.1375  -14.2923
            54  C1b C    29.3244   -9.6650
            55  N1x N    28.0157  -13.3810
            56  N1a N    18.6211   -7.1412
            57  O5a O    19.7429   -9.1509
            58  C8y C    31.4276  -15.6009
            59  O5x O    30.3059  -13.5911
            60  C8y C    30.4929  -10.2726
            61  C8x C    32.5494  -16.2553
            62  C8x C    31.4276  -14.2455
            63  C8x C    30.4929  -11.5813
            64  C8x C    31.6613   -9.5716
            65  C8x C    33.7178  -15.6009
            66  C8x C    32.5494  -13.5911
            67  C8x C    31.6613  -12.2357
            68  C8x C    32.7831  -10.2726
            69  C8y C    33.7178  -14.2455
            70  C8x C    32.7831  -11.5813
            71  O1a O    34.8396  -13.5911
            72  C5a C    26.1929  -21.4901
            73  N1a N    27.4548  -20.7889
            74  O5a O    26.1929  -22.8922
            75  N1b N    27.3614  -19.5270
            76  C2c C    28.5765  -18.8259
            77  N1a N    29.7918  -19.5270
            78  N2a N    28.5765  -17.4237
            79  O0  O    34.2778  -22.8153
            80  O0  O    34.2778  -22.8153
            81  O0  O    34.2778  -22.8153
BOND        80
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   11  16 1
            15   11  17 1
            16   14  18 1
            17   16  19 1
            18   17  20 1
            19   18  21 1
            20   18  22 1
            21   19  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   21  27 2
            26   22  28 1
            27   23  29 1
            28   23  30 1
            29   25  31 1
            30   26  32 1
            31   28  33 1
            32   29  34 1
            33   30  35 1
            34   31  36 1
            35   34  37 1
            36   34  38 2
            37   35  39 1
            38   35  40 2
            39   36  41 1
            40   37  42 1
            41   37  43 1
            42   41  44 1
            43   41  45 2
            44   42  46 1
            45   43  47 1
            46   44  48 1
            47   46  49 1
            48   46  50 2
            49   47  51 1
            50   48  52 1
            51   48  53 1
            52   49  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 2
            56   52  58 1
            57   53  59 2
            58   54  60 1
            59   58  61 2
            60   58  62 1
            61   60  63 2
            62   60  64 1
            63   61  65 1
            64   62  66 2
            65   63  67 1
            66   64  68 2
            67   65  69 2
            68   67  70 2
            69   69  71 1
            70   10  13 1
            71   53  55 1
            72   66  69 1
            73   68  70 1
            74   32  72 1
            75   72  73 1
            76   72  74 2
            77   33  75 1
            78   75  76 1
            79   76  77 1
            80   76  78 2


entry: D02236
name: --- - Flupentixol dihydrochloride (JAN)
formula: C23H25F3N2OS. 2HCl
remark: Therapeutic category: 1179
kcf:
ATOM        32
            1   X   Cl   28.0631  -17.6178
            2   C8y C    14.0000  -17.9900
            3   C8y C    14.0000  -19.3900
            4   S2x S    15.2124  -20.0900
            5   C8y C    16.4249  -19.3900
            6   C8y C    16.4249  -17.9900
            7   C8y C    15.2124  -17.2900
            8   C8x C    17.6373  -20.0900
            9   C8x C    18.8498  -19.3900
            10  C8y C    18.8498  -17.9900
            11  C8x C    17.6373  -17.2900
            12  C8x C    12.7876  -17.2900
            13  C8x C    11.5751  -17.9900
            14  C8x C    11.5751  -19.3900
            15  C8x C    12.7876  -20.0900
            16  C2b C    15.1950  -15.8900
            17  C1b C    16.4099  -15.1943
            18  C1b C    16.4148  -13.7943
            19  N1y N    17.6298  -13.0986
            20  C1x C    18.8435  -13.8052
            21  C1x C    20.0585  -13.1095
            22  N1y N    20.0635  -11.7096
            23  C1x C    18.8497  -11.0030
            24  C1x C    17.6348  -11.6986
            25  C1b C    21.3024  -10.9900
            26  C1b C    22.5149  -11.6900
            27  O1a O    23.7273  -10.9900
            28  C1d C    20.0473  -17.2985
            29  X   F    21.2597  -16.5985
            30  X   F    20.7473  -18.5109
            31  X   F    19.3473  -16.0860
            32  X   Cl   28.0631  -17.6178
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   10  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1


entry: D02237
name: --- - Guanethidine sulfate (USAN)
formula: (C10H22N4)2. H2SO4
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        33
            1   N1y N    21.4998  -15.4594
            2   C1b C    20.2881  -14.7604
            3   C1x C    21.4998  -16.9041
            4   C1x C    22.5250  -14.4341
            5   C1b C    19.1231  -15.4594
            6   C1x C    22.4784  -17.8828
            7   C1x C    23.9230  -14.4341
            8   N1b N    17.9581  -14.7604
            9   C1x C    23.9230  -17.8828
            10  C1x C    24.9017  -15.4128
            11  C2c C    16.7464  -15.4594
            12  C1x C    24.9017  -16.9041
            13  N1a N    15.5813  -14.7604
            14  N2a N    16.7464  -16.8109
            15  S4a S    30.1701  -16.4848
            16  O3c O    30.1701  -15.0862
            17  O3c O    30.1701  -17.8833
            18  O1d O    31.5686  -16.4848
            19  O1d O    28.7716  -16.4848
            20  N1y N    21.4998  -15.4594
            21  C1b C    20.2881  -14.7604
            22  C1b C    19.1231  -15.4594
            23  N1b N    17.9581  -14.7604
            24  C2c C    16.7464  -15.4594
            25  N1a N    15.5813  -14.7604
            26  N2a N    16.7464  -16.8109
            27  C1x C    21.4998  -16.9041
            28  C1x C    22.4784  -17.8828
            29  C1x C    23.9230  -17.8828
            30  C1x C    24.9017  -16.9041
            31  C1x C    24.9017  -15.4128
            32  C1x C    23.9230  -14.4341
            33  C1x C    22.5250  -14.4341
BOND        32
            1    15  16 2
            2    15  17 2
            3    15  18 1
            4    15  19 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 1
            10    4   7 1
            11    5   8 1
            12    6   9 1
            13    7  10 1
            14    8  11 1
            15    9  12 1
            16   11  13 1
            17   11  14 2
            18   10  12 1
            19   20  21 1
            20   20  27 1
            21   20  33 1
            22   21  22 1
            23   27  28 1
            24   33  32 1
            25   22  23 1
            26   28  29 1
            27   32  31 1
            28   23  24 1
            29   29  30 1
            30   24  25 1
            31   24  26 2
            32   31  30 1


entry: D02238
name: --- - Levallorphan tartrate (JP15) - Lorfan (TN)
formula: C19H25NO. C4H6O6
remark: Therapeutic category: 2213
comment: Component of Pethilorfan (TN)
kcf:
ATOM        31
            1   C1z C    19.0728  -19.6924
            2   C1y C    20.1912  -20.3914
            3   C8y C    19.0728  -18.3876
            4   C1x C    20.1912  -18.9002
            5   C1x C    17.8612  -20.3448
            6   C1y C    21.3562  -19.7390
            7   C1x C    20.1912  -21.6962
            8   C8y C    20.2378  -17.7352
            9   C8x C    17.8612  -17.7352
            10  C1x C    22.5212  -18.9002
            11  C1x C    17.8612  -21.6962
            12  N1y N    22.5212  -20.3914
            13  C1x C    21.3562  -18.3876
            14  C1x C    19.0262  -22.3486
            15  C8x C    20.2378  -16.3838
            16  C8y C    17.8612  -16.3838
            17  C1b C    24.0125  -19.6458
            18  C8x C    19.0728  -15.7314
            19  O1a O    16.6962  -15.7314
            20  C2b C    25.0844  -20.2982
            21  C2a C    26.1562  -19.6924
            22  O6a O    29.5500  -19.6904
            23  C6a C    30.7114  -18.9935
            24  C1c C    31.9193  -19.6904
            25  C1c C    33.1271  -18.9935
            26  C6a C    34.3350  -19.6904
            27  O6a O    35.5429  -18.9935
            28  O6a O    30.7114  -17.5998
            29  O1a O    31.9193  -21.1305
            30  O1a O    33.1271  -17.5998
            31  O6a O    34.3350  -21.1305
BOND        33
            1     4  10 1
            2     5  11 1
            3     6  12 1 #Up
            4     6  13 1
            5     7  14 1
            6     8  15 1
            7     9  16 2
            8    12  17 1
            9    15  18 2
            10   16  19 1
            11   17  20 1
            12   20  21 2
            13    8  13 1
            14   10  12 1
            15   11  14 1
            16   16  18 1
            17    1   2 1
            18    1   3 1
            19    1   4 1 #Up
            20    1   5 1
            21    2   6 1
            22    2   7 1
            23    3   8 2
            24    3   9 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  28 2
            31   24  29 1 #Up
            32   25  30 1 #Up
            33   26  31 2


entry: D02239
name: --- - Sparteine sulfate (JAN/USAN)
formula: C15H26N2. H2SO4. 5H2O
activity: Oxytocic
remark: Therapeutic category: 2532
kcf:
ATOM        27
            1   C1x C    16.8979  -16.8608
            2   C1x C    16.8979  -18.2571
            3   C1x C    18.1101  -18.9554
            4   C1x C    18.1101  -16.1625
            5   C1y C    19.3153  -16.8608
            6   N1y N    19.3093  -18.2571
            7   C1x C    20.5157  -18.9605
            8   C1y C    21.7279  -18.2675
            9   C1x C    21.7338  -16.8711
            10  C1y C    20.5275  -16.1676
            11  C1x C    21.7289  -15.4573
            12  N1y N    22.9419  -16.1414
            13  C1y C    22.9278  -17.5589
            14  C1x C    24.1484  -18.2798
            15  C1x C    25.3831  -17.5834
            16  C1x C    25.4204  -16.1657
            17  C1x C    24.1766  -15.4447
            18  S4a S    28.9498  -16.9728
            19  O1d O    30.3513  -16.9728
            20  O1d O    27.5483  -16.9657
            21  O3c O    29.0129  -15.5713
            22  O3c O    29.0129  -18.3743
            23  O0  O    34.5659  -16.9545
            24  O0  O    34.5659  -16.9545
            25  O0  O    34.5659  -16.9545
            26  O0  O    34.5659  -16.9545
            27  O0  O    34.5659  -16.9545
BOND        24
            1     8   9 1 #Up
            2    10   9 1 #Up
            3    10   5 1
            4    10  11 1
            5     8  13 1
            6    11  12 1
            7     1   2 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    4   1 1
            12    5   6 1
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1
            20    7   8 1
            21   18  19 1
            22   18  20 1
            23   18  21 2
            24   18  22 2


entry: D02240
name: --- - Amidotrizoic acid (JP15) - Diatrizoic acid (USP)
formula: C11H9I3N2O4
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7211
comment: Component of Urografin (TN)
kcf:
ATOM        20
            1   C8y C    16.0414  -14.2626
            2   C8y C    16.0414  -12.8624
            3   C8y C    17.2550  -14.9627
            4   N1b N    14.8279  -14.9627
            5   C8y C    17.2550  -12.1624
            6   X   I    14.8220  -12.1565
            7   C8y C    18.4685  -14.2685
            8   X   I    17.2490  -16.3629
            9   C5a C    13.6143  -14.2743
            10  C8y C    18.4685  -12.8683
            11  C6a C    17.2550  -10.7622
            12  N1b N    19.6821  -14.9570
            13  C1a C    12.4125  -14.9686
            14  O5a O    13.6085  -12.8683
            15  X   I    19.6821  -12.1508
            16  O6a O    16.0414  -10.0621
            17  O6a O    18.4685  -10.0621
            18  C5a C    20.8896  -14.2569
            19  C1a C    22.0973  -14.9510
            20  O5a O    20.8839  -12.8566
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: D02241
name: --- - Ticarcillin sodium (JAN) - Ticarcillin disodium (USP) - Ticar (TN)
formula: C15H14N2O6S2. 2Na
activity: Antibacterial
remark: Same as: C14021 Therapeutic category: 6131
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        27
            1   C1y C    24.2555  -16.3351
            2   C5x C    24.2555  -17.7206
            3   N1y N    25.6410  -17.7206
            4   C1y C    25.6410  -16.3351
            5   C1y C    26.9573  -18.1362
            6   C1z C    27.7884  -17.0279
            7   S2x S    26.9573  -15.9195
            8   C1a C    28.7583  -17.9977
            9   C1a C    28.7583  -16.0580
            10  C6a C    27.4421  -19.5217
            11  O0  O    28.8275  -19.5217 #-
            12  O6a O    26.6108  -20.6302
            13  N1b N    23.0779  -15.6423
            14  C5a C    21.9002  -16.3351
            15  O5x O    23.0779  -18.4134
            16  O5a O    21.9002  -17.7206
            17  C1c C    20.6533  -15.6423
            18  C6a C    19.4414  -16.3689
            19  C8y C    20.6297  -14.2179
            20  O0  O    18.1998  -15.6791 #-
            21  O6a O    19.4648  -17.7722
            22  C8x C    21.7652  -13.3637
            23  C8x C    21.3037  -12.0198
            24  S2x S    19.8830  -12.0434
            25  C8x C    19.4664  -13.4019
            26  Z   Na   16.2541  -15.7105 #+
            27  Z   Na   30.2400  -19.6000 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2


entry: D02242
name: --- - Methamphetamine hydrochloride (JP15/USP) - Desoxyn (TN)
formula: C10H15N. HCl
activity: Stimulant [central]
remark: Therapeutic category: 1151
kcf:
ATOM        12
            1   C8y C    22.8683  -19.7399
            2   C1b C    24.0811  -20.4396
            3   C8x C    21.6553  -20.4396
            4   C8x C    22.8683  -18.3405
            5   C1c C    25.2940  -19.7399
            6   C8x C    20.4425  -19.7399
            7   C8x C    21.6553  -17.6408
            8   N1b N    26.5068  -20.4396
            9   C1a C    25.2940  -18.3405
            10  C8x C    20.4425  -18.3405
            11  C1a C    27.7196  -19.7399
            12  X   Cl   30.9404  -19.2735
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    7  10 1


entry: D02243
name: --- - Meclofenoxate hydrochloride (JP15) - Lucidril (TN)
formula: C12H16ClNO3. HCl
remark: Therapeutic category: 2190
kcf:
ATOM        18
            1   C8y C    26.9005  -19.0282
            2   C8x C    26.8654  -20.4227
            3   C8x C    28.1072  -18.3199
            4   O2a O    25.6819  -18.3257
            5   C8x C    28.1072  -21.1264
            6   C8x C    29.3200  -19.0223
            7   C1b C    24.4693  -19.0282
            8   C8y C    29.3200  -20.4227
            9   C7a C    23.2508  -18.3257
            10  X   Cl   30.5383  -21.1264
            11  O7a O    22.0369  -19.0282
            12  O7a O    23.2508  -16.9256
            13  C1b C    20.8244  -18.3257
            14  C1b C    19.6058  -19.0282
            15  N1c N    18.3931  -18.3257
            16  C1a C    17.1805  -19.0282
            17  C1a C    18.3931  -16.9256
            18  X   Cl   34.3213  -19.6615
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17    6   8 1


entry: D02244
name: --- - Aminosalicylate calcium - Aminosalicylate calcium trihydrate - Calcium p-aminosalicylate
formula: 3H2O. (C7H6NO3)2. Ca
remark: Therapeutic category: 6221
kcf:
ATOM        26
            1   C8y C    22.4130  -16.3577
            2   C8y C    23.6413  -17.0563
            3   C8x C    21.2138  -17.0563
            4   C6a C    22.4130  -14.9548
            5   C8x C    23.6413  -18.4592
            6   O1a O    24.8464  -16.3518
            7   C8x C    21.2138  -18.4592
            8   O6a O    21.2021  -14.2678
            9   O0  O    23.6239  -14.2561 #-
            10  C8y C    22.4130  -19.1695
            11  N1a N    22.4130  -20.5610
            12  Z   Ca   28.7001  -15.6101 #2+
            13  O0  O    29.9601  -18.1301
            14  C8y C    22.4130  -16.3577
            15  C8y C    23.6413  -17.0563
            16  C8x C    23.6413  -18.4592
            17  C8y C    22.4130  -19.1695
            18  N1a N    22.4130  -20.5610
            19  C8x C    21.2138  -18.4592
            20  C8x C    21.2138  -17.0563
            21  O1a O    24.8464  -16.3518
            22  C6a C    22.4130  -14.9548
            23  O6a O    21.2021  -14.2678
            24  O0  O    23.6239  -14.2561 #-
            25  O0  O    29.9601  -18.1301
            26  O0  O    29.9601  -18.1301
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     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 2
            12   14  15 1
            13   14  20 2
            14   14  22 1
            15   15  16 2
            16   15  21 1
            17   20  19 1
            18   22  23 2
            19   22  24 1
            20   16  17 1
            21   17  18 1
            22   19  17 2


entry: D02245
name: --- - Alimemazine tartrate (JP15) - Trimeprazine tartrate (USP) - Alimezine (TN)
formula: (C18H22N2S)2. C4H6O6
activity: Antipruritic
remark: Therapeutic category: 4413
kcf:
ATOM        52
            1   C1c C    31.5967  -17.3868
            2   C1c C    30.3821  -18.0876
            3   C6a C    32.8114  -18.0876
            4   O1a O    31.5909  -15.9795
            5   C6a C    29.1733  -17.3868
            6   O1a O    30.3762  -19.4892
            7   O6a O    34.0202  -17.3868
            8   O6a O    32.7997  -19.4892
            9   O6a O    27.9587  -18.0876
            10  O6a O    29.1674  -15.9795
            11  C8y C    19.4170  -19.9845
            12  N1y N    20.6259  -19.2895
            13  C8y C    19.4170  -21.3684
            14  C8x C    18.2140  -19.2895
            15  C8y C    21.8404  -19.9845
            16  C1b C    20.6259  -17.8646
            17  S2x S    20.6259  -22.0809
            18  C8x C    18.2140  -22.0634
            19  C8x C    17.0053  -20.0019
            20  C8y C    21.8404  -21.3860
            21  C8x C    23.0609  -19.2895
            22  C1c C    21.8404  -17.1638
            23  C8x C    17.0053  -21.3684
            24  C8x C    23.0609  -22.0809
            25  C8x C    24.2757  -19.9845
            26  C1b C    21.8404  -15.7624
            27  C1a C    23.0609  -17.8822
            28  C8x C    24.2757  -21.3684
            29  N1c N    23.0609  -15.0734
            30  C1a C    24.2757  -15.7856
            31  C1a C    23.0609  -13.6718
            32  C8y C    19.4170  -19.9845
            33  N1y N    20.6259  -19.2895
            34  C8y C    21.8404  -19.9845
            35  C8y C    21.8404  -21.3860
            36  C8x C    23.0609  -22.0809
            37  C8x C    24.2757  -21.3684
            38  C8x C    24.2757  -19.9845
            39  C8x C    23.0609  -19.2895
            40  S2x S    20.6259  -22.0809
            41  C8y C    19.4170  -21.3684
            42  C8x C    18.2140  -22.0634
            43  C8x C    17.0053  -21.3684
            44  C8x C    17.0053  -20.0019
            45  C8x C    18.2140  -19.2895
            46  C1b C    20.6259  -17.8646
            47  C1c C    21.8404  -17.1638
            48  C1b C    21.8404  -15.7624
            49  N1c N    23.0609  -15.0734
            50  C1a C    24.2757  -15.7856
            51  C1a C    23.0609  -13.6718
            52  C1a C    23.0609  -17.8822
BOND        55
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 2
            4     5   9 1
            5     5  10 2
            6     1   2 1
            7     1   3 1
            8     1   4 1 #Up
            9     2   5 1
            10   11  12 1
            11   11  13 2
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   13  18 1
            17   14  19 2
            18   15  20 2
            19   15  21 1
            20   16  22 1
            21   18  23 2
            22   20  24 1
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   24  28 2
            27   26  29 1
            28   29  30 1
            29   29  31 1
            30   17  20 1
            31   19  23 1
            32   25  28 1
            33   32  33 1
            34   32  41 2
            35   32  45 1
            36   33  34 1
            37   33  46 1
            38   41  40 1
            39   41  42 1
            40   45  44 2
            41   34  35 2
            42   34  39 1
            43   46  47 1
            44   42  43 2
            45   35  36 1
            46   39  38 2
            47   47  48 1
            48   47  52 1
            49   36  37 2
            50   48  49 1
            51   49  50 1
            52   49  51 1
            53   40  35 1
            54   44  43 1
            55   38  37 1


entry: D02246
name: --- - Biperiden hydrochloride (JP15/USP) - Tasmolin (TN)
formula: C21H29NO. HCl
activity: Anticholinergic; Antiparkinsonian
remark: Therapeutic category: 1162
comment: Component of Akineton (TN)
kcf:
ATOM        24
            1   X   Cl   27.6158  -18.1750
            2   C1y C    18.4228  -16.6582
            3   C1d C    18.4055  -18.0536
            4   C1y C    17.1558  -15.9751
            5   C1x C    19.5850  -15.9458
            6   C8y C    17.1618  -18.7776
            7   C1b C    19.6084  -18.7425
            8   O1a O    18.3938  -19.4492
            9   C1x C    18.1252  -14.9706
            10  C2x C    17.1384  -14.5736
            11  C1y C    19.5675  -14.5444
            12  C8x C    17.1735  -20.1733
            13  C8x C    15.9939  -18.0887
            14  C1b C    20.8170  -18.0478
            15  C2x C    18.3470  -13.8612
            16  C8x C    16.0116  -20.8796
            17  C8x C    14.7852  -18.7952
            18  N1y N    22.0256  -18.7368
            19  C8x C    14.7502  -20.1907
            20  C1x C    22.0256  -20.1265
            21  C1x C    23.2226  -18.0362
            22  C1x C    23.2343  -20.8212
            23  C1x C    24.4313  -18.7309
            24  C1x C    24.4371  -20.1206
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    6  13 2
            12    7  14 1
            13   10  15 2
            14   12  16 2
            15   13  17 1
            16   14  18 1
            17   16  19 1
            18   18  20 1
            19   18  21 1
            20   20  22 1
            21   21  23 1
            22   22  24 1
            23    9  11 1
            24   11  15 1
            25   17  19 2
            26   23  24 1


entry: D02247
name: --- - Biperiden lactate (JAN/USP) - Tasmolin (TN)
formula: C21H29NO. C3H6O3
activity: Anticholinergic; Antiparkinsonian
remark: Therapeutic category: 1162
comment: Component of Akineton (TN)
kcf:
ATOM        29
            1   O1a O    31.3970  -18.9778
            2   C1c C    32.6107  -19.6785
            3   C6a C    33.8242  -18.9778
            4   O6a O    35.0377  -19.6785
            5   C1a C    32.6107  -21.0797
            6   O6a O    33.8242  -17.5765
            7   C1y C    23.6027  -17.4281
            8   C1d C    23.5854  -18.8235
            9   C1y C    22.3357  -16.7450
            10  C1x C    24.7649  -16.7157
            11  C8y C    22.3417  -19.5475
            12  C1b C    24.7883  -19.5124
            13  O1a O    23.5737  -20.2191
            14  C1x C    23.3051  -15.7405
            15  C2x C    22.3183  -15.3435
            16  C1y C    24.7474  -15.3143
            17  C8x C    22.3534  -20.9432
            18  C8x C    21.1738  -18.8586
            19  C1b C    25.9969  -18.8177
            20  C2x C    23.5269  -14.6311
            21  C8x C    21.1915  -21.6495
            22  C8x C    19.9651  -19.5651
            23  N1y N    27.2055  -19.5067
            24  C8x C    19.9301  -20.9606
            25  C1x C    27.2055  -20.8964
            26  C1x C    28.4025  -18.8061
            27  C1x C    28.4142  -21.5911
            28  C1x C    29.6112  -19.5008
            29  C1x C    29.6170  -20.8905
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 1
            11    8  13 1
            12    9  14 1
            13    9  15 1
            14   10  16 1
            15   11  17 1
            16   11  18 2
            17   12  19 1
            18   15  20 2
            19   17  21 2
            20   18  22 1
            21   19  23 1
            22   21  24 1
            23   23  25 1
            24   23  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   14  16 1
            29   16  20 1
            30   22  24 2
            31   28  29 1


entry: D02248
name: --- - Levomepromazine maleate (JP15/USAN) - Hirnamin (TN)
formula: C19H24N2OS. C4H4O4
activity: Amalgesic [central nervous system depressant]
remark: Therapeutic category: 1172
kcf:
ATOM        31
            1   C8x C    16.1381  -21.1212
            2   C8x C    16.1381  -22.5253
            3   C8x C    17.3549  -23.2272
            4   C8x C    17.3549  -20.4194
            5   C8y C    18.5248  -21.1212
            6   C8y C    18.5248  -22.5253
            7   S2x S    19.7416  -23.2272
            8   N1y N    19.6948  -20.4194
            9   C8y C    20.9584  -21.1212
            10  C8y C    20.9584  -22.5253
            11  C8x C    22.1751  -23.2741
            12  C8x C    23.3921  -22.5720
            13  C8y C    23.3920  -21.1681
            14  C8x C    22.1751  -20.4661
            15  C1b C    19.6948  -19.0153
            16  C1c C    20.9584  -18.3601
            17  C1b C    20.9584  -16.9561
            18  C1a C    22.1285  -19.0621
            19  N1c N    22.1752  -16.2540
            20  C1a C    22.1752  -14.8502
            21  C1a C    23.3921  -16.9561
            22  O2a O    24.6138  -20.4624
            23  C1a C    25.8005  -21.1474
            24  C6a C    33.8311  -21.1375
            25  C2b C    33.1345  -19.9301
            26  O6a O    33.1345  -22.2987
            27  O6a O    35.1780  -21.1375
            28  C2b C    31.5090  -19.9301
            29  C6a C    30.8124  -21.1375
            30  O6a O    29.4654  -21.1375
            31  O6a O    31.5090  -22.2987
BOND        32
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 2
            30   28  29 1
            31   29  30 1
            32   29  31 2


entry: D02249
name: --- - Emedastine difumarate (JAN/USP) - Emadine (TN) - Daren (TN)
formula: C17H26N4O. (C4H4O4)2
activity: Antihistaminic, H1-receptor; Asthma prophylactic; Anti-allergic
remark: Therapeutic category: 4490
kcf:
ATOM        38
            1   C6a C    34.8376  -14.8105
            2   C2b C    36.0495  -15.5131
            3   O6a O    33.6257  -15.5131
            4   O6a O    34.8376  -13.4113
            5   C2b C    37.2671  -14.8105
            6   C6a C    38.4790  -15.5131
            7   O6a O    39.6908  -14.8105
            8   O6a O    38.4790  -16.9123
            9   C1x C    27.8534  -16.8794
            10  C1x C    27.0113  -15.7698
            11  C1x C    27.3465  -14.4130
            12  N1y N    28.6075  -13.8349
            13  N1y N    29.2592  -16.9046
            14  C1x C    29.8611  -14.4572
            15  C1x C    30.1476  -15.8259
            16  C1a C    29.9373  -18.1294
            17  C8y C    28.6292  -12.4600
            18  N4y N    29.7752  -11.6547
            19  C8y C    29.3635  -10.3160
            20  C8y C    27.9630  -10.2939
            21  N5x N    27.5093  -11.6189
            22  C8x C    30.0825   -9.1147
            23  C8x C    29.4018   -7.8214
            24  C8x C    28.0013   -7.8693
            25  C8x C    27.2823   -9.0705
            26  C1b C    31.1752  -11.6547
            27  C1b C    31.8841  -10.4279
            28  O2a O    33.2500  -10.4285
            29  C1b C    33.9499   -9.2175
            30  C1a C    35.3498   -9.2181
            31  C6a C    34.8376  -14.8105
            32  C2b C    36.0495  -15.5131
            33  C2b C    37.2671  -14.8105
            34  C6a C    38.4790  -15.5131
            35  O6a O    39.6908  -14.8105
            36  O6a O    38.4790  -16.9123
            37  O6a O    33.6257  -15.5131
            38  O6a O    34.8376  -13.4113
BOND        38
            1    11  12 1
            2     9  13 1
            3    12  14 1
            4    10  11 1
            5    13  15 1
            6     9  10 1
            7    14  15 1
            8    13  16 1
            9    12  17 1
            10   17  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   17  21 2
            15   19  22 2
            16   22  23 1
            17   23  24 2
            18   24  25 1
            19   20  25 2
            20   18  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   29  30 1
            25    1   2 1
            26    1   3 1
            27    1   4 2
            28    2   5 2
            29    5   6 1
            30    6   7 1
            31    6   8 2
            32   31  32 1
            33   31  37 1
            34   31  38 2
            35   32  33 2
            36   33  34 1
            37   34  35 1
            38   34  36 2


entry: D02250
name: --- - Octreotide acetate (JAN/USAN) - Sandostatin (TN)
formula: C49H66N10O10S2. (C2H4O2)x
activity: Antisecretory [gastric]
remark: Therapeutic category: 2499
comment: Octreotide acetate (JAN) x = 2
kcf:
ATOM        75
            1   C8y C    25.9009  -22.7567
            2   C8x C    25.2001  -23.9715
            3   C8x C    25.8542  -25.1862
            4   C8x C    27.2558  -25.1862
            5   C8x C    28.0034  -23.9715
            6   C8y C    27.3026  -22.7567
            7   N4x N    27.7231  -21.4485
            8   C8x C    26.6017  -20.6075
            9   C8y C    25.4804  -21.4485
            10  N1b N    18.1919  -14.3936
            11  C1y C    19.4067  -15.0944
            12  C1x C    20.6214  -14.3936
            13  S3x S    21.8362  -15.0944
            14  S3x S    23.0509  -14.3936
            15  C1x C    24.2657  -15.0944
            16  C1y C    25.4804  -14.3936
            17  N1x N    26.6952  -15.0944
            18  C5x C    19.4067  -16.5428
            19  O5x O    18.1919  -17.2436
            20  C5x C    27.9099  -14.3936
            21  C1y C    29.1247  -15.0944
            22  O5x O    27.9099  -12.9920
            23  N1x N    29.1247  -16.5428
            24  C1c C    30.3394  -14.3936
            25  O1a O    31.5542  -15.0944
            26  C1a C    30.3394  -12.9920
            27  C5x C    27.9099  -17.2436
            28  C1y C    27.9099  -18.6452
            29  O5x O    26.6952  -16.5428
            30  N1x N    26.6952  -19.3461
            31  C5x C    25.4804  -18.6452
            32  C1y C    24.2657  -19.3461
            33  O5x O    25.4804  -17.2436
            34  N1x N    23.0509  -18.6452
            35  C5x C    21.8362  -19.3461
            36  C1y C    20.6214  -18.6452
            37  C1b C    19.3600  -19.3461
            38  N1x N    20.6214  -17.1969
            39  O5x O    21.8362  -20.7477
            40  C8y C    19.3600  -20.7477
            41  C5a C    25.4804  -12.9920
            42  O5a O    26.6952  -12.2912
            43  N1b N    24.2657  -12.2912
            44  C1c C    24.2657  -10.9362
            45  C1c C    23.0509  -10.2354
            46  C1b C    25.4804  -10.2354
            47  O1a O    26.6952  -10.8895
            48  C1a C    21.8362  -10.9362
            49  O1a O    23.0509   -8.8338
            50  C5a C    16.9772  -15.0944
            51  C1c C    15.7624  -14.3936
            52  O5a O    16.9772  -16.4961
            53  N1a N    15.7624  -13.0387
            54  C1b C    14.5477  -15.0944
            55  C8x C    18.1919  -21.4018
            56  C8x C    18.1919  -22.8034
            57  C8x C    19.3600  -23.5042
            58  C8x C    20.5747  -22.8034
            59  C8x C    20.5747  -21.4485
            60  C1b C    24.2657  -20.7477
            61  C1b C    29.1247  -19.3461
            62  C1b C    30.3394  -18.5985
            63  C1b C    31.5542  -19.2993
            64  C1b C    32.7689  -18.5985
            65  N1a N    33.9837  -19.2993
            66  C8y C    13.3329  -14.4403
            67  C8x C    13.3329  -13.0387
            68  C8x C    12.1182  -12.3379
            69  C8x C    10.9034  -13.0387
            70  C8x C    10.9034  -14.4403
            71  C8x C    12.1182  -15.1412
            72  C1a C    36.8623  -15.0507
            73  C6a C    38.0752  -14.3510
            74  O6a O    38.0752  -12.9515
            75  O6a O    39.2881  -15.0507
BOND        78
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
            76   72  73 1
            77   73  74 2
            78   73  75 1


entry: D02251
name: --- - Piperacillin hydrate (JAN)
formula: C23H27N5O7S. H2O
activity: Antibacterial
remark: Therapeutic category: 6139
comment: Component of Tazocin (TN) semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        37
            1   C1y C    26.0186  -19.9277
            2   C5x C    26.0186  -21.3296
            3   C1y C    27.4205  -19.9277
            4   N1y N    27.4205  -21.3296
            5   C1y C    28.7756  -21.7969
            6   C1z C    29.6168  -20.6286
            7   S2x S    28.7756  -19.5071
            8   N1b N    25.0372  -18.9464
            9   O5x O    25.0372  -22.3576
            10  C1a C    30.7850  -19.9277
            11  C1a C    30.7850  -21.3296
            12  C6a C    29.1962  -23.1053
            13  O6a O    28.2616  -24.1334
            14  O6a O    30.5514  -23.3857
            15  C5a C    23.6821  -19.3202
            16  C1c C    22.7007  -18.2921
            17  O5a O    23.3082  -20.6754
            18  C8y C    23.0746  -16.9837
            19  N1b N    21.3456  -18.6660
            20  C8x C    24.4297  -16.6099
            21  C8x C    24.7569  -15.2547
            22  C8x C    23.7755  -14.2734
            23  C8x C    22.4204  -14.6472
            24  C8x C    22.0933  -16.0024
            25  C5a C    20.3642  -17.6846
            26  N1y N    19.0091  -18.0585
            27  O5a O    20.7381  -16.3295
            28  C5x C    18.0278  -17.0772
            29  C5x C    16.6726  -17.4043
            30  N1y N    16.2987  -18.7594
            31  C1x C    17.2801  -19.7875
            32  C1x C    18.6352  -19.4136
            33  C1b C    14.9436  -19.1333
            34  C1a C    13.9623  -18.1519
            35  O5x O    18.4016  -15.7220
            36  O5x O    15.6445  -16.4229
            37  O0  O    35.3033  -20.0667
BOND        39
            1     5  12 1 #Down
            2     1   2 1
            3    18  20 2
            4    20  21 1
            5    21  22 2
            6    22  23 1
            7    23  24 2
            8    24  18 1
            9    12  13 1
            10   12  14 2
            11    2   4 1
            12   19  25 1
            13    3   1 1
            14   25  26 1
            15    3   4 1
            16   25  27 2
            17    4   5 1
            18    5   6 1
            19    8  15 1
            20   15  16 1
            21   15  17 2
            22    6   7 1
            23   16  18 1 #Down
            24    7   3 1
            25   16  19 1
            26   26  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  26 1
            32    2   9 2
            33   30  33 1
            34   33  34 1
            35    6  10 1
            36   28  35 2
            37    6  11 1
            38   29  36 2
            39    1   8 1 #Up


entry: D02252
name: --- - Amobarbital sodium (JP15/USP) - Amytal sodium (TN)
formula: C11H17N2O3. Na
activity: Sedative-hypnotic
remark: Therapeutic category: 1125
kcf:
ATOM        17
            1   C1z C    21.8287  -17.3774
            2   C5x C    21.8287  -18.7879
            3   C5x C    20.6106  -16.6723
            4   C1b C    23.3150  -17.3833
            5   C1b C    21.8171  -16.0252
            6   N1x N    20.6106  -19.4933
            7   O5x O    23.0411  -19.4933
            8   N2x N    19.3867  -17.3774
            9   O5x O    20.6106  -15.2677
            10  C1b C    24.0203  -16.3809
            11  C1a C    23.0295  -15.3141
            12  C2y C    19.3867  -18.7879
            13  C1c C    25.4540  -16.3866
            14  O0  O    18.1625  -19.4933 #-
            15  C1a C    26.1593  -17.6048
            16  C1a C    26.1593  -15.1685
            17  Z   Na   16.0533  -19.5067 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  12 2


entry: D02253
name: --- - Pentobarbital calcium (JP15) - Ravona (TN)
formula: (C11H17N2O3)2. Ca
activity: Sedative-hypnotic
remark: Therapeutic category: 1115 1125
kcf:
ATOM        33
            1   C1z C    24.7724  -19.2210
            2   C5x C    24.7724  -20.6370
            3   C5x C    23.5779  -18.5394
            4   C1c C    26.1651  -19.2153
            5   C1b C    24.7607  -17.8109
            6   N1x N    23.5779  -21.3361
            7   O5x O    25.9902  -21.3361
            8   N2x N    22.3544  -19.2210
            9   O5x O    23.5779  -17.1409
            10  C1b C    26.8526  -18.0032
            11  C1a C    26.8641  -20.4272
            12  C1a C    25.9728  -17.1001
            13  C2y C    22.3544  -20.6370
            14  C1b C    28.2451  -18.0032
            15  O0  O    21.1366  -21.3361 #-
            16  C1a C    28.9444  -16.7913
            17  Z   Ca   17.9293  -21.4003 #2+
            18  C1z C    24.7724  -19.2210
            19  C5x C    24.7724  -20.6370
            20  N1x N    23.5779  -21.3361
            21  C2y C    22.3544  -20.6370
            22  N2x N    22.3544  -19.2210
            23  C5x C    23.5779  -18.5394
            24  O5x O    23.5779  -17.1409
            25  O0  O    21.1366  -21.3361 #-
            26  O5x O    25.9902  -21.3361
            27  C1c C    26.1651  -19.2153
            28  C1b C    26.8526  -18.0032
            29  C1b C    28.2451  -18.0032
            30  C1a C    28.9444  -16.7913
            31  C1a C    26.8641  -20.4272
            32  C1b C    24.7607  -17.8109
            33  C1a C    25.9728  -17.1001
BOND        32
            1    14  16 1
            2     8  13 2
            3     1   2 1
            4     1   3 1
            5     1   4 1
            6     1   5 1
            7     2   6 1
            8     2   7 2
            9     3   8 1
            10    3   9 2
            11    4  10 1
            12    4  11 1
            13    5  12 1
            14    6  13 1
            15   10  14 1
            16   13  15 1
            17   29  30 1
            18   22  21 2
            19   18  19 1
            20   18  23 1
            21   18  27 1
            22   18  32 1
            23   19  20 1
            24   19  26 2
            25   23  22 1
            26   23  24 2
            27   27  28 1
            28   27  31 1
            29   32  33 1
            30   20  21 1
            31   28  29 1
            32   21  25 1


entry: D02254
name: --- - Calcium lactate (JP15) - Calcium lactate pentahydrate - Calcium lactate (TN)
formula: (C3H5O3)2. 5H2O. Ca
remark: Therapeutic category: 3211
kcf:
ATOM        18
            1   O0  O    30.7646  -17.4756
            2   C1c C    20.3593  -17.6787
            3   C6a C    21.5677  -16.9899
            4   C1a C    20.3533  -19.0858
            5   O1a O    19.1450  -16.9840
            6   O6a O    21.5618  -15.5888
            7   O0  O    22.7820  -17.6904 #-
            8   Z   Ca   25.7179  -17.5328 #2+
            9   O0  O    30.7646  -17.4756
            10  O0  O    30.7646  -17.4756
            11  O0  O    30.7646  -17.4756
            12  O0  O    30.7646  -17.4756
            13  C1c C    20.3593  -17.6787
            14  C6a C    21.5677  -16.9899
            15  O6a O    21.5618  -15.5888
            16  O0  O    22.7820  -17.6904 #-
            17  C1a C    20.3533  -19.0858
            18  O1a O    19.1450  -16.9840
BOND        10
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6    13  14 1
            7    13  17 1
            8    13  18 1
            9    14  15 2
            10   14  16 1


entry: D02255
name: --- - Chlortetracycline hydrochloride (JAN/USP) - Aureomycin (TN) - CTC
formula: C22H23ClN2O8. HCl
activity: Antibacterial: Antiprotozoal
remark: Therapeutic category: 6152
kcf:
ATOM        34
            1   C8x C    18.3490  -15.6542
            2   C8x C    18.3490  -17.0419
            3   C8y C    19.5507  -17.7357
            4   C8y C    20.7525  -17.0419
            5   C8y C    20.7525  -15.6542
            6   C8y C    19.5507  -14.9604
            7   C5x C    21.9543  -17.7357
            8   C2y C    23.1560  -17.0419
            9   C1y C    23.1560  -15.6542
            10  C1z C    21.9543  -14.9604
            11  C2y C    24.3578  -17.7357
            12  C1z C    25.5595  -17.0419
            13  C1y C    25.5595  -15.6542
            14  C1x C    24.3578  -14.9604
            15  C5x C    26.7613  -17.7357
            16  C2y C    27.9631  -17.0419
            17  C2y C    27.9631  -15.6542
            18  C1y C    26.7613  -14.9604
            19  X   Cl   19.5507  -13.5729
            20  O1a O    19.5507  -19.1232
            21  O5x O    21.9543  -19.1234
            22  O1a O    24.3578  -19.1231
            23  O5x O    26.7613  -19.1233
            24  C5a C    29.1873  -17.7490
            25  O1a O    29.1873  -14.9471
            26  N1a N    30.3840  -17.0583
            27  O5a O    29.1869  -19.1233
            28  O1a O    20.7525  -14.2665
            29  C1a C    21.9543  -13.0870
            30  N1c N    26.7613  -13.5728
            31  O1a O    25.5595  -18.4295
            32  C1a C    25.5468  -12.8715
            33  C1a C    27.9504  -12.8862
            34  X   Cl   33.0400  -15.6100
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1


entry: D02256
name: --- - Calcium chloride hydrate (JP15) - Calcium chloride (USP) - Conclyte-Ca (TN)
formula: CaCl2. 2H2O
activity: Replenisher [calcium]
remark: Therapeutic category: 3215
comment: Component of Opeguard MA (TN), Miopin (TN), Ringer's solution [DR:D05329]
kcf:
ATOM        5
            1   Z   Ca   13.5407  -14.3856
            2   X   Cl   12.0007  -14.4498
            3   X   Cl   15.3607  -14.3856
            4   O0  O    19.1865  -14.2095
            5   O0  O    19.1865  -14.2095
BOND        2
            1     1   2 1
            2     1   3 1


entry: D02257
name: --- - Calcium acetate (JAN) - Calcium acetate monohydrate
formula: (C2H3O2)2. H2O. Ca
remark: Therapeutic category: 3259
kcf:
ATOM        10
            1   C6a C    24.1403  -15.4950
            2   C1a C    22.9306  -16.1986
            3   O6a O    24.1344  -14.0935
            4   O0  O    25.3496  -16.1986 #-
            5   Z   Ca   28.3631  -15.2867 #2+
            6   O0  O    32.7600  -15.2600
            7   C6a C    24.1403  -15.4950
            8   C1a C    22.9306  -16.1986
            9   O6a O    24.1344  -14.0935
            10  O0  O    25.3496  -16.1986 #-
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     7   8 1
            5     7   9 2
            6     7  10 1


entry: D02258
name: --- - Atorvastatin calcium hydrate (JAN) - Lipitor (TN)
formula: 3H2O. (C33H34FN2O5)2. Ca
remark: Therapeutic category: 2189
kcf:
ATOM        86
            1   C8y C    22.6759  -21.0892
            2   C8y C    24.0739  -21.0892
            3   C8y C    24.4932  -19.7378
            4   N4y N    23.3749  -18.9456
            5   C8y C    22.2100  -19.7378
            6   C8y C    21.8371  -22.2075
            7   C1c C    25.7980  -19.3184
            8   C8y C    20.9052  -19.3184
            9   C1b C    23.3749  -17.5477
            10  C1b C    24.5865  -16.8487
            11  C1c C    24.5865  -15.4508
            12  O1a O    25.7980  -14.7519
            13  C1b C    23.3749  -14.7519
            14  C1c C    23.3749  -13.3539
            15  C1b C    24.5865  -12.6550
            16  O1a O    22.1634  -12.6550
            17  C6a C    25.9844  -12.6550
            18  O0  O    26.6834  -13.8666 #-
            19  O6a O    26.6834  -11.4435
            20  C8x C    20.6256  -17.9205
            21  C8x C    19.2743  -17.5011
            22  C8y C    18.2492  -18.4331
            23  C8x C    18.5288  -19.8310
            24  C8x C    19.8800  -20.2504
            25  C1a C    26.8697  -20.2504
            26  C1a C    26.1241  -17.9205
            27  X   F    16.8979  -18.0137
            28  C5a C    24.8881  -22.1939
            29  N1b N    26.2874  -22.1939
            30  O5a O    24.2674  -23.4227
            31  C8y C    26.9855  -23.4031
            32  C8x C    26.3066  -24.5794
            33  C8x C    27.0062  -25.7913
            34  C8x C    28.4055  -25.7912
            35  C8x C    29.0846  -24.6148
            36  C8x C    28.3848  -23.4030
            37  C8x C    20.4310  -22.1443
            38  C8x C    19.6783  -23.3240
            39  C8x C    20.3236  -24.6356
            40  C8x C    21.7318  -24.6282
            41  C8x C    22.4845  -23.4486
            42  Z   Ca   31.9955  -16.4087 #2+
            43  O0  O    33.3743  -18.9605
            44  C8y C    22.6759  -21.0892
            45  C8y C    24.0739  -21.0892
            46  C8y C    24.4932  -19.7378
            47  N4y N    23.3749  -18.9456
            48  C8y C    22.2100  -19.7378
            49  C8y C    20.9052  -19.3184
            50  C8x C    20.6256  -17.9205
            51  C8x C    19.2743  -17.5011
            52  C8y C    18.2492  -18.4331
            53  C8x C    18.5288  -19.8310
            54  C8x C    19.8800  -20.2504
            55  X   F    16.8979  -18.0137
            56  C1b C    23.3749  -17.5477
            57  C1b C    24.5865  -16.8487
            58  C1c C    24.5865  -15.4508
            59  O1a O    25.7980  -14.7519
            60  C1b C    23.3749  -14.7519
            61  C1c C    23.3749  -13.3539
            62  C1b C    24.5865  -12.6550
            63  C6a C    25.9844  -12.6550
            64  O0  O    26.6834  -13.8666 #-
            65  O6a O    26.6834  -11.4435
            66  O1a O    22.1634  -12.6550
            67  C1c C    25.7980  -19.3184
            68  C1a C    26.8697  -20.2504
            69  C1a C    26.1241  -17.9205
            70  C5a C    24.8881  -22.1939
            71  N1b N    26.2874  -22.1939
            72  C8y C    26.9855  -23.4031
            73  C8x C    26.3066  -24.5794
            74  C8x C    27.0062  -25.7913
            75  C8x C    28.4055  -25.7912
            76  C8x C    29.0846  -24.6148
            77  C8x C    28.3848  -23.4030
            78  O5a O    24.2674  -23.4227
            79  C8y C    21.8371  -22.2075
            80  C8x C    20.4310  -22.1443
            81  C8x C    19.6783  -23.3240
            82  C8x C    20.3236  -24.6356
            83  C8x C    21.7318  -24.6282
            84  C8x C    22.4845  -23.4486
            85  O0  O    33.3743  -18.9605
            86  O0  O    33.3743  -18.9605
BOND        88
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   11  10 1 #Down
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   17  19 2
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26    7  25 1
            27    7  26 1
            28   22  27 1
            29    2  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39    6  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44    6  41 1
            45   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  48 1
            49   44  48 2
            50   44  79 1
            51   46  67 1
            52   48  49 1
            53   47  56 1
            54   56  57 1
            55   58  57 1 #Down
            56   58  59 1
            57   58  60 1
            58   60  61 1
            59   61  62 1
            60   61  66 1 #Up
            61   62  63 1
            62   63  64 1
            63   63  65 2
            64   49  50 2
            65   50  51 1
            66   51  52 2
            67   52  53 1
            68   53  54 2
            69   49  54 1
            70   67  68 1
            71   67  69 1
            72   52  55 1
            73   45  70 1
            74   70  71 1
            75   70  78 2
            76   71  72 1
            77   72  73 2
            78   73  74 1
            79   74  75 2
            80   75  76 1
            81   76  77 2
            82   72  77 1
            83   79  80 2
            84   80  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 2
            88   79  84 1


entry: D02259
name: --- - Sodium iodide I 131 (JP15/USP) - Iodotope (TN)
formula: NaI
activity: Antineoplastic; Diagnostic aid [thyroid function determination]; Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        2
            1   X   I    26.2874  -18.1286
            2   Z   Na   27.6874  -18.1286
BOND        1
            1     1   2 1


entry: D02260
name: --- - Paroxetine hydrochloride hydrate (JAN) - Paxil (TN)
formula: (C19H20FNO3. HCl)2. H2O
remark: Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        51
            1   C1y C    25.0350  -20.1807
            2   C1y C    23.8240  -20.8768
            3   C8y C    25.0407  -18.7767
            4   C1x C    26.2458  -20.8768
            5   C1b C    22.6130  -20.1807
            6   C1x C    23.8240  -22.2809
            7   C8x C    26.2517  -18.0806
            8   C8x C    23.8297  -18.0806
            9   C1x C    26.2458  -22.2809
            10  O2a O    21.3960  -20.8768
            11  N1x N    25.0350  -22.9772
            12  C8x C    26.2517  -16.6823
            13  C8x C    23.8297  -16.6765
            14  C8y C    20.1850  -20.1748
            15  C8y C    25.0407  -15.9802
            16  C8x C    20.1910  -18.7826
            17  C8x C    18.9800  -20.8828
            18  X   F    25.0465  -14.5821
            19  C8y C    18.9857  -18.0806
            20  C8x C    17.7690  -20.1807
            21  C8y C    17.7690  -18.7826
            22  O2x O    18.6992  -16.7057
            23  O2x O    16.7276  -17.8407
            24  C1x C    17.3009  -16.5537
            25  X   Cl   29.0085  -19.1879
            26  O0  O    33.5966  -19.1842
            27  C1y C    25.0350  -20.1807
            28  C1y C    23.8240  -20.8768
            29  C1b C    22.6130  -20.1807
            30  O2a O    21.3960  -20.8768
            31  C8y C    20.1850  -20.1748
            32  C8x C    20.1910  -18.7826
            33  C8y C    18.9857  -18.0806
            34  C8y C    17.7690  -18.7826
            35  C8x C    17.7690  -20.1807
            36  C8x C    18.9800  -20.8828
            37  O2x O    16.7276  -17.8407
            38  C1x C    17.3009  -16.5537
            39  O2x O    18.6992  -16.7057
            40  C1x C    23.8240  -22.2809
            41  N1x N    25.0350  -22.9772
            42  C1x C    26.2458  -22.2809
            43  C1x C    26.2458  -20.8768
            44  C8y C    25.0407  -18.7767
            45  C8x C    26.2517  -18.0806
            46  C8x C    26.2517  -16.6823
            47  C8y C    25.0407  -15.9802
            48  C8x C    23.8297  -16.6765
            49  C8x C    23.8297  -18.0806
            50  X   F    25.0465  -14.5821
            51  X   Cl   29.0085  -19.1879
BOND        54
            1    13  15 1
            2    20  21 1
            3    23  24 1
            4     1   2 1
            5     1   3 1 #Down
            6     1   4 1
            7     2   5 1 #Up
            8     2   6 1
            9     3   7 2
            10    3   8 1
            11    4   9 1
            12    5  10 1
            13    6  11 1
            14    7  12 1
            15    8  13 2
            16   10  14 1
            17   12  15 2
            18   14  16 2
            19   14  17 1
            20   15  18 1
            21   16  19 1
            22   17  20 2
            23   19  21 2
            24   19  22 1
            25   21  23 1
            26   22  24 1
            27    9  11 1
            28   48  47 1
            29   35  34 1
            30   37  38 1
            31   27  28 1
            32   27  44 1 #Down
            33   27  43 1
            34   28  29 1 #Up
            35   28  40 1
            36   44  45 2
            37   44  49 1
            38   43  42 1
            39   29  30 1
            40   40  41 1
            41   45  46 1
            42   49  48 2
            43   30  31 1
            44   46  47 2
            45   31  32 2
            46   31  36 1
            47   47  50 1
            48   32  33 1
            49   36  35 2
            50   33  34 2
            51   33  39 1
            52   34  37 1
            53   39  38 1
            54   42  41 1


entry: D02261
name: --- - Quinine hydrochloride (JP15) - Quinine hydrochloride (TN)
formula: C20H24N2O2. 2H2O. HCl
remark: Therapeutic category: 6415
kcf:
ATOM        27
            1   C8y C    23.7437  -21.4151
            2   C8y C    24.9610  -20.7186
            3   C8y C    23.7377  -22.8141
            4   C8x C    22.5380  -20.7127
            5   C1c C    24.9669  -19.3196
            6   C8x C    26.1726  -21.4211
            7   C8x C    22.5380  -23.5163
            8   N5x N    24.9493  -23.5163
            9   C8y C    21.3205  -21.4151
            10  C1y C    26.1843  -18.6232
            11  O1a O    23.7554  -18.6115
            12  C8x C    26.1668  -22.8256
            13  C8x C    21.3205  -22.8141
            14  O2a O    20.1089  -20.7127
            15  N1y N    27.6184  -17.7511
            16  C1x C    25.4527  -17.5871
            17  C1a C    20.1089  -19.3139
            18  C1x C    27.6184  -16.5161
            19  C1x C    29.1167  -18.5529
            20  C1y C    26.8632  -16.7502
            21  C1y C    26.8692  -15.7611
            22  C1x C    28.4202  -17.4468
            23  C2b C    26.3423  -14.4618
            24  C2a C    27.2027  -13.3554
            25  X   Cl   31.0568  -23.0068
            26  O0  O    31.2434  -20.6967
            27  O0  O    31.2434  -20.6967
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1


entry: D02262
name: --- - Quinine sulfate (JP15/USP) - Coco-quinine (TN)
formula: (C20H24N2O2)2. H2SO4. 2H2O
activity: Antimalarial
remark: Therapeutic category: 6415
kcf:
ATOM        55
            1   C8y C    23.3936  -20.3417
            2   C8y C    24.6109  -19.6453
            3   C8y C    23.3876  -21.7407
            4   C8x C    22.1879  -19.6393
            5   C1c C    24.6168  -18.2463
            6   C8x C    25.8224  -20.3476
            7   C8x C    22.1879  -22.4429
            8   N5x N    24.5992  -22.4429
            9   C8y C    20.9704  -20.3417
            10  C1y C    25.8341  -17.5499
            11  O1a O    23.4053  -17.5382
            12  C8x C    25.8166  -21.7522
            13  C8x C    20.9704  -21.7407
            14  O2a O    19.7588  -19.6393
            15  N1y N    27.2682  -16.6778
            16  C1x C    25.1026  -16.5138
            17  C1a C    19.7588  -18.2405
            18  C1x C    27.2682  -15.4428
            19  C1x C    28.7665  -17.4796
            20  C1y C    26.5130  -15.6768
            21  C1y C    26.5190  -14.6878
            22  C1x C    28.0700  -16.3734
            23  C2b C    25.9921  -13.3884
            24  C2a C    26.8525  -12.2821
            25  S4a S    32.4520  -15.1600
            26  O3c O    32.4520  -13.7600
            27  O3c O    32.4520  -16.5600
            28  O1d O    31.0519  -15.1600
            29  O1d O    33.8519  -15.1600
            30  O0  O    33.3200  -19.7400
            31  C8y C    23.3936  -20.3417
            32  C8y C    24.6109  -19.6453
            33  C1c C    24.6168  -18.2463
            34  C1y C    25.8341  -17.5499
            35  N1y N    27.2682  -16.6778
            36  C1x C    27.2682  -15.4428
            37  C1y C    26.5190  -14.6878
            38  C2b C    25.9921  -13.3884
            39  C2a C    26.8525  -12.2821
            40  C1y C    26.5130  -15.6768
            41  C1x C    25.1026  -16.5138
            42  C1x C    28.0700  -16.3734
            43  C1x C    28.7665  -17.4796
            44  O1a O    23.4053  -17.5382
            45  C8x C    25.8224  -20.3476
            46  C8x C    25.8166  -21.7522
            47  N5x N    24.5992  -22.4429
            48  C8y C    23.3876  -21.7407
            49  C8x C    22.1879  -22.4429
            50  C8x C    20.9704  -21.7407
            51  C8y C    20.9704  -20.3417
            52  C8x C    22.1879  -19.6393
            53  O2a O    19.7588  -19.6393
            54  C1a C    19.7588  -18.2405
            55  O0  O    33.3200  -19.7400
BOND        58
            1    25  26 2
            2    25  27 2
            3    25  28 1
            4    25  29 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     2   6 2
            10    3   7 2
            11    3   8 1
            12    4   9 1
            13    5  10 1
            14    5  11 1 #Up
            15    6  12 1
            16    7  13 1
            17    9  14 1
            18   10  15 1
            19   10  16 1
            20   14  17 1
            21   15  18 1
            22   15  19 1
            23   16  20 1
            24   18  21 1
            25   19  22 1
            26   21  23 1 #Up
            27   23  24 2
            28    8  12 2
            29    9  13 2
            30   20  21 1
            31   20  22 1
            32   31  32 1
            33   31  48 1
            34   31  52 2
            35   32  33 1
            36   32  45 2
            37   48  49 2
            38   48  47 1
            39   52  51 1
            40   33  34 1
            41   33  44 1 #Up
            42   45  46 1
            43   49  50 1
            44   51  53 1
            45   34  35 1
            46   34  41 1
            47   53  54 1
            48   35  36 1
            49   35  43 1
            50   41  40 1
            51   36  37 1
            52   43  42 1
            53   37  38 1 #Up
            54   38  39 2
            55   47  46 2
            56   51  50 2
            57   40  37 1
            58   40  42 1


entry: D02263
name: --- - Codein phosphate - guaifenesin mixt - Tussi-organidin NR (TN) - Brontex (TN)
formula: 2H3PO4. (C18H21NO3. CH4)2. C10H14O4. H2O
comment: Mixture of Codeine phosphate [DR:D02101] and Guaifenesin [DR:D00337]
kcf:
ATOM        71
            1   O0  O    37.7053  -17.6317
            2   C1z C    21.5462  -20.4298
            3   C8y C    21.5462  -19.1007
            4   C1y C    22.7354  -21.1293
            5   C1y C    20.4270  -21.0593
            6   C1x C    22.7354  -19.8002
            7   C8y C    20.4270  -18.4711
            8   C8y C    22.7354  -18.4711
            9   C1y C    23.8547  -20.4298
            10  C2x C    22.7354  -22.3884
            11  O2x O    19.0979  -19.7302
            12  C1y C    20.4270  -22.3884
            13  C1x C    24.9739  -19.8002
            14  C8y C    20.4270  -17.1420
            15  C1x C    23.8547  -19.1706
            16  C8x C    22.7354  -17.1420
            17  N1y N    24.9739  -21.1293
            18  C2x C    21.5462  -23.0880
            19  O1a O    19.3077  -23.0880
            20  C8x C    21.6162  -16.5124
            21  O2a O    19.3077  -16.5124
            22  C1a C    18.1185  -17.1420
            23  C1a C    26.3739  -21.1293
            24  P1b P    32.0391  -17.7016
            25  O3b O    32.0391  -16.3026
            26  O1c O    32.0391  -19.1007
            27  O1c O    33.3682  -17.7016
            28  O1c O    30.6401  -17.7016
            29  C8y C    31.8293  -22.7382
            30  C8x C    30.6401  -23.4377
            31  O2a O    33.0185  -23.4377
            32  C8y C    31.8293  -21.3392
            33  C8x C    29.3809  -22.7382
            34  C1b C    34.2076  -22.7382
            35  C8x C    30.6401  -20.6396
            36  C8x C    29.3809  -21.3392
            37  C1c C    35.4668  -23.4377
            38  C1b C    36.6560  -22.7382
            39  O1a O    35.4668  -24.8368
            40  O1a O    37.8452  -23.4377
            41  O2a O    33.0185  -20.6396
            42  C1a C    34.2076  -21.3392
            43  C0  C    26.3030  -20.7795
            44  C1z C    21.5462  -20.4298
            45  C8y C    21.5462  -19.1007
            46  C8y C    20.4270  -18.4711
            47  C8y C    20.4270  -17.1420
            48  C8x C    21.6162  -16.5124
            49  C8x C    22.7354  -17.1420
            50  C8y C    22.7354  -18.4711
            51  C1x C    23.8547  -19.1706
            52  C1y C    23.8547  -20.4298
            53  C1y C    22.7354  -21.1293
            54  C2x C    22.7354  -22.3884
            55  C2x C    21.5462  -23.0880
            56  C1y C    20.4270  -22.3884
            57  C1y C    20.4270  -21.0593
            58  O2x O    19.0979  -19.7302
            59  O1a O    19.3077  -23.0880
            60  N1y N    24.9739  -21.1293
            61  C1x C    24.9739  -19.8002
            62  C1x C    22.7354  -19.8002
            63  C1a C    26.3739  -21.1293
            64  O2a O    19.3077  -16.5124
            65  C1a C    18.1185  -17.1420
            66  C0  C    26.3030  -20.7795
            67  P1b P    32.0391  -17.7016
            68  O3b O    32.0391  -16.3026
            69  O1c O    32.0391  -19.1007
            70  O1c O    33.3682  -17.7016
            71  O1c O    30.6401  -17.7016
BOND        74
            1    29  30 2
            2    29  31 1
            3    29  32 1
            4    30  33 1
            5    31  34 1
            6    32  35 2
            7    33  36 2
            8    34  37 1
            9    37  38 1
            10   37  39 1
            11   38  40 1
            12   35  36 1
            13   32  41 1
            14   41  42 1
            15    2   3 1
            16    2   4 1
            17    2   5 1
            18    2   6 1 #Up
            19    3   7 2
            20    3   8 1
            21    4   9 1
            22    4  10 1
            23    5  11 1 #Down
            24    5  12 1
            25    6  13 1
            26    7  14 1
            27    8  15 1
            28    8  16 2
            29    9  17 1 #Up
            30   10  18 2
            31   12  19 1 #Down
            32   14  20 2
            33   14  21 1
            34   21  22 1
            35    7  11 1
            36    9  15 1
            37   12  18 1
            38   13  17 1
            39   16  20 1
            40   17  23 1
            41   44  45 1
            42   44  53 1
            43   44  57 1
            44   44  62 1 #Up
            45   45  46 2
            46   45  50 1
            47   53  52 1
            48   53  54 1
            49   57  58 1 #Down
            50   57  56 1
            51   62  61 1
            52   46  47 1
            53   50  51 1
            54   50  49 2
            55   52  60 1 #Up
            56   54  55 2
            57   56  59 1 #Down
            58   47  48 2
            59   47  64 1
            60   64  65 1
            61   46  58 1
            62   52  51 1
            63   56  55 1
            64   61  60 1
            65   49  48 1
            66   60  63 1
            67   24  25 2
            68   24  26 1
            69   24  27 1
            70   24  28 1
            71   67  68 2
            72   67  69 1
            73   67  70 1
            74   67  71 1


entry: D02264
name: --- - Glycyrrhizinate dipotassium (JAN) - Neubormitin (TN)
formula: C42H60O16. 2K
remark: Therapeutic category: 1319
kcf:
ATOM        60
            1   C1x C    29.4700  -17.3600
            2   C1y C    29.4700  -18.7600
            3   C1z C    30.6600  -19.4600
            4   C1y C    31.9200  -18.7600
            5   C1z C    31.9200  -17.3600
            6   C1x C    30.6600  -16.6600
            7   C1x C    33.1100  -19.4600
            8   C1x C    34.3000  -18.7600
            9   C1z C    34.3000  -17.3600
            10  C1y C    33.1100  -16.6600
            11  C1z C    35.5600  -16.6600
            12  C2y C    35.5600  -15.2600
            13  C2x C    34.3000  -14.5600
            14  C5x C    33.1100  -15.2600
            15  C1x C    36.7500  -17.3600
            16  C1x C    37.9400  -16.6600
            17  C1z C    37.9400  -15.2600
            18  C1y C    36.7500  -14.5600
            19  C1x C    39.2000  -14.5600
            20  C1x C    39.2000  -13.1600
            21  C1z C    37.9400  -12.4600
            22  C1x C    36.7500  -13.1600
            23  O2a O    28.2800  -16.6600
            24  C1y C    27.0200  -17.3600
            25  C1y C    27.0200  -18.7600
            26  O2a O    28.2800  -19.4600
            27  C1y C    25.8300  -16.6600
            28  C1y C    24.6400  -17.3600
            29  C1y C    24.6400  -18.7600
            30  O2x O    25.8300  -19.4600
            31  C6a C    39.2000  -11.7600
            32  O6a O    39.2000  -10.3600
            33  C1a C    36.7500  -11.7600
            34  O6a O    40.3900  -12.4600
            35  C1a C    39.2000  -15.9600
            36  C1a C    35.5600  -18.0600
            37  C1a C    31.9200  -15.9600
            38  C1a C    36.1900  -15.8900
            39  O5x O    31.9200  -14.5600
            40  C6a C    23.4500  -19.4600
            41  O1a O    25.8300  -15.2600
            42  O1a O    23.4500  -16.6600
            43  C1y C    28.2800  -14.2800
            44  O2x O    29.4700  -13.5800
            45  C1y C    29.4700  -12.1800
            46  C1y C    28.2800  -11.4800
            47  C1y C    27.0200  -12.1800
            48  C1y C    27.0200  -13.5800
            49  O1a O    25.8300  -11.4800
            50  C6a C    30.6600  -11.4800
            51  O1a O    28.2800  -10.0800
            52  O1a O    25.8300  -14.2800
            53  O0  O    22.2600  -18.7600 #-
            54  O6a O    23.4500  -20.8600
            55  O0  O    31.8500  -12.1800 #-
            56  O6a O    30.6600  -10.0800
            57  C1a C    30.6600  -21.1400
            58  C1a C    29.4700  -20.4400
            59  Z   K    33.4600  -12.2500 #+
            60  Z   K    20.6500  -18.7600 #+
BOND        64
            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 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Up
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1


entry: D02265
name: --- - Protoporphyrin disodium (JAN) - Prolmon (TN)
formula: C34H32N4O4. 2Na
remark: Therapeutic category: 3919
kcf:
ATOM        44
            1   C8y C    27.3321  -20.0855
            2   C8x C    26.0612  -20.6347
            3   N4x N    27.4334  -18.6957
            4   C8y C    28.6916  -20.6050
            5   C8y C    24.7613  -20.1100
            6   C8y C    28.7742  -18.3811
            7   C8y C    29.5145  -19.5493
            8   C8y C    23.5269  -20.7295
            9   N5x N    24.5399  -18.7320
            10  C8x C    29.2757  -17.1335
            11  N4x N    24.4384  -15.7498
            12  C8y C    22.5357  -19.8109
            13  C8y C    23.1805  -18.5116
            14  C8y C    28.7626  -15.8873
            15  C8y C    24.6110  -14.3717
            16  C8y C    23.0604  -15.9947
            17  C8x C    22.6257  -17.2830
            18  C8y C    29.3886  -14.6283
            19  N5x N    27.3904  -15.6716
            20  C8y C    23.3660  -13.7818
            21  C8x C    25.8702  -13.6990
            22  C8y C    22.4053  -14.7774
            23  C8y C    28.3988  -13.6676
            24  C8y C    27.1712  -14.3124
            25  C2b C    23.3472  -12.3736
            26  C1a C    21.0098  -14.7774
            27  C1a C    28.3871  -12.2662
            28  C2a C    24.5593  -11.6663
            29  C1b C    28.7247  -22.0836
            30  C1b C    29.9166  -22.8478
            31  C6a C    29.8872  -24.3181
            32  O6a O    31.1493  -25.0823
            33  O0  O    28.5957  -25.0315 #-
            34  C1b C    23.5349  -22.0386
            35  C1b C    22.1769  -22.7470
            36  C6a C    22.1849  -24.1261
            37  O0  O    20.9668  -24.7647 #-
            38  O6a O    23.3481  -24.8668
            39  C1a C    21.0593  -19.8069
            40  C1a C    30.8578  -19.5424
            41  C2b C    30.7886  -14.6283
            42  C2a C    31.4921  -15.8470
            43  Z   Na   18.9233  -24.7800 #+
            44  Z   Na   26.6233  -25.1300 #+
BOND        46
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21    1   2 2
            22    4  29 1
            23    1   3 1
            24   29  30 1
            25    1   4 1
            26   30  31 1
            27    2   5 1
            28   31  32 2
            29    3   6 1
            30   31  33 1
            31    4   7 2
            32    8  34 1
            33    5   8 1
            34   34  35 1
            35    5   9 2
            36   35  36 1
            37    6  10 2
            38   36  37 1
            39    8  12 2
            40   36  38 2
            41    9  13 1
            42   12  39 1
            43   10  14 1
            44    7  40 1
            45   18  41 1
            46   41  42 2


entry: D02266
name: --- - Cetraxate hydrochloride (JP15/USAN) - Neuer (TN)
formula: C17H23NO4. HCl
activity: Anti-ulcerative [gastrointestinal]
remark: Therapeutic category: 2329
kcf:
ATOM        23
            1   C1y C    24.1239  -17.0538
            2   C1x C    24.1239  -18.4549
            3   C1x C    22.9076  -19.1555
            4   C1y C    21.6984  -18.4549
            5   C1x C    21.6984  -17.0538
            6   C1x C    22.9076  -16.3532
            7   C1b C    20.4844  -19.1545
            8   N1a N    19.2716  -18.4530
            9   C7a C    25.3370  -16.3525
            10  O7a O    26.5506  -17.0524
            11  O7a O    25.3362  -14.9515
            12  C8y C    27.7638  -16.3513
            13  C8x C    28.9711  -17.0509
            14  C8x C    30.1842  -16.3496
            15  C8y C    30.1835  -14.9486
            16  C8x C    28.9698  -14.2487
            17  C8x C    27.7567  -14.9498
            18  C1b C    31.3914  -14.2445
            19  C1b C    32.6014  -14.9379
            20  C6a C    33.8115  -14.2373
            21  O6a O    35.0215  -14.9309
            22  O6a O    33.8085  -12.8100
            23  X   Cl   32.4329  -18.6898
BOND        23
            1     9  11 2
            2     5   6 1
            3    10  12 1
            4     6   1 1
            5     4   7 1 #Down
            6     1   2 1
            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    1   9 1 #Up
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22    4   5 1
            23   20  22 2


entry: D02267
name: --- - Foscarnet sodium hydrate (JAN) - Trisodium phosphonoformate hexahydrate - Foscavir (TN)
formula: CO5P. 6H2O. 3Na
remark: Therapeutic category: 6250
kcf:
ATOM        16
            1   P1b P    32.1645  -15.8085
            2   C6a C    30.9987  -16.4846
            3   O3b O    33.3184  -15.1324
            4   O0  O    32.9746  -16.9683 #-
            5   O0  O    31.2027  -14.5146 #-
            6   O6a O    30.9987  -17.8251
            7   O0  O    29.8331  -15.8085 #-
            8   Z   Na   29.4542  -13.3838 #+
            9   Z   Na   27.6940  -15.8494 #+
            10  Z   Na   34.9563  -17.1199 #+
            11  O0  O    37.2400  -15.0500
            12  O0  O    37.2400  -15.0500
            13  O0  O    37.2400  -15.0500
            14  O0  O    37.2400  -15.0500
            15  O0  O    37.2400  -15.0500
            16  O0  O    37.2400  -15.0500
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1


entry: D02268
name: --- - Dihydroergotoxine mesilate (JP15) - Ergoloid mesylates (USP) - Inorter (TN) - Circanol (TN)
formula: C28H34N5O5R. CH4SO3
activity: Cognition adjuvant
remark: Same as: C14055 Therapeutic category: 2190
comment:
Dihydroergocornine (R = -CH(CH3)2) [CPD:C14053] Dihydroergocristine (R = -CH2C6H5) Dihydro-alpha-ergocryptine (R = -CH2CH(CH3)2) [CPD:C13167] Dihydro-beta-ergocryptine (R = -CH(CH3)CH2CH3) [CPD:C14054]

kcf:
ATOM        44
            1   C1z C    21.0670  -14.5003
            2   N1y N    21.0670  -15.8037
            3   C1y C    22.1842  -13.8021
            4   O2x O    19.9033  -13.8021
            5   O1a O    21.0205  -12.6603
            6   C1y C    22.1842  -16.4553
            7   C5x C    18.7395  -15.8037
            8   N1y N    23.3479  -14.5003
            9   C1x C    22.1842  -12.4986
            10  C1z C    18.7395  -14.5003
            11  C5x C    23.3479  -15.7571
            12  O5x O    17.8551  -16.6882
            13  C1x C    24.4186  -13.8486
            14  C1x C    24.4186  -12.4986
            15  N1b N    17.1102  -13.7555
            16  C1c C    18.7395  -12.0072
            17  O5x O    24.4186  -16.4553
            18  C5a C    15.6206  -14.4537
            19  C1y C    15.6206  -15.8037
            20  O5a O    14.4569  -13.8021
            21  C1x C    14.4569  -16.4553
            22  C1x C    16.7379  -16.4553
            23  C1y C    14.4569  -17.7588
            24  N1y N    16.7379  -17.7588
            25  C8y C    13.3397  -18.3640
            26  C1y C    15.6206  -18.4105
            27  C1a C    17.9016  -18.4105
            28  C8y C    13.3397  -19.7139
            29  C8x C    12.2225  -17.7588
            30  C1x C    15.6206  -19.7139
            31  C8y C    14.4569  -20.3656
            32  C8y C    12.2225  -20.3656
            33  C8x C    11.1053  -18.3640
            34  C8x C    14.4569  -21.6690
            35  N4x N    12.2225  -21.6690
            36  C8x C    11.1053  -19.7139
            37  C1a C    19.9498  -11.3090
            38  C1a C    17.5757  -11.3090
            39  R   R    22.1927  -17.8508
            40  S4a S    31.0356  -16.5909
            41  C1a C    29.6355  -16.5909
            42  O1d O    32.4357  -16.5909
            43  O3c O    31.0356  -15.1909
            44  O3c O    31.0356  -17.9910
BOND        49
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   40  41 1
            47   40  42 1
            48   40  43 2
            49   40  44 2


entry: D02269
name: --- - Kitasamycin (JP15/USAN) - Leucomycin (TN)
formula: C35H57NO13(R1)(R2)
activity: Antibacterial
remark: Same as: C14064 Therapeutic category: 6143
comment:
Leucomycin A1 (R1 = -H, R2 = -COCH2CH(CH3)2) [CPD:C14056] Leucomycin A3 (R1 = -COCH3, R2 = -COCH2CH(CH3)2) [DR:D01235] Leucomycin A4 (R1 = -COCH3, R2 = -CO(CH2)2CH3) [CPD:C14057] Leucomycin A5 (R1 = -H, R2 = -CO(CH2)2CH3) [CPD:C14058] Leucomycin A6 (R1=-COCH3, R2=-COCH2CH3) [CPD:C14059] Leucomycin A7 (R1=-H, R2=-COCH2CH3) [CPD:C14060] Leucomycin A8 (R1=-COCH3, R2=-COCH3) [CPD:C14061] Leucomycin A9 (R1=-H, R2=-COCH3) [CPD:C14062] Leucomycin A13 (R1=-H, R2=-CO(CH2)4CH3) [CPD:C14063] Leucomycin V (R1=-H, R2=-H) [CPD:C13103]

kcf:
ATOM        51
            1   C1y C    22.8714  -20.8617
            2   C1y C    23.9443  -21.5148
            3   O2a O    21.7518  -21.5148
            4   C1y C    22.8714  -19.6021
            5   C1y C    25.0639  -20.8617
            6   N1c N    23.9443  -22.7743
            7   C1y C    20.6789  -22.1679
            8   O2x O    23.9443  -18.9957
            9   C1y C    25.0639  -19.6021
            10  O1a O    26.1369  -21.5148
            11  C1a C    25.0173  -23.4274
            12  C1a C    22.8714  -23.4274
            13  C1x C    20.6789  -23.3807
            14  O2x O    19.5593  -21.5148
            15  O2a O    27.2565  -17.0364
            16  C1z C    19.5593  -24.0338
            17  C1y C    18.4863  -22.1679
            18  C1y C    23.8977  -13.4443
            19  C1y C    18.4863  -23.3807
            20  C1a C    18.7196  -25.2467
            21  O1a O    20.4456  -25.3867
            22  C1a C    17.4134  -21.5148
            23  C1y C    23.8977  -12.1381
            24  C1y C    22.7781  -14.0974
            25  O2a O    17.4134  -24.0338
            26  C1x C    22.7315  -11.5316
            27  C1b C    24.9706  -11.5316
            28  C1y C    22.7781  -15.4502
            29  O2a O    21.6119  -13.4909
            30  C1y C    22.7315  -10.2254
            31  C4a C    26.0436  -12.1381
            32  C1x C    21.6585  -16.0566
            33  C1y C    21.6585   -9.6190
            34  C1a C    23.8510   -9.6190
            35  O4a O    27.1632  -11.4850
            36  C7x C    20.4923  -15.4035
            37  C2x C    20.5389  -10.2254
            38  O1a O    21.6585   -8.3594
            39  O7x O    19.3727  -16.0566
            40  O7x O    20.4923  -14.1440
            41  C2x C    20.5389  -11.5316
            42  C1y C    18.2531  -15.3102
            43  C2x C    19.4193  -12.1381
            44  C1x C    18.2531  -14.0507
            45  C1a C    17.1335  -15.9633
            46  C2x C    19.4193  -13.4909
            47  C1a C    21.6119  -12.2314
            48  O2a O    23.8977  -16.1033
            49  C1a C    21.7518  -18.9957
            50  Z   R#   15.6886  -23.3586
            51  Z   R#   23.8914  -17.4994
BOND        53
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   48  51 1


entry: D02270
name: --- - Viomycin sulfate (JAN) - Viomycin sulfate (TN)
formula: C25H43N13O10. xH2SO4
remark: Therapeutic category: 6165
kcf:
ATOM        53
            1   N1x N    15.4000   -5.6000
            2   C5x C    15.4000   -7.0000
            3   O5x O    16.6124   -7.7000
            4   O5x O    17.7549   -7.0000
            5   C1y C    16.6124   -4.9000
            6   C1y C    14.1876   -7.7000
            7   C1x C    14.1876  -10.1500
            8   N1x N    15.4000  -10.8500
            9   C5x C    16.6124  -10.1500
            10  C1y C    17.8249  -10.8500
            11  N1x N    19.0373  -10.1500
            12  O5x O    19.0373   -7.7000
            13  C1b C    16.6124   -3.5002
            14  O1a O    17.8080   -2.8098
            15  C5x C    17.8079   -5.5904
            16  N1x N    18.9953   -4.9049
            17  C1y C    20.1865   -5.5929
            18  C5x C    20.1865   -6.9997
            19  C1b C    21.3760   -4.9062
            20  O1a O    22.5661   -5.5935
            21  N1x N    21.3870   -7.6742
            22  C2y C    21.4032  -10.1499
            23  N1b N    12.9921   -7.0096
            24  C5a C    11.8076   -7.7000
            25  C1b C    10.5951   -7.0000
            26  C1c C     9.3827   -7.7000
            27  C1b C     8.1703   -7.0000
            28  C1b C     6.9578   -7.7000
            29  C1b C     5.7454   -7.0000
            30  N1a N     4.5330   -7.7000
            31  O5a O    11.8105   -9.0999
            32  N1a N     9.3827   -9.1000
            33  O5x O    16.6124   -8.7502
            34  C5x C    20.2518  -10.8512
            35  C2b C    22.6388  -10.8389
            36  N1b N    23.8145  -10.1364
            37  C5a C    25.0319  -10.8152
            38  N1a N    26.2384  -10.0941
            39  O5a O    25.0527  -12.2500
            40  O5x O    20.1981  -12.2495
            41  C1y C    17.8249  -12.5298
            42  C1x C    16.6314  -13.2191
            43  C1y C    16.6316  -14.6191
            44  N1x N    17.8441  -15.3189
            45  C2y C    19.0377  -14.6296
            46  N1x N    19.0375  -13.2296
            47  N2a N    20.2522  -15.3305
            48  O1a O    15.4362  -15.3099
            49  S4a S     7.1820  -13.6900
            50  O3c O     7.1820  -12.2900
            51  O3c O     7.1820  -15.0900
            52  O1d O     5.7819  -13.6900
            53  O1d O     8.5819  -13.6900
BOND        53
            1     1   2 1
            2     2   3 2
            3     1   5 1
            4     2   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  13 1 #Up
            11   13  14 1
            12    5  15 1
            13   15  16 1
            14   15   4 2
            15   16  17 1
            16   17  18 1
            17   19  20 1
            18   17  19 1 #Up
            19   12  18 2
            20   18  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  31 2
            31   26  32 1 #Up
            32    9  33 2
            33   11  34 1
            34   34  22 1
            35   22  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   37  39 2
            40   34  40 2
            41   10  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   41  46 1
            48   45  47 2
            49   43  48 1 #Up
            50   49  50 2
            51   49  51 2
            52   49  52 1
            53   49  53 1


entry: D02271
name: --- - Morphine hydrochloride (JP15) - Morphine hydrochloride trihydrate - Anpec (TN)
formula: C17H19NO3. 3H2O. HCl
remark: Therapeutic category: 8114
comment: Component of Morphine and Atropin (TN)
kcf:
ATOM        25
            1   C1z C    22.3198  -17.6556
            2   C8y C    22.3141  -16.3476
            3   C1y C    23.4476  -18.3183
            4   C1y C    21.1106  -18.3007
            5   C1x C    23.4419  -16.9929
            6   C8y C    21.1747  -15.6908
            7   C8y C    23.4476  -15.6908
            8   C1y C    24.5870  -17.6613
            9   C2x C    23.4419  -19.6204
            10  O2x O    19.8669  -16.9058
            11  C1y C    21.1689  -19.6030
            12  C1x C    25.7847  -17.0045
            13  C8y C    21.1747  -14.3771
            14  C1x C    24.5928  -16.3535
            15  C8x C    23.4476  -14.3771
            16  N1y N    25.7263  -18.3299
            17  C2x C    22.2966  -20.2714
            18  O1a O    20.0295  -20.2657
            19  C8x C    22.3198  -13.7144
            20  O1a O    20.0412  -13.7144
            21  C1a C    26.9994  -17.9811
            22  X   Cl   29.8899  -19.9500
            23  O0  O    29.6100  -15.3300
            24  O0  O    29.6100  -15.3300
            25  O0  O    29.6100  -15.3300
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1


entry: D02272
name: --- - Quinidine sulfate (JP15/USP) - Quinidex (TN)
formula: (C20H24N2O2)2. H2SO4. 2H2O
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2122
kcf:
ATOM        55
            1   C8y C    18.7495  -20.2913
            2   C8y C    19.9698  -19.5964
            3   C8y C    18.7436  -21.6926
            4   C8x C    17.5466  -19.5906
            5   C1c C    19.9756  -18.1951
            6   C8x C    21.1900  -20.3030
            7   C8x C    17.5466  -22.3991
            8   N5x N    19.9582  -22.4048
            9   C8y C    16.3263  -20.2913
            10  C1y C    21.2017  -17.4886
            11  O1a O    18.7612  -17.4770
            12  C8x C    21.1842  -21.7042
            13  C8x C    16.3263  -21.6926
            14  O2a O    15.1119  -19.5906
            15  N1y N    22.6381  -16.6129
            16  C1x C    20.4719  -16.4434
            17  C1a C    15.1119  -18.1893
            18  C1x C    22.6381  -15.3750
            19  C1x C    24.1386  -17.4185
            20  C1y C    21.8849  -15.6085
            21  C1y C    21.8907  -14.6218
            22  C1x C    23.4439  -16.3091
            23  C2b C    21.3536  -13.3197
            24  C2a C    22.2176  -12.2105
            25  S4a S    28.5527  -15.5227
            26  O1d O    29.9483  -15.5284
            27  O1d O    27.1573  -15.5227
            28  O3c O    28.5470  -16.9181
            29  O3c O    28.5470  -14.1214
            30  O0  O    29.3300  -20.0900
            31  C8y C    18.7495  -20.2913
            32  C8y C    19.9698  -19.5964
            33  C1c C    19.9756  -18.1951
            34  C1y C    21.2017  -17.4886
            35  N1y N    22.6381  -16.6129
            36  C1x C    22.6381  -15.3750
            37  C1y C    21.8907  -14.6218
            38  C2b C    21.3536  -13.3197
            39  C2a C    22.2176  -12.2105
            40  C1y C    21.8849  -15.6085
            41  C1x C    20.4719  -16.4434
            42  C1x C    23.4439  -16.3091
            43  C1x C    24.1386  -17.4185
            44  O1a O    18.7612  -17.4770
            45  C8x C    21.1900  -20.3030
            46  C8x C    21.1842  -21.7042
            47  N5x N    19.9582  -22.4048
            48  C8y C    18.7436  -21.6926
            49  C8x C    17.5466  -22.3991
            50  C8x C    16.3263  -21.6926
            51  C8y C    16.3263  -20.2913
            52  C8x C    17.5466  -19.5906
            53  O2a O    15.1119  -19.5906
            54  C1a C    15.1119  -18.1893
            55  O0  O    29.3300  -20.0900
BOND        58
            1    25  26 1
            2    25  27 1
            3    25  28 2
            4    25  29 2
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     2   6 2
            10    3   7 2
            11    3   8 1
            12    4   9 1
            13    5  10 1
            14    5  11 1 #Down
            15    6  12 1
            16    7  13 1
            17    9  14 1
            18   10  15 1
            19   10  16 1
            20   14  17 1
            21   15  18 1
            22   15  19 1
            23   16  20 1
            24   18  21 1
            25   19  22 1
            26   21  23 1 #Up
            27   23  24 2
            28    8  12 2
            29    9  13 2
            30   20  21 1
            31   20  22 1
            32   31  32 1
            33   31  48 1
            34   31  52 2
            35   32  33 1
            36   32  45 2
            37   48  49 2
            38   48  47 1
            39   52  51 1
            40   33  34 1
            41   33  44 1 #Down
            42   45  46 1
            43   49  50 1
            44   51  53 1
            45   34  35 1
            46   34  41 1
            47   53  54 1
            48   35  36 1
            49   35  43 1
            50   41  40 1
            51   36  37 1
            52   43  42 1
            53   37  38 1 #Up
            54   38  39 2
            55   47  46 2
            56   51  50 2
            57   40  37 1
            58   40  42 1


entry: D02273
name: --- - Isoproterenol sulfate - dexamethasone - atropine methybromide mixt - Stmerin-D (TN)
formula: C22H29FO5. (C11H17NO3)2. C18H26NO3. H2SO4. 2H2O. Br
remark: Therapeutic category: 2259
comment:
Mixture of Isoproterenol sulfate [DR:D02066], Atropine methylbromide [DR:D03814] and Dexamethasone [DR:D00292]

kcf:
ATOM        88
            1   C1z C     9.2415   -0.6719
            2   C1y C     9.9553   -1.0891
            3   C1z C     8.5277   -1.0788
            4   C1y C     9.2484    0.1557
            5   X   F     9.2346   -1.5029
            6   C1y C    10.6725   -0.6857
            7   C1x C     9.9553   -1.9098
            8   C2y C     8.5242   -1.9029
            9   C2x C     7.8208   -0.6684
            10  C1a C     8.5659   -0.2891
            11  C1x C     9.9691    0.5557
            12  O1a O     8.5415    0.5695
            13  C1z C    10.6794    0.1419
            14  C1x C    12.1036   -0.6960
            15  C1x C     9.2380   -2.3202
            16  C2x C     7.8208   -2.3167
            17  C2x C     7.1036   -1.0788
            18  C1z C    11.3967    0.5454
            19  C1a C    10.6901    0.8730
            20  C1y C    12.1105    0.1281
            21  C5x C     7.1036   -1.9029
            22  C5a C    11.4380    1.2833
            23  O1a O    12.1346    1.0454
            24  C1a C    12.8208    0.5316
            25  O5x O     6.3863   -2.3167
            26  C1b C    10.8243    1.6902
            27  O5a O    12.1036    1.6143
            28  O1a O    10.8656    2.4281
            29  C8y C     1.9161   -6.0884
            30  C8x C     1.9092   -5.2573
            31  C1c C     1.1954   -6.5056
            32  C8x C     2.6299   -6.5056
            33  C8y C     2.6299   -4.8470
            34  C1b C     0.4781   -6.0884
            35  O1a O     1.1954   -7.3332
            36  C8x C     3.3471   -6.0884
            37  C8y C     3.3471   -5.2573
            38  O1a O     2.6299   -4.0159
            39  N1b N    -0.2426   -6.5056
            40  O1a O     4.0568   -4.8470
            41  C1c C    -0.9639   -6.0884
            42  C1a C    -1.6736   -6.5056
            43  C1a C    -0.9639   -5.2573
            44  C1x C    -0.8342   -1.1189
            45  C1x C    -0.6480   -0.4181
            46  C1y C    -0.1301   -0.9319
            47  C1y C     0.0527   -0.2319
            48  N2y N    -0.6790    0.5344 #+
            49  C1x C     0.9707   -0.9353
            50  C1x C     0.8190   -0.2353
            51  C1a C    -0.6686    1.3419
            52  C1y C     1.5749   -1.2602
            53  O7a O     2.1962   -1.8016
            54  C7a C     2.9211   -1.7982
            55  C1c C     3.2763   -1.1706
            56  O7a O     3.2659   -2.4333
            57  C8y C     4.0081   -1.1671
            58  C1b C     2.9142   -0.5422
            59  C8x C     4.3701   -1.7947
            60  C8x C     4.3633   -0.5353
            61  O1a O     3.2728    0.0895
            62  C8x C     5.0984   -1.7913
            63  C8x C     5.0880   -0.5319
            64  C8x C     5.4578   -1.1637
            65  C1a C    -1.3959    0.9500
            66  S4a S     8.2750   -5.8333
            67  O3c O     8.2708   -6.6583
            68  O3c O     8.2708   -5.0083
            69  O1d O     9.1000   -5.8333
            70  O1d O     7.4500   -5.8333
            71  O0  O    11.5333   -5.8333
            72  X   Br   -3.3084    0.5833 #-
            73  C8y C     1.9161   -6.0884
            74  C8x C     1.9092   -5.2573
            75  C1c C     1.1954   -6.5056
            76  C8x C     2.6299   -6.5056
            77  C8y C     2.6299   -4.8470
            78  C1b C     0.4781   -6.0884
            79  O1a O     1.1954   -7.3332
            80  C8x C     3.3471   -6.0884
            81  C8y C     3.3471   -5.2573
            82  O1a O     2.6299   -4.0159
            83  N1b N    -0.2426   -6.5056
            84  O1a O     4.0568   -4.8470
            85  C1c C    -0.9639   -6.0884
            86  C1a C    -1.6736   -6.5056
            87  C1a C    -0.9639   -5.2573
            88  O0  O    11.5333   -5.8333
BOND        89
            1    33  37 1
            2    33  38 1
            3    34  39 1
            4    37  40 1
            5    39  41 1
            6    41  42 1
            7    41  43 1
            8    36  37 2
            9     4  11 1
            10    4  12 1 #Up
            11    6  13 1
            12    6  14 1
            13    7  15 1
            14    8  16 2
            15    9  17 2
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   16  21 1
            20   18  22 1 #Up
            21   18  23 1 #Down
            22   20  24 1 #Down
            23   21  25 2
            24   22  26 1
            25   22  27 2
            26   26  28 1
            27    8  15 1
            28   11  13 1
            29   17  21 1
            30   18  20 1
            31   46  48 1
            32   46  49 1
            33   47  50 1
            34   48  51 1
            35   49  52 1
            36   52  53 1 #Down
            37   53  54 1
            38   54  55 1
            39   54  56 2
            40   55  57 1
            41   55  58 1 #Down
            42   57  59 2
            43   57  60 1
            44   58  61 1
            45   59  62 1
            46   60  63 2
            47   62  64 2
            48   47  48 1
            49   50  52 1
            50   63  64 1
            51   48  65 1
            52   44  45 1
            53   44  46 1
            54   45  47 1
            55   66  67 2
            56   66  68 2
            57   66  69 1
            58   66  70 1
            59    1   2 1
            60    1   3 1
            61    1   4 1
            62    1   5 1 #Down
            63    2   6 1
            64    2   7 1
            65    3   8 1
            66    3   9 1
            67    3  10 1 #Up
            68   29  30 1
            69   29  31 1
            70   29  32 2
            71   30  33 2
            72   31  34 1
            73   31  35 1
            74   73  74 1
            75   73  75 1
            76   73  76 2
            77   74  77 2
            78   75  78 1
            79   75  79 1
            80   76  80 1
            81   77  81 1
            82   77  82 1
            83   78  83 1
            84   81  84 1
            85   83  85 1
            86   85  86 1
            87   85  87 1
            88   80  81 2
            89   32  36 1


entry: D02274
name: --- - Dantrolene sodium (JP15/USAN) - Dantrium (TN)
formula: (C14H9N4O5. Na)2. 7H2O
activity: Relaxant [skeletal mescle]
remark: Therapeutic category: 1229
kcf:
ATOM        55
            1   O0  O    34.0221  -15.2964
            2   C8y C    20.8070  -16.6600
            3   C8y C    19.5905  -15.9606
            4   O2x O    21.9470  -15.8312
            5   C8x C    21.2418  -17.9998
            6   C8x C    18.3741  -16.6600
            7   C8x C    19.5905  -14.5503
            8   C8y C    23.0871  -16.6600
            9   C8x C    22.6521  -17.9998
            10  C8x C    17.1578  -15.9606
            11  C8x C    18.3741  -13.8510
            12  C2b C    24.3033  -15.9606
            13  C8y C    17.1578  -14.5503
            14  N2b N    25.5257  -16.6600
            15  N2b N    15.9356  -13.8510 #+
            16  N1y N    26.8828  -15.9606
            17  O3a O    14.6724  -14.6441
            18  O0  O    15.9414  -12.4407 #-
            19  C1x C    28.0348  -16.5247
            20  C5x C    26.8948  -14.5503
            21  C5x C    28.9750  -15.4789
            22  N2x N    28.3167  -14.2624 #-
            23  O5x O    25.8547  -13.8914
            24  O5x O    30.2798  -15.4850
            25  Z   Na   28.2099  -12.8800 #+
            26  O0  O    34.0221  -15.2964
            27  O0  O    34.0221  -15.2964
            28  O0  O    34.0221  -15.2964
            29  O0  O    34.0221  -15.2964
            30  O0  O    34.0221  -15.2964
            31  O0  O    34.0221  -15.2964
            32  C8y C    20.8070  -16.6600
            33  C8y C    19.5905  -15.9606
            34  C8x C    18.3741  -16.6600
            35  C8x C    17.1578  -15.9606
            36  C8y C    17.1578  -14.5503
            37  N2b N    15.9356  -13.8510 #+
            38  O3a O    14.6724  -14.6441
            39  O0  O    15.9414  -12.4407 #-
            40  C8x C    18.3741  -13.8510
            41  C8x C    19.5905  -14.5503
            42  O2x O    21.9470  -15.8312
            43  C8y C    23.0871  -16.6600
            44  C2b C    24.3033  -15.9606
            45  N2b N    25.5257  -16.6600
            46  N1y N    26.8828  -15.9606
            47  C1x C    28.0348  -16.5247
            48  C5x C    28.9750  -15.4789
            49  O5x O    30.2798  -15.4850
            50  N2x N    28.3167  -14.2624 #-
            51  C5x C    26.8948  -14.5503
            52  O5x O    25.8547  -13.8914
            53  C8x C    22.6521  -17.9998
            54  C8x C    21.2418  -17.9998
            55  Z   Na   28.2099  -12.8800 #+
BOND        50
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     7  11 2
            10    8  12 1
            11   10  13 2
            12   12  14 2
            13   13  15 1
            14   14  16 1
            15   15  17 2
            16   15  18 1
            17   16  19 1
            18   16  20 1
            19   19  21 1
            20   20  22 1
            21   20  23 2
            22   21  24 2
            23    8   9 2
            24   11  13 1
            25   21  22 1
            26   32  33 1
            27   32  42 1
            28   32  54 2
            29   33  34 2
            30   33  41 1
            31   42  43 1
            32   54  53 1
            33   34  35 1
            34   41  40 2
            35   43  44 1
            36   35  36 2
            37   44  45 2
            38   36  37 1
            39   45  46 1
            40   37  38 2
            41   37  39 1
            42   46  47 1
            43   46  51 1
            44   47  48 1
            45   51  50 1
            46   51  52 2
            47   48  49 2
            48   43  53 2
            49   40  36 1
            50   48  50 1


entry: D02275
name: --- - Suxamethonium chloride (JP15) - Succin (TN)
formula: C14H30N2O4. 2H2O. 2Cl
remark: Therapeutic category: 1224
kcf:
ATOM        24
            1   O0  O    36.1482  -17.7472
            2   N1d N    17.1667  -17.6692 #+
            3   C1b C    18.3814  -18.3641
            4   C1b C    19.5960  -17.6633
            5   O7a O    20.8048  -18.3524
            6   C7a C    22.0193  -17.6576
            7   C1b C    23.2341  -18.3467
            8   O7a O    22.0835  -16.2502
            9   C1b C    24.4426  -17.6459
            10  C7a C    25.6573  -18.3407
            11  O7a O    26.8661  -17.6400
            12  O7a O    25.7156  -19.7422
            13  C1b C    28.0807  -18.3350
            14  C1b C    29.2954  -17.6342
            15  N1d N    30.5099  -18.3350 #+
            16  C1a C    31.7231  -19.0355
            17  C1a C    31.2106  -17.1209
            18  C1a C    29.8105  -19.5468
            19  C1a C    15.9535  -16.9688
            20  C1a C    16.4754  -18.8721
            21  C1a C    17.8716  -16.4430
            22  X   Cl   29.6335  -15.1291 #-
            23  X   Cl   16.9274  -14.7027 #-
            24  O0  O    36.1482  -17.7472
BOND        19
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   15  17 1
            16   15  18 1
            17    2  19 1
            18    2  20 1
            19    2  21 1


entry: D02276
name: --- - Monoethanolamine oleate (JAN) - Ethanolamine oleate (USAN) - Ethamolin (TN) - Oldamin (TN)
formula: C18H34O2. C2H7NO
activity: Sclerosing agent
remark: Therapeutic category: 3329
comment: Equal mole compound of Monoethanolamine [DR:D05074] and Oleic acid [DR:D02315]
kcf:
ATOM        24
            1   C1b C    19.2324  -16.1333
            2   C1b C    20.4421  -16.8369
            3   C1b C    18.0225  -16.8369
            4   C2b C    21.6580  -16.1333
            5   C1b C    16.8066  -16.1333
            6   C2b C    23.0592  -16.1333
            7   C1b C    15.6030  -16.8369
            8   C1b C    24.2691  -16.8369
            9   C1b C    14.3930  -16.1333
            10  C1b C    25.4789  -16.1333
            11  C1b C    13.1833  -16.8369
            12  C1b C    26.6948  -16.8369
            13  C6a C    11.9735  -16.1333
            14  C1b C    27.8984  -16.1333
            15  O6a O    10.7636  -16.8369
            16  O6a O    11.9735  -14.7320
            17  C1b C    29.1083  -16.8369
            18  C1b C    30.3181  -16.1333
            19  C1b C    31.5278  -16.8369
            20  C1a C    32.7377  -16.1333
            21  O1a O    10.8501  -19.3669
            22  C1b C    12.0625  -18.6669
            23  C1b C    13.2750  -19.3669
            24  N1a N    14.4874  -18.6669
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   21  22 1
            21   22  23 1
            22   23  24 1


entry: D02277
name: --- - Sodium benzoate (JP15/NF) - Sodium benzoate (TN)
formula: C7H5O2. Na
activity: Antihyperammonemic; Pharmaceutic aid [antifungal agent]
remark: Therapeutic category: 7319
comment: Component of Ammonul (TN)
kcf:
ATOM        10
            1   C8y C    27.6407  -17.7513
            2   C8x C    28.8535  -18.4510
            3   C8x C    26.4279  -18.4510
            4   C6a C    27.6407  -16.3519
            5   C8x C    28.8535  -19.8505
            6   C8x C    26.4279  -19.8505
            7   O0  O    26.4745  -15.6522 #-
            8   O6a O    28.8535  -15.6522
            9   C8x C    27.6407  -20.5502
            10  Z   Na   23.9400  -15.6100 #+
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1


entry: D02278
name: --- - L-Lysine acetate (JAN) - Lysine acetate (USP) - L-Lysine monoacetate
formula: C6H14N2O2. C2H4O2
activity: Amino acid
comment: Component of Baliamine-F (TN)
kcf:
ATOM        14
            1   C1c C    21.1601  -19.4482
            2   C1b C    22.3753  -18.7704
            3   C6a C    20.0092  -18.7003
            4   N1a N    21.2009  -20.8561
            5   C1b C    23.5846  -19.4832
            6   O6a O    18.7824  -19.3840
            7   O6a O    20.0091  -17.2981
            8   C1b C    24.8115  -18.7996
            9   C1b C    26.0210  -19.5183
            10  N1a N    27.2477  -18.8346
            11  O6a O    32.4551  -16.8227
            12  C6a C    32.4551  -18.2226
            13  C1a C    31.2418  -18.9226
            14  O6a O    33.6683  -18.9226
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   11  12 2
            11   12  13 1
            12   12  14 1


entry: D02279
name: --- - L-Lysine hydrochloride (JP15) - Lysine hydrochloride (JAN/USP) - L-Lysine monohydrochloride
formula: C6H14N2O2. HCl
activity: Amino acid
comment: Component of Ispol-S (TN)
kcf:
ATOM        11
            1   C1c C    22.2123  -19.4497
            2   C1b C    23.4276  -18.7718
            3   C6a C    21.0613  -18.7017
            4   N1a N    22.2531  -20.8578
            5   C1b C    24.6371  -19.4847
            6   O6a O    19.8343  -19.3855
            7   O6a O    21.0612  -17.2994
            8   C1b C    25.8641  -18.8010
            9   C1b C    27.0737  -19.5198
            10  N1a N    28.3006  -18.8360
            11  X   Cl   31.6417  -18.9007
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1


entry: D02280
name: --- - Monosodium L-glutamate monohydrate (JAN) - Monosodium glutamate (NF) - Ancoma (TN)
formula: C5H8NO4. Na. H2O
activity: Pharmaceutic aid [flavor]; Pharmaceutic aid [perfume]
remark: Therapeutic category: 3999
kcf:
ATOM        12
            1   C1c C    21.2240  -17.4284
            2   C1b C    22.3855  -16.7988
            3   C6a C    20.0167  -16.7818
            4   N1a N    21.1940  -18.7958
            5   C1b C    23.5928  -17.4393
            6   O6a O    18.8838  -17.5601
            7   O6a O    19.9877  -15.4144
            8   C6a C    24.8000  -16.7187
            9   O0  O    26.0985  -17.5938 #-
            10  O6a O    24.7998  -15.2581
            11  Z   Na   27.8400  -17.5339 #+
            12  O0  O    31.4192  -17.4877
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: D02281
name: --- - Levalbuterol hydrochloride (USAN) - Xopenex (TN)
formula: C13H21NO3. HCl
activity: Bronchodilator; Asthma prophylactic
remark: Therapeutic category: 2254
kcf:
ATOM        18
            1   C8y C    19.6700  -16.1700
            2   C8x C    18.4100  -16.8700
            3   C1c C    20.8600  -16.8700
            4   C8x C    19.6700  -14.7700
            5   C8y C    17.2200  -16.1700
            6   C1b C    22.0500  -16.1700
            7   O1a O    20.8600  -18.2700
            8   C8x C    18.4100  -14.0700
            9   C8y C    17.2200  -14.7700
            10  C1b C    16.0300  -16.8700
            11  N1b N    23.3100  -16.8700
            12  O1a O    16.0300  -14.0700
            13  O1a O    14.7700  -16.1700
            14  C1d C    24.5000  -16.1700
            15  C1a C    25.6900  -16.8700
            16  C1a C    24.5000  -14.7700
            17  C1a C    25.7124  -15.4700
            18  X   Cl   29.4700  -17.0100
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1


entry: D02282
name: --- - Rolitetracycline (JAN/USAN) - Synterin (TN)
formula: C27H33N3O8
activity: Antibacterial
remark: Therapeutic category: 6152
kcf:
ATOM        38
            1   C8x C    17.4259  -18.5510
            2   C8x C    17.4259  -19.9943
            3   C8y C    18.6364  -20.6927
            4   C8x C    18.6364  -17.8526
            5   C8y C    19.8470  -18.5510
            6   C8y C    19.8470  -19.9943
            7   C5x C    21.0575  -20.6927
            8   C1z C    21.0575  -17.8526
            9   C1y C    22.2681  -18.5975
            10  C2y C    22.2681  -19.9943
            11  C2y C    23.4787  -20.6927
            12  C1x C    23.5252  -17.8991
            13  C1y C    24.6892  -18.5975
            14  C1z C    24.6892  -19.9943
            15  C5x C    25.8998  -20.6927
            16  C2y C    27.1103  -20.0409
            17  C2y C    27.1103  -18.6441
            18  C1y C    25.9463  -17.8991
            19  C5a C    28.3209  -20.7393
            20  N1b N    29.5315  -20.0409
            21  C1b C    30.7420  -20.7393
            22  N1y N    31.9526  -20.0409
            23  C1x C    33.2563  -20.5996
            24  C1x C    34.1875  -19.5753
            25  C1x C    33.4891  -18.3182
            26  C1x C    32.0923  -18.6441
            27  N1c N    25.9463  -16.5023
            28  C1a C    27.1569  -15.8505
            29  C1a C    24.7358  -15.8039
            30  C1a C    21.6163  -16.3620
            31  O1a O    20.3592  -16.3620
            32  O1a O    18.6364  -22.0895
            33  O5x O    21.0575  -22.0895
            34  O1a O    23.4787  -22.0895
            35  O5x O    25.8998  -22.1361
            36  O5a O    28.3209  -22.1361
            37  O1a O    28.3675  -17.9457
            38  O1a O    24.6892  -21.3911
BOND        42
            1     5   4 2
            2    21  22 1
            3     4   1 1
            4     9  10 1
            5    10  11 2
            6    22  23 1
            7    23  24 1
            8    24  25 1
            9    25  26 1
            10   26  22 1
            11   11  14 1
            12   18  27 1 #Down
            13   13  12 1
            14   27  28 1
            15   12   9 1
            16   27  29 1
            17    1   2 2
            18    2   3 1
            19    8  30 1 #Down
            20    5   6 1
            21    8  31 1 #Up
            22    6   7 1
            23    3  32 1
            24    7  10 1
            25    7  33 2
            26   13  14 1
            27   11  34 1
            28   14  15 1
            29   15  35 2
            30   15  16 1
            31   19  36 2
            32   16  17 2
            33   17  37 1
            34   17  18 1
            35   14  38 1 #Down
            36   18  13 1
            37    9   8 1
            38   16  19 1
            39    8   5 1
            40   19  20 1
            41    3   6 2
            42   20  21 1


entry: D02283
name: --- - Iomazenil (123I) (JAN) - Benzodine (TN)
formula: C15H14IN3O3
remark: Therapeutic category: 4300
kcf:
ATOM        22
            1   N4y N    17.8718  -16.0174
            2   C8y C    16.4644  -16.8351
            3   C8y C    19.2792  -16.7650
            4   C8x C    18.1463  -14.4463
            5   C8y C    16.4585  -18.0323
            6   C8x C    15.4014  -16.2159
            7   C8y C    20.4299  -15.6612
            8   C1x C    19.2152  -18.1724
            9   N5x N    19.7231  -14.2185
            10  C5x C    17.1827  -18.8675
            11  C8y C    15.4072  -18.6571
            12  C8x C    14.3502  -16.8351
            13  C7a C    21.7965  -14.8609
            14  N1y N    18.5435  -18.8675
            15  O5x O    16.6395  -20.0705
            16  C8x C    14.3560  -18.0498
            17  O7a O    23.1689  -15.6495
            18  O7a O    21.7848  -13.2725
            19  C1a C    19.0399  -20.0938
            20  C1b C    24.5412  -14.8493
            21  C1a C    25.9195  -15.6436
            22  X   I    15.4147  -19.8801
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   17  20 1
            20   20  21 1
            21    7   9 1
            22   10  14 1
            23   12  16 1
            24   11  22 1


entry: D02284
name: --- - Technetium Tc 99m exametazime (USP) - Ceretec (TN) - Cerebrotec (TN)
formula: C13H25N4O2. TcO
activity: Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        21
            1   C1b C     4.3458  -10.8625
            2   C1b C     5.7823  -10.8625
            3   C1d C     5.0662  -10.4500
            4   N0  N     4.3458  -11.6916 #-
            5   C1c C     3.6263  -12.1098
            6   C2c C     3.6272  -12.9404
            7   N2b N     4.3475  -13.3529
            8   N0  N     5.7823  -11.6916 #-
            9   N2b N     5.7767  -13.3457
            10  C2c C     6.4949  -12.9367
            11  C1c C     6.4977  -12.1097
            12  O1b O     4.3416  -14.1791
            13  O0  O     5.7708  -14.1708 #-
            14  C1a C     2.9090  -13.3537
            15  C1a C     7.2121  -13.3516
            16  C1a C     5.7791  -10.0291
            17  C1a C     4.3416  -10.0333
            18  C1a C     7.2178  -11.6955
            19  C1a C     2.9072  -11.6939
            20  Z   Tc    5.1000  -12.4958 #3+
            21  O0  O     5.0958  -13.3208
BOND        19
            1    10  11 1
            2    11   8 1
            3     1   4 1
            4     7  12 1
            5     8   2 1
            6     9  13 1
            7     4   5 1
            8     6  14 1
            9     5   6 1
            10   10  15 1
            11    6   7 2
            12    3  16 1
            13    2   3 1
            14    3  17 1
            15    3   1 1
            16   11  18 1 #Down
            17    5  19 1 #Up
            18    9  10 2
            19   20  21 2


entry: D02285
name: --- - Tiludronate disodium (USAN) - Skelid (TN)
formula: C7H7ClO6P2S. 2Na
activity: Osteoporosis treatment and prevention; Paget's disease treatment
remark: Therapeutic category: 3999
kcf:
ATOM        19
            1   P1b P    23.2568  -15.9677
            2   C1c C    24.9059  -15.9677
            3   O1c O    23.2508  -17.2776
            4   O0  O    21.9526  -15.9618 #-
            5   O3b O    23.2508  -14.6636
            6   P1b P    26.6895  -15.9677
            7   S2a S    24.8999  -17.3478
            8   O0  O    27.9994  -15.9677 #-
            9   O1c O    26.6778  -17.3536
            10  O3b O    26.6837  -14.6636
            11  C8y C    25.8824  -18.3303
            12  C8x C    25.5198  -19.6636
            13  C8x C    27.2217  -17.9734
            14  C8x C    26.4907  -20.6461
            15  C8x C    28.1984  -18.9618
            16  C8y C    27.8298  -20.2952
            17  X   Cl   28.7948  -21.2719
            18  Z   Na   19.6700  -15.9132 #+
            19  Z   Na   30.0532  -16.0532 #+
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16   16  17 1
            17   15  16 1


entry: D02286
name: --- - Betamethasone benzoate (USP) - Uticort (TN)
formula: C29H33FO6
activity: Glucocorticoid
kcf:
ATOM        36
            1   C2x C    15.5339  -19.8143
            2   C5x C    15.5339  -21.1939
            3   C2x C    16.7287  -21.8837
            4   C2y C    17.9235  -21.1939
            5   C1z C    17.9235  -19.8143
            6   C2x C    16.7287  -19.1245
            7   C1x C    19.1182  -21.8837
            8   C1x C    20.3130  -21.1939
            9   C1y C    20.3130  -19.8143
            10  C1z C    19.1182  -19.1245
            11  C1y C    21.5077  -19.1245
            12  C1z C    21.5077  -17.7449
            13  C1x C    20.3130  -17.0551
            14  C1y C    19.1182  -17.7449
            15  C1x C    23.8973  -19.1245
            16  C1y C    23.8973  -17.7449
            17  C1z C    22.7024  -17.0551
            18  O5x O    14.3392  -21.8837
            19  C1a C    17.9252  -18.4347
            20  C1a C    21.5122  -16.3653
            21  C1a C    25.0047  -17.2364
            22  X   F    19.1208  -20.5041
            23  O1a O    17.9254  -17.0562
            24  C5a C    22.7078  -15.3256
            25  C1b C    21.5157  -14.6311
            26  O5a O    23.9052  -14.6403
            27  O1a O    20.3137  -15.3189
            28  O7a O    23.9035  -16.3653
            29  C7a C    25.6330  -16.3653
            30  O7a O    26.3228  -17.5601
            31  C8y C    26.3228  -15.1705
            32  C8x C    27.7024  -15.1705
            33  C8x C    28.3922  -13.9758
            34  C8x C    27.7024  -12.7811
            35  C8x C    26.3228  -12.7811
            36  C8x C    25.6330  -13.9758
BOND        40
            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   12  20 1 #Up
            24   16  21 1 #Up
            25   10  22 1 #Down
            26   14  23 1 #Up
            27   17  24 1 #Up
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   17  28 1 #Down
            32   28  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1


entry: D02287
name: --- - Clocortolone pivalate (USP) - Cloderm (TN)
formula: C27H36ClFO5
activity: Glucocorticoid
kcf:
ATOM        34
            1   C2x C    20.3697  -16.3784
            2   C5x C    20.3697  -17.7168
            3   C2x C    21.5287  -18.3861
            4   C2y C    22.6878  -17.7168
            5   C1z C    22.6878  -16.3784
            6   C2x C    21.5287  -15.7092
            7   C1y C    23.8470  -18.3861
            8   C1x C    25.0061  -17.7168
            9   C1y C    25.0061  -16.3784
            10  C1z C    23.8470  -15.7092
            11  C1y C    26.1651  -15.7092
            12  C1z C    26.1651  -14.3708
            13  C1x C    25.0061  -13.7016
            14  C1y C    23.8470  -14.3708
            15  C1x C    28.4834  -15.7092
            16  C1y C    28.4834  -14.3708
            17  C1y C    27.3243  -13.7016
            18  X   F    23.8495  -19.7245
            19  X   Cl   23.8495  -17.0477
            20  C1a C    29.6471  -13.6990
            21  C1a C    26.1038  -13.0324
            22  C1a C    22.6895  -15.0400
            23  O5x O    19.2105  -18.3861
            24  O1a O    22.6898  -13.7027
            25  C7a C    27.3240  -12.3202
            26  O7a O    26.0935  -11.6099
            27  O7a O    28.5183  -11.6302
            28  C1b C    29.7052  -12.3152
            29  C5a C    30.8964  -11.6270
            30  C1d C    32.0862  -12.3135
            31  O5a O    30.8962  -10.2202
            32  C1a C    33.2759  -11.6261
            33  C1a C    31.0962  -13.3035
            34  C1a C    33.0761  -13.3035
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   10  19 1 #Down
            23   16  20 1 #Down
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 2
            27   14  24 1 #Up
            28   17  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   30  33 1
            37   30  34 1


entry: D02288
name: --- - Hydrocortisone valerate (USP) - Westcort (TN)
formula: C26H38O6
activity: Glucocorticoid
kcf:
ATOM        32
            1   C1x C    39.6668  -16.5747
            2   C5x C    39.6668  -17.9734
            3   C2x C    40.8557  -18.6727
            4   C2y C    42.0445  -17.9734
            5   C1z C    42.0445  -16.5747
            6   C1x C    40.8557  -15.8754
            7   C1x C    43.2334  -18.6727
            8   C1x C    44.4922  -17.9734
            9   C1y C    44.4922  -16.5747
            10  C1y C    43.2334  -15.8754
            11  C1y C    45.6810  -15.8754
            12  C1z C    45.6810  -14.4768
            13  C1x C    44.4922  -13.7774
            14  C1y C    43.2334  -14.4768
            15  C1x C    47.0098  -16.2950
            16  C1x C    47.7790  -15.1761
            17  C1z C    47.0098  -14.0572
            18  O5x O    38.4780  -18.6727
            19  C1a C    42.0445  -15.1761
            20  O1a O    42.0445  -13.7774
            21  C1a C    45.6810  -13.0781
            22  C5a C    47.0098  -12.3088
            23  C1b C    48.1986  -11.6095
            24  O5a O    45.8209  -11.6095
            25  O1a O    49.3875  -12.3088
            26  O7a O    48.3385  -13.7075
            27  C7a C    49.5273  -14.4068
            28  C1b C    50.7861  -13.7075
            29  O7a O    49.5273  -15.8055
            30  C1b C    51.9750  -14.4068
            31  C1b C    53.1638  -13.7075
            32  C1a C    54.3612  -14.3864
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1


entry: D02289
name: --- - Medrysone (USAN) - HMS (TN)
formula: C22H32O3
activity: Glucocorticoid
remark: Same as: C14643
kcf:
ATOM        25
            1   C1x C    22.1242  -19.7208
            2   C5x C    22.1242  -21.0885
            3   C2x C    23.3087  -21.7724
            4   C2y C    24.4932  -21.0885
            5   C1z C    24.4932  -19.7208
            6   C1x C    23.3087  -19.0369
            7   C1y C    25.6778  -21.7724
            8   C1x C    26.8623  -21.0885
            9   C1y C    26.8623  -19.7208
            10  C1y C    25.6778  -19.0369
            11  C1y C    28.0468  -19.0369
            12  C1z C    28.0468  -17.6691
            13  C1x C    26.8623  -16.9852
            14  C1y C    25.6778  -17.6691
            15  C1x C    30.4159  -19.0369
            16  C1x C    30.4159  -17.6691
            17  C1y C    29.2314  -16.9852
            18  C5a C    29.2367  -15.6175
            19  C1a C    28.0512  -16.3013
            20  O1a O    24.4953  -16.9863
            21  C1a C    24.4950  -18.3530
            22  C1a C    25.6804  -23.1402
            23  O5x O    20.9397  -21.7724
            24  O5a O    30.4238  -14.9381
            25  C1a C    28.0547  -14.9290
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25    7  22 1 #Down
            26    2  23 2
            27   18  24 2
            28   18  25 1


entry: D02290
name: --- - Flurbiprofen sodium (USP) - Ocufen (TN)
formula: C15H12FO2. 2H2O. Na
activity: Inhibitor [prostaglandin synthesis]
kcf:
ATOM        21
            1   O0  O    38.2961  -15.7791
            2   C8x C    28.2100  -16.5900
            3   C8y C    28.2100  -15.1900
            4   C8x C    26.9500  -14.4900
            5   C8x C    25.7600  -15.1900
            6   C8x C    25.7600  -16.5900
            7   C8x C    26.9500  -17.2900
            8   C8y C    29.4000  -14.4900
            9   C8y C    30.5900  -15.1900
            10  C8x C    31.8500  -14.4900
            11  C8y C    31.8500  -13.0900
            12  C8x C    30.5900  -12.3900
            13  C8x C    29.4000  -13.0900
            14  X   F    30.5900  -16.5900
            15  C1c C    33.0400  -12.3900
            16  C6a C    34.2300  -13.0900
            17  C1a C    33.0400  -11.0600
            18  O6a O    34.2300  -14.4900
            19  O0  O    35.4900  -12.3900 #-
            20  Z   Na   37.2400  -12.4600 #+
            21  O0  O    38.2961  -15.7791
BOND        19
            1     5   6 2
            2     6   7 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     7   2 2
            10    9  14 1
            11   11  15 1
            12    3   8 1
            13   15  16 1
            14    2   3 1
            15   15  17 1
            16    3   4 2
            17   16  18 2
            18    4   5 1
            19   16  19 1


entry: D02291
name: --- - Levmetamfetamine (USP)
formula: C10H15N
activity: Nasal decongestant
kcf:
ATOM        11
            1   C8x C    22.0722  -18.3389
            2   C8x C    22.0722  -19.7388
            3   C8x C    23.2846  -20.4387
            4   C8y C    24.4969  -19.7388
            5   C8x C    24.4969  -18.3389
            6   C8x C    23.2846  -17.6390
            7   C1b C    25.7109  -20.4387
            8   C1c C    26.9233  -19.7388
            9   N1b N    28.1356  -20.4387
            10  C1a C    29.3479  -19.7388
            11  C1a C    26.9233  -18.3389
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Up


entry: D02292
name: --- - Gallamine triethiodide (USP) - Flaxedil (TN)
formula: C30H60N3O3. 3I
activity: Neuromuscular blocking agent
kcf:
ATOM        39
            1   C8y C    30.0940  -18.0538
            2   C8x C    30.0940  -19.4532
            3   C8x C    31.3060  -20.1530
            4   C8x C    32.5180  -19.4532
            5   C8y C    32.5180  -18.0538
            6   C8y C    31.3060  -17.3540
            7   O2a O    33.7314  -17.3532
            8   O2a O    31.3060  -15.9545
            9   O2a O    28.8821  -17.3540
            10  C1b C    34.9446  -18.0538
            11  C1b C    36.1567  -17.3540
            12  N1d N    37.3687  -18.0538 #+
            13  C1b C    38.5806  -17.3540
            14  C1a C    39.7927  -18.0538
            15  C1b C    27.6691  -18.0538
            16  C1b C    26.4571  -17.3540
            17  N1d N    25.2452  -18.0538 #+
            18  C1b C    24.0331  -17.3540
            19  C1a C    22.8212  -18.0538
            20  C1b C    32.5173  -15.2520
            21  C1b C    36.1585  -18.7535
            22  C1b C    38.5842  -18.7535
            23  C1a C    36.1585  -20.1530
            24  C1a C    38.5842  -20.1530
            25  C1b C    24.0295  -18.7535
            26  C1a C    24.0295  -20.1530
            27  C1b C    26.4553  -18.7535
            28  C1a C    26.4553  -20.1530
            29  C1b C    33.7590  -15.9659
            30  N1d N    34.9584  -15.2704 #+
            31  C1b C    36.1463  -15.9533
            32  C1b C    36.1708  -14.5704
            33  C1a C    36.1708  -13.1704
            34  C1a C    33.7460  -13.1704
            35  C1b C    33.7460  -14.5704
            36  C1a C    37.3348  -15.2641
            37  X   I    25.1025  -16.3513 #-
            38  X   I    31.2600  -13.9027 #-
            39  X   I    39.9700  -15.7500 #-
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     1   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    8  20 1
            21   12  21 1
            22   12  22 1
            23   21  23 1
            24   22  24 1
            25   17  25 1
            26   25  26 1
            27   17  27 1
            28   27  28 1
            29   20  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1
            33   32  33 1
            34   34  35 1
            35   30  35 1
            36   31  36 1


entry: D02293
name: --- - Calcium ascorbate (USP)
formula: 2H2O. (C6H7O6)2. Ca
activity: Nutritional supplement
kcf:
ATOM        27
            1   C2y C    13.6902  -15.3857
            2   C1y C    13.2543  -14.0545
            3   O7x O    14.3905  -13.2282
            4   C7x C    15.5267  -14.0545
            5   C2y C    15.0909  -15.3857
            6   O7x O    16.8594  -13.6234
            7   O1a O    15.9129  -16.5198
            8   O0  O    12.8684  -16.5198 #-
            9   C1c C    12.0490  -13.3484
            10  C1b C    10.8394  -14.0487
            11  O1a O     9.6298  -13.3484
            12  O1a O    12.0528  -11.9478
            13  Z   Ca   19.1583  -14.3246 #2+
            14  O0  O    23.4805  -14.1832
            15  C2y C    13.6902  -15.3857
            16  C2y C    15.0909  -15.3857
            17  O1a O    15.9129  -16.5198
            18  C7x C    15.5267  -14.0545
            19  O7x O    16.8594  -13.6234
            20  O7x O    14.3905  -13.2282
            21  C1y C    13.2543  -14.0545
            22  C1c C    12.0490  -13.3484
            23  C1b C    10.8394  -14.0487
            24  O1a O     9.6298  -13.3484
            25  O1a O    12.0528  -11.9478
            26  O0  O    12.8684  -16.5198 #-
            27  O0  O    23.4805  -14.1832
BOND        24
            1     5   1 2
            2     4   6 2
            3     5   7 1
            4     1   8 1
            5     2   9 1
            6     1   2 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    3   4 1
            11    9  12 1 #Down
            12    4   5 1
            13   16  15 2
            14   18  19 2
            15   16  17 1
            16   15  26 1
            17   21  22 1
            18   15  21 1
            19   22  23 1
            20   21  20 1
            21   23  24 1
            22   20  18 1
            23   22  25 1 #Down
            24   18  16 1


entry: D02294
name: --- - Denatonium benzoate (NF) - Bitrex (TN)
formula: C21H29N2O. C7H5O2. H2O
activity: Pharmaceutic aid [alcohol denaturant]; Pharmaceutic aid [flavor]
kcf:
ATOM        34
            1   C8x C    22.1900  -16.3800
            2   C8x C    22.1900  -14.9800
            3   C8y C    23.3800  -14.2800
            4   C8y C    24.6400  -14.9800
            5   C8y C    24.6400  -16.3800
            6   C8x C    23.3800  -17.0800
            7   C1a C    25.8300  -17.0800
            8   C1a C    23.3800  -12.8800
            9   N1b N    25.8300  -14.2800
            10  C5a C    27.0200  -14.9800
            11  C1b C    28.2800  -14.2800
            12  N1d N    29.4700  -14.9800 #+
            13  C1b C    30.6600  -14.2800
            14  C8y C    31.9200  -14.9800
            15  O5a O    27.0200  -16.3800
            16  C8x C    33.1100  -14.2800
            17  C8x C    34.3000  -14.9800
            18  C8x C    34.3000  -16.3800
            19  C8x C    33.1100  -17.0800
            20  C8x C    31.9200  -16.3800
            21  C1b C    29.4700  -13.5800
            22  C1a C    30.6824  -12.8800
            23  C1b C    29.4700  -16.3800
            24  C1a C    30.6824  -17.0800
            25  C8y C    36.4002  -14.2465
            26  C8x C    35.1905  -14.9378
            27  C8x C    37.6164  -14.9378
            28  C6a C    36.3939  -12.8511
            29  C8x C    35.1905  -16.3461
            30  C8x C    37.6164  -16.3461
            31  O0  O    37.5971  -12.1534 #-
            32  O6a O    35.1840  -12.1599
            33  C8x C    36.4002  -17.0565
            34  O0  O    37.1700  -18.4800
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            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   12  21 1
            23   21  22 1
            24   12  23 1
            25   23  24 1
            26   25  26 2
            27   25  27 1
            28   25  28 1
            29   26  29 1
            30   27  30 2
            31   28  31 1
            32   28  32 2
            33   29  33 2
            34   30  33 1


entry: D02295
name: --- - Povidone (JP15/USP) - Tolpovidone I 131 (USAN) - Vinisil (TN)
formula: (C6H9NO)n
activity:
Pharmaceutic aid [dispersing and suspending agent]; Diagnostic aid [hypoalbuminemia]; Radioactive agent

kcf:
ATOM        10
            1   C1x C    17.0800  -11.2000
            2   C1x C    18.4800  -11.2000
            3   C5x C    18.9126   -9.8685
            4   N1y N    17.7800   -9.0456
            5   C1x C    16.6474   -9.8685
            6   O5x O    20.2322   -9.4397
            7   C1b C    17.7800   -7.6300
            8   Z   *    14.0476   -6.9300
            9   C1a C    18.9924   -6.9300
            10  Z   *    22.2879   -7.6204
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1


entry: D02296
name: --- - Isopropyl myristate (NF) - Estergel (TN)
formula: C17H34O2
activity: Pharmaceutic aid [emollient]
remark: Therapeutic category: 7121
kcf:
ATOM        19
            1   O7a O    17.0562  -15.6792
            2   C7a C    17.0562  -17.0791
            3   O7a O    15.8438  -17.7791
            4   C1c C    14.6308  -17.0787
            5   C1a C    13.4175  -17.7793
            6   C1a C    14.6308  -15.6792
            7   C1b C    18.2686  -17.7791
            8   C1b C    19.4809  -17.0791
            9   C1b C    20.6933  -17.7791
            10  C1b C    21.9056  -17.0791
            11  C1b C    23.1180  -17.7791
            12  C1b C    24.3304  -17.0791
            13  C1b C    25.5427  -17.7791
            14  C1b C    26.7552  -17.0791
            15  C1b C    27.9675  -17.7791
            16  C1b C    29.1798  -17.0791
            17  C1b C    30.3922  -17.7791
            18  C1b C    31.6046  -17.0791
            19  C1a C    32.8169  -17.7791
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: D02297
name: --- - Emtricitabine - tenofovir disoproxil fumarate mixt - Truvada (TN)
formula: C19H30N5O10P. C4H4O4. C8H10FN3O3S
remark: Therapeutic category: 6250
comment:
Mixture of Emtricitabine [DR:D01199] and Tenofovir disoproxil fumarate [DR:D01982] Target of Emtricitabine and Tenofovir disoproxil fumarate is both DNA polymerase

kcf:
ATOM        59
            1   N4y N    23.7300  -21.5600
            2   C1y C    24.9200  -22.2600
            3   C1y C    27.2300  -22.2600
            4   C1b C    28.4200  -21.5600
            5   O1a O    29.6100  -22.2600
            6   S2x S    26.7400  -23.5900
            7   O2x O    26.0400  -21.4200
            8   C1x C    25.3400  -23.5900
            9   C8x C    23.7300  -20.1600
            10  C8y C    22.5400  -19.4600
            11  C8y C    21.3500  -20.1600
            12  N5x N    21.3500  -21.5600
            13  C8y C    22.5400  -22.2600
            14  N1a N    20.0900  -19.4600
            15  X   F    22.5400  -18.0600
            16  O5x O    22.5400  -23.6600
            17  C6a C    38.0100  -10.6400
            18  C2b C    39.2700  -11.3400
            19  C2b C    40.4600  -10.6400
            20  C6a C    41.6500  -11.3400
            21  O6a O    42.9100  -10.6400
            22  O6a O    36.8200  -11.3400
            23  O6a O    38.0100   -9.2400
            24  O6a O    41.6500  -12.7400
            25  N5x N    18.5500  -11.1300
            26  C8x C    18.5500  -12.5300
            27  N5x N    19.7624  -13.2300
            28  C8y C    20.9749  -12.5300
            29  C8y C    20.9749  -11.1300
            30  C8y C    19.7624  -10.4300
            31  N4y N    22.3064  -12.9626
            32  C8x C    23.1293  -11.8300
            33  N5x N    22.3064  -10.6974
            34  N1a N    19.7624   -9.0302
            35  C1b C    22.3064  -14.3626
            36  C1c C    23.5308  -15.0698
            37  O2a O    24.7437  -14.3698
            38  C1b C    25.9222  -15.0505
            39  P1b P    27.1182  -14.3600
            40  C1a C    23.5304  -16.4500
            41  O2b O    28.3050  -15.0455
            42  C1b C    29.4967  -14.3575
            43  O7a O    30.6858  -15.0442
            44  C7a C    31.8763  -14.3568
            45  O7a O    33.0660  -15.0438
            46  O2b O    27.1185  -12.9503
            47  O3b O    27.1182  -15.7600
            48  C1b C    28.3096  -12.2626
            49  C1c C    34.2562  -14.3566
            50  C1a C    35.4460  -15.0437
            51  C1a C    34.2564  -12.9502
            52  O7a O    31.8766  -12.9503
            53  O7a O    28.3100  -10.8503
            54  C7a C    29.5000  -10.1633
            55  O7a O    30.6841  -10.8471
            56  C1c C    31.8772  -10.1583
            57  C1a C    33.0656  -10.8446
            58  C1a C    31.8774   -8.7503
            59  O7a O    29.5004   -8.7503
BOND        60
            1     8   6 1
            2     4   5 1
            3     2   1 1 #Up
            4     3   4 1 #Up
            5     6   3 1
            6     1   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13   1 1
            12    3   7 1
            13   11  14 1
            14    7   2 1
            15   10  15 1
            16    2   8 1
            17   13  16 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   17  22 1
            23   17  23 2
            24   20  24 2
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   25  30 1
            31   28  31 1
            32   31  32 1
            33   32  33 2
            34   29  33 1
            35   30  34 1
            36   31  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   36  40 1 #Down
            42   39  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   39  46 1
            48   39  47 2
            49   46  48 1
            50   45  49 1
            51   49  50 1
            52   49  51 1
            53   44  52 2
            54   48  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   56  58 1
            60   54  59 2


entry: D02298
name: --- - Dimethisterone (JAN/USAN)
formula: C23H32O2. H2O
activity: Progestin
remark: Therapeutic category: 2479
kcf:
ATOM        26
            1   C1y C    29.0193  -16.2082
            2   C1y C    30.2270  -15.5114
            3   C1y C    27.8578  -15.5114
            4   C1x C    29.0193  -17.5554
            5   C1z C    30.2270  -14.1640
            6   C1x C    32.5963  -15.5114
            7   C1z C    26.6500  -16.2082
            8   C1x C    27.8578  -14.1640
            9   C1y C    27.8578  -18.2523
            10  C1z C    31.4349  -13.5137
            11  C1x C    29.0657  -13.4672
            12  C1a C    30.2270  -12.7475
            13  C1x C    32.5963  -14.2105
            14  C2y C    26.6500  -17.5554
            15  C1x C    25.4885  -15.5114
            16  C1a C    26.6500  -14.8843
            17  C1a C    27.8810  -19.6459
            18  C3b C    32.5500  -12.7240
            19  O1a O    31.4349  -11.8399
            20  C2x C    25.4885  -18.2523
            21  C1x C    24.2807  -16.2082
            22  C3b C    33.6649  -11.9341
            23  C5x C    24.2807  -17.5554
            24  O5x O    23.1192  -18.2523
            25  C1a C    34.8774  -11.2341
            26  O0  O    37.1989  -14.9539
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   10  19 1 #Up
            19   14  20 2
            20   15  21 1
            21   18  22 3
            22   20  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   21  23 1
            28   22  25 1


entry: D02299
name: --- - Cefazolin (USP)
formula: C13H17N9O4S3
activity: Antibacterial [systemic]
remark: Same as: C06880 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        29
            1   C1y C    26.5192  -14.5752
            2   N1y N    26.5192  -15.9709
            3   C2y C    27.7281  -16.6686
            4   C2y C    28.9368  -15.9709
            5   C1x C    28.9368  -14.5752
            6   S2x S    27.7281  -13.8773
            7   C1y C    25.1234  -14.5752
            8   C5x C    25.1234  -15.9709
            9   N1b N    23.9148  -13.8773
            10  C5a C    22.7059  -14.5752
            11  O5a O    22.7059  -15.9709
            12  O5x O    23.9148  -16.6686
            13  C1b C    21.4971  -13.8773
            14  C1b C    30.1641  -16.6798
            15  C6a C    27.7281  -18.0642
            16  O6a O    26.5024  -18.7720
            17  O6a O    28.9198  -18.7525
            18  N1y N    20.2689  -14.5868
            19  S2a S    31.3778  -15.9793
            20  C8y C    32.5862  -16.6773
            21  N5x N    32.9919  -18.0805
            22  N5x N    34.3883  -18.0407
            23  N4y N    34.8485  -16.7220
            24  S2x S    33.7365  -15.8768
            25  C1a C    36.2446  -16.7220
            26  C1x C    19.1173  -13.7759
            27  N2x N    17.9856  -14.6208
            28  N2x N    18.4393  -15.9582
            29  N2x N    19.8515  -15.9401
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   18  29 2


entry: D02300
formula: C10H14N5Na2O13P3. 3H2O
remark: Therapeutic category: 3992
name:
--- 
- Adenosine 5'-triphosphate disodium (JAN)
- Adenosine triphosphate disodium trihydrate
- ATP (TN)

kcf:
ATOM        36
            1   N4y N    26.7064  -14.6180
            2   C8y C    27.7806  -15.3653
            3   C1y C    25.3987  -15.0383
            4   C8x C    27.1734  -13.2169
            5   C8y C    28.9949  -14.4779
            6   N5x N    27.9207  -16.8131
            7   O2x O    24.2778  -14.1977
            8   C1y C    24.9784  -16.2994
            9   N5x N    28.6213  -13.2636
            10  C8y C    30.2560  -15.0383
            11  C8x C    29.2284  -17.3736
            12  C1y C    23.1569  -14.9917
            13  C1y C    23.6238  -16.2994
            14  O1a O    25.7723  -17.4202
            15  N5x N    30.4427  -16.4862
            16  N1a N    31.3768  -14.1977
            17  C1b C    21.8491  -14.5713
            18  O1a O    23.1569  -17.6071
            19  O2b O    20.8216  -15.5054
            20  P1b P    19.4205  -15.5054
            21  O2c O    18.0193  -15.5054
            22  O1c O    19.4205  -16.9065
            23  O3b O    19.4205  -14.1043
            24  P1b P    16.6182  -15.5054
            25  O2c O    15.2171  -15.5054
            26  O1c O    16.6182  -16.9065
            27  O3b O    16.6182  -14.1043
            28  P1b P    13.8160  -15.5054
            29  O2b O    13.8160  -16.9065
            30  O2b O    12.4149  -15.5286
            31  O3b O    13.8160  -14.1043
            32  Z   Na   11.7489  -14.2808
            33  Z   Na   12.6075  -17.6043
            34  O0  O    35.4406  -16.8121
            35  O0  O    35.4406  -16.8121
            36  O0  O    35.4406  -16.8121
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
            34   30  32 1
            35   29  33 1


entry: D02301
name: --- - Oxolinic acid (USAN) - Aqualinic (TN) - OA
formula: C13H11NO5
activity: Antibacterial
remark: Same as: C11342
kcf:
ATOM        19
            1   C8y C    24.8444  -17.3324
            2   C8y C    24.8444  -15.9795
            3   N4y N    26.0572  -18.0321
            4   C8x C    23.6315  -18.0321
            5   C8x C    23.6315  -15.2332
            6   C8y C    26.0572  -15.2332
            7   C8x C    27.2701  -17.3324
            8   C1b C    26.0572  -19.4782
            9   C8y C    22.4186  -17.3324
            10  C8y C    22.4186  -15.9795
            11  C8y C    27.2701  -15.9795
            12  O5x O    26.0572  -13.8803
            13  O2x O    21.1125  -17.7988
            14  O2x O    21.1125  -15.5131
            15  C6a C    28.4830  -15.2332
            16  C1x C    20.2728  -16.6793
            17  O6a O    28.4830  -13.9270
            18  O6a O    29.7892  -15.9795
            19  C1a C    24.8444  -20.1779
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18    7  11 2
            19    9  10 1
            20   14  16 1
            21    8  19 1


entry: D02302
name: --- - Flumequine (USAN) - Apurone (TN) - FLM
formula: C14H12FNO3
activity: Antibacterial
kcf:
ATOM        19
            1   C8y C    20.2285  -19.3417
            2   C8y C    20.2285  -17.9420
            3   C8x C    19.0163  -17.2421
            4   C8y C    17.8041  -17.9420
            5   C8x C    17.8041  -19.3417
            6   C8y C    19.0163  -20.0416
            7   N4y N    21.4408  -20.0416
            8   C8x C    22.6530  -19.3417
            9   C8y C    22.6530  -17.9420
            10  C8y C    21.4408  -17.2421
            11  O5x O    21.4408  -15.8423
            12  C6a C    23.8666  -17.2414
            13  O6a O    25.0802  -17.9420
            14  O6a O    23.8666  -15.8423
            15  C1x C    19.0163  -21.4414
            16  C1x C    20.2285  -22.1413
            17  C1y C    21.4408  -21.4414
            18  X   F    16.5905  -17.2414
            19  C1a C    22.6537  -22.1417
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   17   7 1
            20    4  18 1
            21   17  19 1


entry: D02303
name: --- - Miloxacin - MIL
formula: C12H9NO6
kcf:
ATOM        19
            1   C8y C    21.9794  -16.5427
            2   C8y C    21.9794  -15.1428
            3   C8x C    20.7670  -14.4428
            4   C8y C    19.5546  -15.1428
            5   C8y C    19.5546  -16.5427
            6   C8x C    20.7670  -17.2427
            7   N4y N    23.1917  -17.2427
            8   C8x C    24.4041  -16.5427
            9   C8y C    24.4041  -15.1428
            10  C8y C    23.1917  -14.4428
            11  C6a C    25.6178  -14.4421
            12  O6a O    26.8315  -15.1428
            13  O6a O    25.6178  -13.0429
            14  O5x O    23.1917  -13.0429
            15  O2a O    23.1917  -18.6426
            16  C1a C    21.9801  -19.3422
            17  O2x O    18.2232  -14.7102
            18  C1x C    17.4003  -15.8428
            19  O2x O    18.2232  -16.9754
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   10  14 2
            16    7  15 1
            17   15  16 1
            18    4  17 1
            19   17  18 1
            20   18  19 1
            21    5  19 1


entry: D02304
name: --- - Lysine (USAN) - L-Lysine
formula: C6H14N2O2
activity: Amino Acid
remark: Same as: C00047
kcf:
ATOM        10
            1   C1c C    23.8453  -19.4262
            2   C1b C    25.0605  -18.7484
            3   C6a C    22.6943  -18.6783
            4   N1a N    23.8862  -20.8342
            5   C1b C    26.2700  -19.4613
            6   O6a O    21.4673  -19.3620
            7   O6a O    22.6942  -17.2759
            8   C1b C    27.4972  -18.7775
            9   C1b C    28.7067  -19.4964
            10  N1a N    29.9336  -18.8126
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1


entry: D02305
name: --- - Rosoxacin (USAN) - Roxadyl (TN) - ROS
formula: C17H14N2O3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        22
            1   C8y C    22.7013  -16.4943
            2   C8y C    22.7013  -15.0945
            3   C8x C    21.4891  -14.3947
            4   C8x C    20.2769  -15.0945
            5   C8y C    20.2769  -16.4943
            6   C8x C    21.4891  -17.1942
            7   N4y N    23.9136  -17.1942
            8   C8x C    25.1257  -16.4943
            9   C8y C    25.1257  -15.0945
            10  C8y C    23.9136  -14.3947
            11  O5x O    23.9136  -12.9949
            12  C6a C    26.3393  -14.3939
            13  O6a O    27.5529  -15.0945
            14  O6a O    26.3393  -12.9949
            15  C1b C    23.9136  -18.5939
            16  C1a C    22.7020  -19.2934
            17  C8y C    19.0633  -17.1949
            18  C8x C    17.8498  -16.4943
            19  C8x C    16.6376  -17.1942
            20  N5x N    16.6376  -18.5939
            21  C8x C    17.8511  -19.2945
            22  C8x C    19.0633  -18.5946
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 1
            17   15  16 1
            18    5  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1


entry: D02306
name: --- - Pefloxacin (USAN) - PFLX
formula: C17H20FN3O3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        24
            1   C8y C    23.3537  -16.5170
            2   C8y C    23.3537  -15.1174
            3   C8x C    22.1406  -14.4175
            4   C8y C    20.9276  -15.1174
            5   C8y C    20.9276  -16.5170
            6   C8x C    22.1406  -17.2169
            7   N4y N    24.5658  -17.2169
            8   C8x C    25.7779  -16.5170
            9   C8y C    25.7779  -15.1174
            10  C8y C    24.5658  -14.4175
            11  O5x O    24.5658  -13.0178
            12  C6a C    26.9915  -14.4167
            13  O6a O    28.2050  -15.1174
            14  O6a O    26.9915  -13.0178
            15  X   F    19.7155  -14.4173
            16  N1y N    19.7155  -17.2171
            17  C1x C    18.5024  -16.5169
            18  C1x C    17.2904  -17.2170
            19  N1y N    17.2906  -18.6167
            20  C1x C    18.5037  -19.3168
            21  C1x C    19.7157  -18.6168
            22  C1a C    16.0770  -19.3176
            23  C1b C    24.5658  -18.6166
            24  C1a C    23.3543  -19.3160
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    7  23 1
            26   23  24 1


entry: D02307
name: --- - Pefloxacin mesylate (USAN)
formula: C17H20FN3O3. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        29
            1   C8y C    20.0392  -16.5394
            2   C8y C    20.0392  -15.1398
            3   C8x C    18.8263  -14.4401
            4   C8y C    17.6134  -15.1398
            5   C8y C    17.6134  -16.5394
            6   C8x C    18.8263  -17.2391
            7   N4y N    21.2522  -17.2391
            8   C8x C    22.4651  -16.5394
            9   C8y C    22.4651  -15.1398
            10  C8y C    21.2522  -14.4401
            11  O5x O    21.2522  -13.0405
            12  C6a C    23.6780  -14.4401
            13  O6a O    24.8910  -15.1398
            14  O6a O    23.6780  -13.0405
            15  X   F    16.4005  -14.4401
            16  N1y N    16.4005  -17.2391
            17  C1x C    15.1876  -16.5394
            18  C1x C    13.9747  -17.2391
            19  N1y N    13.9747  -18.6387
            20  C1x C    15.1876  -19.3384
            21  C1x C    16.4005  -18.6387
            22  C1a C    12.7617  -19.3384
            23  C1b C    21.2522  -18.6387
            24  C1a C    20.0392  -19.3384
            25  S4a S    30.1625  -16.3994
            26  O1d O    31.5621  -16.3994
            27  C1a C    28.7630  -16.3994
            28  O3c O    30.1625  -14.9999
            29  O3c O    30.1625  -17.7990
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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    7  23 1
            26   23  24 1
            27   25  26 1
            28   25  27 1
            29   25  28 2
            30   25  29 2


entry: D02308
name: --- - Fumaric acid (NF)
formula: C4H4O4
activity: Acidifier
remark: Same as: C00122
kcf:
ATOM        8
            1   C6a C    20.4874  -15.2591
            2   C2b C    21.6984  -15.9611
            3   O6a O    19.2764  -15.9611
            4   O6a O    20.4874  -13.8610
            5   C2b C    22.9151  -15.2591
            6   C6a C    24.1261  -15.9611
            7   O6a O    25.3371  -15.2591
            8   O6a O    24.1261  -17.3592
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: D02309
name: --- - Methyl alcohol (NF) - Methanol
formula: CH4O
activity: Pharmaceutic aid [solvent]
remark: Same as: C00132
kcf:
ATOM        2
            1   C1a C    21.3500  -14.0700
            2   O1a O    22.7500  -14.0700
BOND        1
            1     1   2 1


entry: D02310
name: --- - Propionic acid (NF)
formula: C3H6O2
activity: Antimicrobial; Pharmaceutic aid [acidifying agent]
remark: Same as: C00163
kcf:
ATOM        5
            1   C6a C    24.7608  -18.7832
            2   C1b C    25.9723  -19.4856
            3   O6a O    23.5492  -19.4856
            4   O6a O    24.7608  -17.3845
            5   C1a C    27.1839  -18.7832
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: D02311
name: --- - Acetone (NF) - 2-Propanone - Acetone (TN)
formula: C3H6O
activity: Pharmaceutic aid [solvent]
remark: Same as: C00207
kcf:
ATOM        4
            1   C5a C    24.6171  -15.7736
            2   C1a C    23.4072  -16.4752
            3   C1a C    25.8269  -16.4752
            4   O5a O    24.6171  -14.3708
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: D02312
name: --- - Methylene blue (USP) - Methylthioninium chloride
formula: C18H20NS. 3H2O. Cl
activity: Antimethemoglobinemic; Antidote [to cyanide poisoning]
remark: Same as: C00220
kcf:
ATOM        24
            1   C8y C    16.2400  -14.9800
            2   C8y C    16.2400  -16.3800
            3   S2x S    17.4524  -17.0800 #+
            4   C8y C    18.6649  -16.3800
            5   C8y C    18.6649  -14.9800
            6   N5x N    17.4524  -14.2800
            7   C8x C    19.8773  -17.0800
            8   C8y C    21.0897  -16.3800
            9   C8x C    21.0897  -14.9800
            10  C8x C    19.8773  -14.2800
            11  C8x C    15.0276  -14.2800
            12  C8x C    13.8151  -14.9800
            13  C8y C    13.8151  -16.3800
            14  C8x C    15.0276  -17.0800
            15  C1c C    22.2873  -17.0715
            16  C1a C    23.4756  -16.3855
            17  C1a C    22.2874  -18.4797
            18  C1c C    12.5840  -17.0910
            19  C1a C    11.3788  -16.3953
            20  C1a C    12.5843  -18.4799
            21  X   Cl   17.5000  -18.6900 #-
            22  O0  O    28.9100  -16.8000
            23  O0  O    28.9100  -16.8000
            24  O0  O    28.9100  -16.8000
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1


entry: D02313
name: --- - Nitric acid (NF) - Nitrate
formula: HNO3
activity: Pharmaceutic aid [acidifying agent]
remark: Same as: C00244
kcf:
ATOM        4
            1   N2b N    30.3631  -19.0758 #+
            2   O3a O    30.3572  -17.6799
            3   O0  O    31.7123  -19.4380 #-
            4   O1b O    29.0081  -19.4380
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: D02314
name: --- - Benzaldehyde (NF)
formula: C7H6O
activity: Pharmaceutic aid [flavor]
remark: Same as: C00261
kcf:
ATOM        8
            1   C8y C    21.2198  -16.9894
            2   C8x C    20.0142  -17.6821
            3   C8x C    22.4450  -17.6821
            4   C4a C    21.2135  -15.5911
            5   C8x C    20.0142  -19.0931
            6   C8x C    22.4450  -19.0931
            7   O4a O    22.4194  -14.8921
            8   C8x C    21.2198  -19.8113
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1


entry: D02315
name: --- - Oleic acid (NF)
formula: C18H34O2
activity: Pharmaceutic agent [emulsion adjunct]
remark: Same as: C00712
kcf:
ATOM        20
            1   C1b C    22.3352  -17.2995
            2   C1b C    23.5449  -18.0032
            3   C1b C    21.1253  -18.0032
            4   C2b C    24.7607  -17.2995
            5   C6a C    19.9094  -17.2995
            6   C2b C    26.1620  -17.2995
            7   O6a O    18.7058  -18.0032
            8   C1b C    27.3718  -18.0032
            9   C1b C    28.5815  -17.2995
            10  C1b C    29.7973  -18.0032
            11  C1a C    31.2108  -17.2995
            12  O6a O    19.9065  -15.8903
            13  C1b C    22.3352  -17.2995
            14  C1b C    21.1253  -18.0032
            15  C1b C    22.3352  -17.2995
            16  C1b C    21.1253  -18.0032
            17  C1b C    28.5815  -17.2995
            18  C1b C    29.7973  -18.0032
            19  C1b C    28.5815  -17.2995
            20  C1b C    29.7973  -18.0032
BOND        19
            1     2   4 1
            2     4   6 2
            3     5   7 1
            4     6   8 1
            5     5  12 2
            6     1   2 1
            7     1   3 1
            8     3  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16   5 1
            13    8   9 1
            14    9  10 1
            15   10  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  11 1


entry: D02316
name: --- - Pectin (USP)
formula: (C26H36O23)n
activity: Pharmaceutic aid [suspending agent]; Protectant
remark: Same as: C00714 G10591
comment: Component of Donnagel (TN)
kcf:
ATOM        51
            1   C1y C    27.5041  -19.9221
            2   C1y C    27.5041  -18.6902
            3   O2a O    25.1571  -21.1464
            4   C1y C    28.5682  -20.5416
            5   O2x O    28.5682  -18.0781
            6   C7a C    26.4327  -18.0781
            7   C1y C    22.5273  -20.2063
            8   C1y C    29.6323  -19.9221
            9   O1a O    28.5682  -21.7661
            10  C1y C    29.6323  -18.6902
            11  O7a O    26.4634  -16.8391
            12  O7a O    25.3684  -18.6902
            13  O2x O    21.4485  -20.8184
            14  C1y C    22.5273  -18.9745
            15  O1a O    30.5797  -20.7601
            16  O2a O    31.8364  -17.8593
            17  C1y C    20.3771  -20.2063
            18  C1y C    21.4485  -18.3550
            19  O1a O    23.5914  -18.3550
            20  C1y C    34.0288  -18.6318
            21  C1y C    20.3771  -18.9745
            22  C6a C    19.3277  -20.8184
            23  O1a O    21.4485  -17.1231
            24  C1y C    34.0288  -19.8709
            25  C1y C    35.1002  -18.0198
            26  O2a O    18.1614  -17.9540
            27  O6a O    18.3875  -19.8846
            28  O2x O    35.1002  -20.4904
            29  C6a C    32.9648  -20.4904
            30  C1y C    36.1571  -18.6465
            31  O1a O    35.1002  -16.8025
            32  C1y C    15.9674  -19.0400
            33  C1x C    36.1571  -19.8709
            34  O6a O    32.0172  -19.5565
            35  O1a O    37.2286  -18.0198
            36  O2x O    14.8886  -18.4205
            37  C1y C    15.9674  -20.2718
            38  Z   *    39.8400  -20.8696
            39  C1y C    13.8171  -19.0400
            40  C1y C    14.8886  -20.8914
            41  O1a O    17.0898  -21.1102
            42  C1x C    13.8171  -20.2718
            43  C7a C    12.7531  -18.4205
            44  O1a O    14.8886  -22.1086
            45  Z   *     9.6244  -21.5288
            46  O7a O    12.7531  -17.1888
            47  O7a O    11.6889  -19.0400
            48  C1a C    27.6772  -16.1783
            49  O6a O    32.9648  -21.8904
            50  O6a O    19.3277  -22.2184
            51  C1a C    13.9423  -16.5027
BOND        54
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1 #Down
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   25  31 1 #Down
            31   32  26 1 #Down
            32   28  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 1 #Down
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1 #Up
            44   42  45 1
            45   43  46 1
            46   43  47 2
            47    8  10 1
            48   18  21 1
            49   30  33 1
            50   40  42 1
            51   11  48 1
            52   29  49 2
            53   22  50 2
            54   46  51 1


entry: D02317
name: --- - Tosufloxacin (USAN) - TFLX
formula: C19H15F3N4O3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        29
            1   C8y C    22.6649  -14.7751
            2   N4y N    23.8789  -15.4754
            3   C8y C    22.6649  -13.3743
            4   N5x N    21.4509  -15.4754
            5   C8y C    23.8789  -16.8762
            6   C8x C    25.0929  -14.7751
            7   C8y C    23.8322  -12.6739
            8   C8x C    21.4509  -12.6739
            9   C8y C    20.2369  -14.7751
            10  C8y C    25.0929  -17.5298
            11  C8x C    22.6649  -17.5298
            12  C8y C    25.0929  -13.3743
            13  O5x O    23.8322  -11.2732
            14  C8y C    20.2369  -13.3743
            15  N1y N    19.0230  -15.5222
            16  C8x C    25.0929  -18.9773
            17  X   F    26.2602  -16.8762
            18  C8x C    22.6649  -18.9306
            19  C6a C    26.2135  -12.6739
            20  X   F    19.0230  -12.6739
            21  C8y C    23.8789  -19.6310
            22  O6a O    27.4275  -13.3743
            23  O6a O    26.2135  -11.2732
            24  X   F    23.8789  -21.0784
            25  C1x C    17.7156  -14.9619
            26  C1x C    16.8284  -16.0357
            27  C1y C    17.5755  -17.2031
            28  C1x C    19.0230  -16.8762
            29  N1a N    17.0152  -18.5104
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   27  29 1


entry: D02318
name: --- - Lomefloxacin (USAN) - LFLX
formula: C17H19F2N3O3
activity: Antibacterial
remark: Same as: C07078 Therapeutic category: 6241
kcf:
ATOM        25
            1   C8y C    22.6826  -15.8502
            2   C8y C    22.6826  -14.4430
            3   N4y N    23.9491  -16.5538
            4   C8y C    21.4631  -16.5538
            5   C8y C    23.9491  -13.7394
            6   C8x C    21.4631  -13.7394
            7   C8x C    25.1687  -15.8502
            8   C1b C    23.9491  -17.9140
            9   C8y C    20.2904  -15.8970
            10  X   F    21.4631  -17.9140
            11  C8y C    25.1687  -14.4430
            12  O5x O    23.9491  -12.3322
            13  C8y C    20.2904  -14.4898
            14  N1y N    19.0709  -16.6006
            15  C6a C    26.3883  -13.7394
            16  X   F    19.0709  -13.8332
            17  C1x C    19.0709  -17.9610
            18  C1x C    17.8513  -15.9439
            19  O6a O    26.3883  -12.3322
            20  O6a O    27.6078  -14.4430
            21  C1y C    17.8513  -18.7114
            22  C1x C    16.6317  -16.6475
            23  N1x N    16.6317  -18.0078
            24  C1a C    17.8513  -20.1186
            25  C1a C    22.7296  -18.6176
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1


entry: D02319
name: --- - Ethyl acetate (NF)
formula: C4H8O2
activity: Pharmaceutic aid [solvent]
remark: Same as: C00849
kcf:
ATOM        6
            1   C1a C    19.7703  -17.2285
            2   C1b C    20.9012  -16.5159
            3   O7a O    22.1268  -17.2213
            4   C7a C    23.3523  -16.5089
            5   C1a C    24.5777  -17.2143
            6   O7a O    23.3493  -15.0911
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     4   6 2


entry: D02320
name: --- - Polyvinyl alcohol (USP) - Liquifilm tears(TN)
formula: (C2H4O)n
activity: Pharmaceutic aid [viscosity-increasing agent]
remark: Same as: C00980
kcf:
ATOM        5
            1   C1b C    15.2610  -10.6443
            2   C1a C    14.2210  -10.0472
            3   O1a O    15.2610  -11.8386
            4   Z   *    16.7738  -10.0472
            5   Z   *    12.7581  -10.6443
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: D02321
name: --- - Amsacrine (USAN) - Amsidyl (TN)
formula: C21H19N3O3S
activity: Antineoplastic
remark: Same as: C01553 Therapeutic category: 4290
kcf:
ATOM        28
            1   C8x C    18.9703  -17.2914
            2   C8x C    18.9703  -18.6915
            3   C8x C    20.1829  -19.3916
            4   C8y C    21.3955  -18.6915
            5   C8y C    21.3955  -17.2914
            6   C8x C    20.1829  -16.5913
            7   N5x N    22.6080  -19.3916
            8   C8y C    23.8205  -18.6915
            9   C8y C    23.8205  -17.2914
            10  C8y C    22.6080  -16.5913
            11  C8x C    25.0331  -19.3916
            12  C8x C    26.2457  -18.6915
            13  C8x C    26.2457  -17.2914
            14  C8x C    25.0331  -16.5913
            15  N1b N    22.6080  -15.1911
            16  C8y C    23.8226  -14.4899
            17  C8x C    25.0192  -15.1809
            18  C8x C    26.2319  -14.4810
            19  C8x C    26.2320  -13.0808
            20  C8y C    25.0353  -12.3899
            21  C8y C    23.8227  -13.0897
            22  O2a O    22.5945  -12.3803
            23  C1a C    21.3895  -13.0757
            24  N1b N    25.0355  -10.9909
            25  S4a S    26.2672  -10.2799
            26  C1a C    27.4798   -9.5798
            27  O3c O    25.5678   -9.0685
            28  O3c O    26.9678  -11.4934
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   21  22 1
            26   22  23 1
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2


entry: D02322
name: --- - Apramycin (USAN)
formula: C21H41N5O11
activity: Antibacterial
remark: Same as: C01555
kcf:
ATOM        37
            1   C1y C    11.4800  -23.8000
            2   C1y C    11.4800  -25.2000
            3   C1y C    12.6924  -25.9000
            4   C1y C    13.9049  -25.2000
            5   C1y C    13.9049  -23.8000
            6   C1x C    12.6924  -23.1000
            7   O2a O    16.1673  -25.9000
            8   C1y C    18.4297  -25.2000
            9   C1y C    18.4297  -23.8000
            10  O2x O    19.6422  -25.9000
            11  C1y C    20.8546  -25.2000
            12  C1y C    20.8546  -23.8000
            13  C1x C    19.6422  -23.1000
            14  C1y C    22.0670  -25.9000
            15  C1y C    23.2795  -25.2000
            16  C1y C    23.2795  -23.8000
            17  O2x O    22.0670  -23.1000
            18  O2a O    24.4919  -23.1000
            19  C1y C    25.7044  -21.0000
            20  C1y C    24.4919  -21.7000
            21  O1a O    10.2676  -25.9000
            22  N1a N    10.2676  -23.1000
            23  O1a O    12.6924  -27.2998
            24  N1a N    15.1360  -23.0890
            25  N1a N    17.2026  -23.0914
            26  C1y C    25.7044  -19.6000
            27  C1y C    24.4919  -18.9000
            28  C1y C    23.2795  -19.6000
            29  O2x O    23.2795  -21.0000
            30  O1a O    22.0670  -27.2999
            31  N1b N    24.5146  -25.9134
            32  C1a C    25.7219  -25.2166
            33  O1a O    26.9060  -21.6938
            34  N1a N    24.4919  -17.5000
            35  C1b C    22.0901  -18.9130
            36  O1a O    26.9060  -18.9062
            37  O1a O    20.9056  -19.5967
BOND        40
            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 #Up
            8     8   7 1 #Up
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   19  20 1
            21   20  18 1 #Up
            22    2  21 1 #Up
            23    1  22 1 #Down
            24    3  23 1 #Down
            25    5  24 1 #Down
            26    9  25 1 #Down
            27   16  18 1 #Down
            28   19  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   20  29 1
            33   14  30 1 #Up
            34   15  31 1 #Up
            35   31  32 1
            36   19  33 1 #Up
            37   27  34 1 #Up
            38   28  35 1 #Down
            39   26  36 1 #Down
            40   35  37 1


entry: D02323
name: --- - Tolrestat (USAN) - Alredase (TN)
formula: C16H14F3NO3S
activity: Inhibitor [aldose reductase]
remark: Same as: C01621
kcf:
ATOM        24
            1   C8y C    21.4118  -15.8743
            2   C8y C    21.4118  -17.2621
            3   C8y C    22.6160  -15.1643
            4   C8x C    20.2013  -15.1834
            5   C8y C    20.2013  -17.9718
            6   C8x C    22.6287  -17.9657
            7   C8x C    23.8645  -15.8743
            8   C2c C    22.6095  -13.7828
            9   C8x C    19.0036  -15.8743
            10  C8y C    19.0036  -17.2621
            11  C1d C    20.2649  -19.3472
            12  C8x C    23.8919  -17.2686
            13  N1c N    23.8011  -13.0921
            14  S0  S    21.4118  -13.0983
            15  O2a O    17.8121  -17.9465
            16  X   F    19.0736  -20.0317
            17  X   F    21.4564  -20.0381
            18  X   F    20.2460  -20.9011
            19  C1b C    25.3538  -13.9412
            20  C1a C    23.7949  -11.7103
            21  C1a C    16.6206  -17.2559
            22  C6a C    26.5326  -13.2313
            23  O6a O    27.7368  -13.8969
            24  O6a O    26.5412  -11.8498
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    7  12 1
            25    9  10 1


entry: D02324
name: --- - Alginic acid (NF)
formula: (C12H16O13)n
activity: Pharmaceutic aid [tablet binder and emulsifying agent]
remark: Same as: C01768 G00316 G02561 G07287 G07471 G08476 G10593
kcf:
ATOM        27
            1   C1y C    18.0600   -6.7900
            2   C1y C    18.0600   -8.1900
            3   C1y C    19.2724   -8.8900
            4   C1y C    20.4849   -8.1900
            5   C1y C    20.4849   -6.7900
            6   O2x O    19.2724   -6.0900
            7   C1y C    25.7097   -8.1900
            8   C1y C    25.7097   -6.7900
            9   O2a O    23.0973   -5.8100
            10  O2x O    26.9222   -8.8900
            11  C1y C    28.1346   -8.1900
            12  C1y C    28.1346   -6.7900
            13  C1y C    26.9222   -6.0900
            14  C6a C    16.8476   -6.0900
            15  O1a O    19.2724  -10.2898
            16  O1a O    16.8476   -8.8900
            17  O1a O    26.9222   -4.6903
            18  O1a O    29.3511   -6.0877
            19  O1a O    29.3511   -8.8923
            20  O6a O    15.6521   -6.7804
            21  O6a O    16.8475   -4.6902
            22  Z   *    13.9721   -8.8996
            23  Z   *    32.7186   -8.9008
            24  O1a O    21.7160   -9.1110
            25  C6a C    24.4826   -8.8986
            26  O6a O    23.2796   -7.9941
            27  O6a O    24.4828  -10.2899
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1 #Up
            9     5   9 1 #Up
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    1  14 1 #Up
            16    3  15 1 #Up
            17    2  16 1 #Down
            18   13  17 1 #Down
            19   12  18 1 #Down
            20   11  19 1 #Down
            21   14  20 2
            22   14  21 1
            23   16  22 1
            24   19  23 1
            25    4  24 1 #Up
            26    7  25 1 #Up
            27   25  26 1
            28   25  27 2


entry: D02325
name: --- - Dextrose (USP) - alpha-D-Glucose monohydrate - Cartose (TN)
formula: C6H12O6. H2O
activity: Replenisher [fluid and nutrient]
kcf:
ATOM        13
            1   C1y C    25.9710  -13.6042
            2   C1y C    25.9710  -15.0043
            3   O2x O    27.1844  -12.9041
            4   C1b C    24.7576  -12.9041
            5   C1y C    27.1844  -15.7044
            6   O1a O    24.7576  -15.7044
            7   C1y C    28.3979  -13.6042
            8   O1a O    23.6841  -13.7909
            9   C1y C    28.3979  -15.0043
            10  O1a O    27.1844  -17.1045
            11  O1a O    29.6113  -12.9041
            12  O1a O    29.6113  -15.7044
            13  O0  O    33.6483  -14.5377
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1


entry: D02326
name: --- - Cysteine hydrochloride (USP) - Cysteine hydrochloride (TN)
formula: C3H7NO2S. HCl. H2O
activity: Amino acid
comment: Component of Stronger neo minophagen C (TN)
kcf:
ATOM        9
            1   C1c C    18.5643  -15.9272
            2   C6a C    17.3961  -15.1797
            3   C1b C    19.7791  -15.2263
            4   N1a N    18.6111  -17.3290
            5   O6a O    16.1813  -15.8338
            6   O6a O    17.3961  -13.7779
            7   S1a S    20.9941  -15.9740
            8   X   Cl   24.3583  -15.9740
            9   O0  O    27.7692  -15.9272
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: D02327
name: --- - Doxylamine succinate (USP) - Decapryn (TN)
formula: C17H22N2O. C4H6O4
activity: Antihistaminic
remark: Therapeutic category: 4419
kcf:
ATOM        28
            1   C1d C    25.8213  -16.7820
            2   C8y C    24.6064  -17.4889
            3   C8y C    27.0422  -17.4712
            4   O2a O    25.8154  -15.3742
            5   C8x C    24.6121  -18.8965
            6   C8x C    23.3622  -16.8287
            7   N5x N    28.2804  -16.8052
            8   C8x C    27.0422  -18.8791
            9   C1b C    26.9662  -14.6557
            10  C8x C    23.4790  -19.6384
            11  C8x C    22.1822  -17.5822
            12  C8x C    29.4778  -17.5472
            13  C8x C    28.2395  -19.6149
            14  C8x C    22.1880  -18.9841
            15  C8x C    29.4778  -18.9550
            16  C1a C    24.6088  -16.0820
            17  C1b C    28.1716  -15.3139
            18  N1c N    29.3368  -14.6036
            19  C1a C    30.5712  -15.2775
            20  C1a C    29.3039  -13.2302
            21  C1b C    35.6030  -17.1183
            22  C1b C    36.8122  -16.4173
            23  C6a C    34.3941  -16.4234
            24  C6a C    38.0331  -17.1126
            25  O6a O    33.1790  -17.1242
            26  O6a O    34.3825  -15.0214
            27  O6a O    39.2423  -16.4116
            28  O6a O    38.0213  -18.5146
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13   10  14 2
            14   12  15 2
            15   11  14 1
            16   13  15 1
            17    1  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 2


entry: D02328
name: --- - Zopolrestat (USAN) - Alond (TN)
formula: C19H12F3N3O3S
activity: Antidiabetic; Inhibitor [aldose reductase]
remark: Same as: C01865
kcf:
ATOM        29
            1   C8y C    20.2002  -17.7215
            2   C8y C    20.2645  -19.1255
            3   C8y C    21.4228  -17.0312
            4   C8x C    18.9952  -17.0255
            5   C8y C    21.4053  -19.8334
            6   C8x C    18.9952  -19.8275
            7   N5x N    22.6280  -17.7215
            8   C1b C    21.4111  -15.6333
            9   C8x C    17.7784  -17.7215
            10  N4y N    22.6163  -19.1255
            11  O5x O    21.3994  -21.2256
            12  C8x C    17.7784  -19.1255
            13  C6a C    22.6163  -14.9255
            14  C1b C    23.8271  -19.8334
            15  O6a O    23.8329  -15.6273
            16  O6a O    22.6220  -13.5272
            17  C8y C    25.0438  -19.1314
            18  N5x N    25.1960  -17.7392
            19  S2x S    26.3249  -19.7046
            20  C8y C    26.5589  -17.4467
            21  C8y C    27.2609  -18.6633
            22  C8x C    27.2668  -16.2298
            23  C8x C    28.6588  -18.6633
            24  C8y C    28.6648  -16.2358
            25  C8x C    29.3551  -17.4467
            26  C1d C    29.6533  -15.2414
            27  X   F    30.6433  -14.2514
            28  X   F    28.6838  -14.2746
            29  X   F    30.6665  -16.2515
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26    7  10 1
            27    9  12 1
            28   20  21 2
            29   24  25 1
            30   26  27 1
            31   26  28 1
            32   26  29 1


entry: D02329
name: --- - Maltodextrin (NF) - Maltrin (TN)
formula: (C12H20O10)n
remark: Same as: C00718 C01935 G10495
activity:
Pharmaceutic aid [coating agent]; Pharmaceutic aid [tablet binder]; Pharmaceutic aid [tablet and capsule diluent]; Pharmaceutic aid [viscosity-increasing agent]

kcf:
ATOM        24
            1   C1y C    26.1262  -18.3572
            2   C1y C    26.1262  -17.1246
            3   O2a O    24.9962  -19.0300
            4   C1y C    27.1892  -18.9735
            5   O2x O    27.1892  -16.5133
            6   C1b C    25.0681  -16.5133
            7   C1y C    23.9280  -19.6411
            8   C1y C    28.2625  -18.3520
            9   O1a O    27.1892  -20.1957
            10  C1y C    28.2625  -17.1246
            11  O1a O    24.1333  -17.3094
            12  O2x O    22.8545  -19.0300
            13  C1y C    23.9280  -20.8687
            14  O1a O    29.3257  -18.9735
            15  O1a O    29.3257  -16.5133
            16  C1y C    21.7864  -19.6411
            17  C1y C    22.8545  -21.4850
            18  O1a O    24.9911  -21.4798
            19  Z   *    32.5651  -16.5133
            20  C1x C    21.7864  -20.8687
            21  C1b C    20.7386  -19.0300
            22  O1a O    22.8545  -22.7124
            23  Z   *    18.8076  -22.5149
            24  O1a O    19.7935  -19.8209
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1


entry: D02330
name: --- - Methylene chloride (NF)
formula: CH2Cl2
activity: Pharmaceutic aid [solvent]
remark: Same as: C02271
kcf:
ATOM        3
            1   C1b C    25.7366  -19.4169
            2   X   Cl   26.9479  -18.7148
            3   X   Cl   24.5254  -18.7148
BOND        2
            1     1   2 1
            2     1   3 1


entry: D02331
name: --- - Vitamin E (USP) - Eprolin (TN)
formula: C29H49O2R
activity: Vitamin E supplement
comment:
Vitamin E may consist of d- or dl-alpha tocopherol, d- or dl-alpha tocopheryl acetate, d- or dl-alpha tocopheryl acid succinate, mixed tocopherols concentrate, or d-alpha tocopheryl acetate concentrate. d-alpha Tocopherol (R = -H) [CPD:C02477] dl-alpha Tocopherol (CAS 10191-41-0) (R = -H) d-alpha Tocopheryl acetate (CAS 58-95-7) (R = -COCH3) dl-alpha Tocopheryl acetate (CAS 52225-20-4) (R = -COCH3) d-alpha Tocopheryl acid succinate (CAS 4345-03-3) (R = -COCH2CH2COOH) dl-alpha Tocopheryl acid succinate (CAS 17407-37-3) (R = -COCH2CH2COOH) Tocopherol (R = -H) [DR:D02332] Tocopherol acetate (R = -COCH3) [DR:D01735] Tocopherol calcium succinate [DR:D01406] Tocopherol nicotinate (R = -COC6H4N) [CPD:C12981] [DR:D01530]

kcf:
ATOM        32
            1   C8y C    12.1605  -10.1453
            2   C8y C    12.1605   -8.7747
            3   O2x O    13.4020  -10.8705
            4   C8y C    10.9868  -10.8705
            5   C1x C    13.4020   -8.0556
            6   C8y C    10.9868   -8.0556
            7   C1z C    14.5818  -10.1453
            8   C8y C     9.7453  -10.1453
            9   C1a C    10.9868  -12.2654
            10  C1x C    14.5818   -8.7747
            11  C8y C     9.7453   -8.7747
            12  C1a C    10.9868   -6.6607
            13  C1b C    15.8356  -10.8705
            14  C1a C     8.5100  -10.8705
            15  O2a O     8.5100   -8.0556
            16  C1b C    17.0278  -10.2312
            17  C1b C    18.2507  -10.9441
            18  C1c C    19.4922  -10.3050
            19  C1b C    20.7029  -11.0301
            20  C1a C    19.5352   -8.9467
            21  C1b C    21.9321  -10.3050
            22  C1b C    23.1181  -11.0301
            23  C1c C    24.3595  -10.3418
            24  C1b C    25.5578  -11.0977
            25  C1a C    24.3595   -8.9899
            26  C1b C    26.7747  -10.4156
            27  C1b C    27.9608  -11.1654
            28  C1c C    29.1899  -10.4156
            29  C1a C    29.1899   -9.0636
            30  C1a C    30.3883  -11.1654
            31  C1a C    14.5818  -11.9653
            32  R   R     7.3202   -8.7371
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  10 1
            31    8  11 2
            32    7  31 1 #Either
            33   15  32 1


entry: D02332
name: --- - Tocopherol (JP15) - Tocopherols excipient (NF)
formula: C28H48O2
activity: Pharmaceutic aid [antioxidant]
comment: Component of Juvela (TN)
kcf:
ATOM        30
            1   C8y C     9.9119  -13.2496
            2   C8y C     9.9119  -11.8940
            3   O2x O    11.1740  -13.9507
            4   C8y C     8.7433  -13.9507
            5   C1x C    11.1740  -11.1462
            6   C8x C     8.7433  -11.1462
            7   C1z C    12.3426  -13.2496
            8   C8y C     7.4813  -13.2496
            9   C1a C     8.7433  -15.3530
            10  C1x C    12.3426  -11.8940
            11  C8y C     7.4813  -11.8940
            12  C1b C    13.6046  -13.9507
            13  C1a C    12.3426  -14.6051
            14  C1a C     6.2660  -13.9507
            15  O1a O     6.2660  -11.1462
            16  C1b C    14.7731  -13.3431
            17  C1b C    16.0352  -14.0442
            18  C1c C    17.2505  -13.3898
            19  C1b C    18.4658  -14.1376
            20  C1a C    17.2505  -12.0342
            21  C1b C    19.6811  -13.3898
            22  C1b C    20.8965  -14.1376
            23  C1c C    22.1117  -13.4365
            24  C1b C    23.3270  -14.1844
            25  C1a C    22.1117  -12.0810
            26  C1b C    24.5424  -13.5301
            27  C1b C    25.7577  -14.2779
            28  C1c C    26.9729  -13.5301
            29  C1a C    26.9729  -12.1745
            30  C1a C    28.1883  -14.2779
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  10 1
            31    8  11 2


entry: D02333
name: --- - Coumermycin (USAN) - Coumermycin A1
formula: C55H59N5O20
activity: Antibacterial
remark: Same as: C05073
kcf:
ATOM        80
            1   C8y C    37.2086  -23.8655
            2   C8y C    37.2086  -25.2362
            3   C8x C    38.3738  -25.9216
            4   C8x C    39.6075  -25.2362
            5   C8y C    39.6075  -23.8655
            6   C8y C    38.3738  -23.1801
            7   O7x O    36.0435  -23.1801
            8   C8y C    34.8098  -23.8655
            9   C8y C    34.8098  -25.2362
            10  C8y C    36.0435  -25.9216
            11  O1a O    36.0435  -27.2924
            12  O7x O    33.6447  -23.1801
            13  C1a C    38.3738  -21.8093
            14  O2a O    40.7726  -23.1801
            15  N1b N    33.6447  -25.9216
            16  C5a C    32.4795  -25.2362
            17  C8y C    31.3144  -25.9216
            18  O5a O    32.4795  -23.8655
            19  C8y C    30.2178  -25.0992
            20  C8y C    29.0526  -25.9216
            21  C8x C    29.4638  -27.2238
            22  N4x N    30.8346  -27.2238
            23  C1a C    30.2178  -23.7284
            24  C5a C    27.8875  -25.2362
            25  N1b N    26.7223  -25.9216
            26  C8y C    25.4886  -25.2362
            27  C8y C    24.3235  -25.9216
            28  O5a O    27.8875  -23.8655
            29  C8y C    25.4886  -23.8655
            30  O7x O    24.3235  -23.1801
            31  C8y C    23.1583  -23.8655
            32  C8y C    23.1583  -25.2362
            33  O7x O    26.6538  -23.1801
            34  O1a O    24.3235  -27.2924
            35  C8y C    21.9247  -23.1801
            36  C8y C    20.7595  -23.8655
            37  C8x C    20.7595  -25.2362
            38  C8x C    21.9247  -25.9216
            39  C1a C    21.9247  -21.8093
            40  O2a O    19.5944  -23.1801
            41  C1y C    19.5944  -20.8498
            42  C1y C    20.7814  -20.1644
            43  C1y C    20.7814  -18.7937
            44  C1y C    19.5944  -18.1083
            45  C1z C    18.4073  -18.7937
            46  O2x O    18.4073  -20.1644
            47  O2a O    19.5944  -16.7375
            48  C1a C    17.2368  -18.1177
            49  C1a C    17.2201  -19.4790
            50  C1a C    18.4073  -16.0522
            51  C1y C    40.7726  -20.7813
            52  O2x O    41.9597  -20.1644
            53  C1z C    41.9597  -18.7937
            54  C1y C    40.7726  -18.1083
            55  C1y C    39.5855  -18.7937
            56  C1y C    39.5855  -20.1644
            57  C1a C    43.1302  -18.1177
            58  C1a C    43.1303  -19.4696
            59  O2a O    40.7726  -16.7375
            60  C1a C    41.9597  -16.0522
            61  O1a O    21.9686  -20.8498
            62  O7a O    23.5669  -20.1644
            63  C7a C    23.5669  -18.7937
            64  O7a O    22.1742  -18.1083
            65  O7a O    38.1928  -18.1083
            66  C7a C    36.8000  -18.7937
            67  O7a O    36.8000  -20.1644
            68  O1a O    38.3984  -20.8498
            69  C8y C    24.7561  -18.1071
            70  C8y C    35.6109  -18.1071
            71  C8x C    24.7561  -16.7364
            72  C8x C    35.6109  -16.7364
            73  N4x N    26.0598  -18.5308
            74  C8y C    26.8655  -17.4217
            75  C8x C    26.0598  -16.3128
            76  C8x C    34.3073  -16.3128
            77  C8y C    33.5016  -17.4217
            78  N4x N    34.3073  -18.5307
            79  C1a C    28.2302  -17.4217
            80  C1a C    32.1368  -17.4217
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Down
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Down
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Up
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Up
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1


entry: D02334
name: --- - Hypophosphorous acid (NF)
formula: H3PO2
activity: Pharmaceutic aid [antioxidant]
remark: Same as: C05339
kcf:
ATOM        3
            1   P1a P    18.9700  -13.8600
            2   O3b O    18.9700  -12.4600
            3   O1c O    20.3700  -13.8600
BOND        2
            1     1   2 2
            2     1   3 1


entry: D02335
name: --- - Menadione (USP) - Kappaxin (TN)
formula: C11H8O2
activity: Vitamin [prothrombogenic]
remark: Same as: C05377
kcf:
ATOM        13
            1   C8y C    17.9852  -12.1463
            2   C8y C    17.9852  -13.5493
            3   C5x C    19.1960  -11.4361
            4   C8x C    16.7743  -11.4594
            5   C5x C    19.2077  -14.2538
            6   C8x C    16.7743  -14.2595
            7   C2y C    20.4244  -12.1404
            8   O5x O    19.1903  -10.0506
            9   C8x C    15.5694  -12.1463
            10  C2x C    20.4303  -13.5552
            11  O5x O    19.2077  -15.6391
            12  C8x C    15.5694  -13.5493
            13  C1a C    21.6237  -11.4418
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1


entry: D02336
name: --- - Benzylpenicillin - Penicillin G
formula: C16H18N2O4S
remark: Same as: C05551 Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        23
            1   C1y C    15.5849  -20.3259
            2   C5x C    15.5849  -21.7303
            3   N1y N    16.9893  -21.7303
            4   C1y C    16.9893  -20.3259
            5   C1y C    18.3234  -22.1515
            6   C1z C    19.1659  -21.0280
            7   S2x S    18.3234  -19.9045
            8   C1a C    20.1491  -22.0111
            9   C1a C    20.1491  -20.0449
            10  C6a C    18.8149  -23.4856
            11  O6a O    20.2192  -23.4856
            12  O6a O    17.9722  -24.6090
            13  N1b N    14.3912  -19.6237
            14  C5a C    13.1975  -20.3259
            15  O5x O    14.3912  -22.4324
            16  O5a O    13.1975  -21.7303
            17  C1b C    11.9784  -19.6286
            18  C8y C    10.7864  -20.3236
            19  C8x C     9.5732  -19.6232
            20  C8x C     8.3601  -20.3236
            21  C8x C     8.3601  -21.7244
            22  C8x C     9.5732  -22.4248
            23  C8x C    10.7864  -21.7244
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: D02337
name: --- - Diethanolamine (NF) - Diolamine
formula: C4H11NO2
activity: Pharmaceutic aid [alkalizing agent]
remark: Same as: C06772
kcf:
ATOM        7
            1   N1b N    21.7462  -16.6587
            2   C1b C    20.5305  -17.3545
            3   C1b C    22.9620  -17.3545
            4   C1b C    19.3145  -16.6587
            5   C1b C    24.1779  -16.6587
            6   O1a O    18.0987  -17.3545
            7   O1a O    25.3879  -17.3545
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1


entry: D02338
name: --- - Acebutolol (USAN)
formula: C18H28N2O4
activity: Anti-adrenergic [beta-receptor]
remark: Same as: C06803 Therapeutic category: 2123
kcf:
ATOM        24
            1   C8y C    20.8600  -14.8400
            2   C8y C    19.6700  -15.5400
            3   C8x C    22.1200  -15.5400
            4   O2a O    20.8600  -13.4400
            5   C8x C    19.6700  -16.9400
            6   C5a C    18.4800  -14.8400
            7   C8x C    22.1200  -16.9400
            8   C1b C    22.0500  -12.7400
            9   C8y C    20.9300  -17.6400
            10  C1a C    17.2200  -15.6100
            11  O5a O    18.4800  -13.4400
            12  C1c C    23.2400  -13.3700
            13  N1b N    20.9300  -19.0400
            14  C1b C    24.5000  -12.6700
            15  O1a O    23.2400  -14.8400
            16  C5a C    19.7400  -19.7400
            17  N1b N    25.6900  -13.3700
            18  C1b C    18.4800  -19.1100
            19  O5a O    19.7400  -21.1400
            20  C1c C    26.8800  -12.6700
            21  C1b C    17.2900  -19.8100
            22  C1a C    28.1400  -13.3700
            23  C1a C    26.8800  -11.2700
            24  C1a C    16.1000  -19.0400
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2


entry: D02339
name: --- - Azlocillin (USAN)
formula: C20H23N5O6S
activity: Antibacterial
remark: Same as: C06839 Therapeutic category: 6111
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        32
            1   C1y C    12.1911   -8.5125
            2   C5x C    12.1911   -9.9100
            3   N1y N    13.5886   -9.9100
            4   C1y C    13.5886   -8.5125
            5   C1y C    14.9163  -10.3292
            6   C1z C    15.7547   -9.2113
            7   S2x S    14.9163   -8.0933
            8   C1a C    16.7329  -10.1895
            9   C1a C    16.7329   -8.2330
            10  C6a C    15.4054  -11.7267
            11  O6a O    16.8027  -11.7267
            12  O6a O    14.5669  -12.8446
            13  N1b N    11.0033   -7.8138
            14  C5a C     9.8155   -8.5125
            15  O5x O    11.0033  -10.6087
            16  O5a O     9.8155   -9.9100
            17  C1c C     8.5578   -7.8138
            18  C8y C     8.5578   -6.4163
            19  C8x C     9.8155   -5.7176
            20  C8x C     9.8155   -4.3201
            21  C8x C     8.5578   -3.6214
            22  C8x C     7.3700   -4.3201
            23  C8x C     7.3700   -5.7176
            24  N1b N     7.3700   -8.5125
            25  C5a C     6.1822   -7.8138
            26  N1y N     4.9245   -8.5125
            27  O5a O     6.1822   -6.4163
            28  C5x C     3.7849   -7.6935
            29  N1x N     2.6475   -8.5272
            30  C1x C     3.0889   -9.8665
            31  C1x C     4.4990   -9.8606
            32  O5x O     3.7784   -6.3000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2


entry: D02340
name: --- - Loxapine (USAN)
formula: C18H18ClN3O
activity: Tranquilizer [minor]
remark: Same as: C07104 Therapeutic category: 1179
kcf:
ATOM        23
            1   C2y C    25.9882  -17.8443
            2   C8y C    26.6502  -16.8747
            3   N1y N    25.9882  -19.2260
            4   N2x N    24.5255  -17.8443
            5   C8y C    26.6560  -15.4930
            6   C8y C    23.7939  -16.8630
            7   O2x O    25.1988  -14.5931
            8   C8y C    23.7765  -15.5046
            9   C8x C    22.5553  -14.8201
            10  C8x C    21.3519  -15.5355
            11  C8x C    21.3692  -16.8940
            12  C8x C    22.5905  -17.5784
            13  C8x C    27.8597  -17.5797
            14  C8y C    29.0750  -16.8848
            15  C8x C    29.0808  -15.5031
            16  C8x C    27.8713  -14.7981
            17  X   Cl   30.2594  -17.5752
            18  C1x C    24.7516  -19.9396
            19  C1x C    24.7514  -21.3396
            20  N1y N    25.9637  -22.0398
            21  C1x C    27.2003  -21.3262
            22  C1x C    27.2006  -19.9262
            23  C1a C    25.9635  -23.4500
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    6  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18    5  16 1
            19   14  17 1
            20    3  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    3  22 1
            26   20  23 1


entry: D02341
name: --- - Meclofenamic acid (USAN)
formula: C14H11Cl2NO2
activity: Anti-inflammatory
remark: Same as: C07117
kcf:
ATOM        19
            1   C8y C    26.3144  -18.7148
            2   N1b N    25.1053  -19.4158
            3   C8y C    27.5352  -19.4100
            4   C8y C    26.3144  -17.3072
            5   C8y C    23.8905  -18.7148
            6   C8y C    28.7500  -18.7148
            7   X   Cl   27.5409  -20.8176
            8   C8x C    27.5352  -16.6063
            9   X   Cl   25.1053  -16.6003
            10  C8y C    22.6755  -19.4158
            11  C8x C    23.8905  -17.3129
            12  C8x C    28.7500  -17.3072
            13  C1a C    29.9651  -19.4100
            14  C8x C    21.4547  -18.7148
            15  C6a C    22.6755  -20.8176
            16  C8x C    22.6755  -16.6063
            17  C8x C    21.4547  -17.3129
            18  O6a O    21.5075  -21.4307
            19  O6a O    23.8962  -21.5243
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19    8  12 2
            20   16  17 1


entry: D02342
name: --- - Bisoprolol (USAN)
formula: C18H31NO4
activity: Antihypertensive [beta-blocker]
remark: Same as: C06852 Therapeutic category: 2123
kcf:
ATOM        23
            1   C8y C    22.1200  -14.8400
            2   C8x C    23.3800  -15.5400
            3   C8x C    20.9300  -15.5400
            4   O2a O    22.1200  -13.4400
            5   C8x C    23.3800  -16.9400
            6   C8x C    20.9300  -16.9400
            7   C1b C    23.3100  -12.7400
            8   C8y C    22.1200  -17.6400
            9   C1c C    24.5700  -13.4400
            10  C1b C    22.1200  -19.0400
            11  C1b C    25.7600  -12.7400
            12  O1a O    24.5700  -14.8400
            13  O2a O    20.9300  -19.7400
            14  N1b N    26.9500  -13.4400
            15  C1b C    19.7400  -18.9700
            16  C1c C    28.2100  -12.7400
            17  C1b C    18.4800  -19.7400
            18  C1a C    29.4000  -13.4400
            19  C1a C    28.2100  -11.2700
            20  O2a O    17.2900  -18.9700
            21  C1c C    16.1000  -19.6700
            22  C1a C    14.8400  -18.9700
            23  C1a C    16.1000  -21.1400
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    6   8 2


entry: D02343
name: --- - Carboprost (USAN)
formula: C21H36O5
activity: Oxytocic
remark: Same as: C06872 Therapeutic category: 2499
kcf:
ATOM        26
            1   C1b C    28.2749  -13.9736
            2   C1b C    29.4679  -14.6624
            3   C1b C    30.6609  -13.9736
            4   C6a C    31.8540  -14.6624
            5   O6a O    33.0470  -13.9736
            6   C1y C    23.2740  -16.4533
            7   C1y C    23.2740  -15.0757
            8   C1y C    21.9653  -14.6624
            9   C1x C    21.1388  -15.7645
            10  C1y C    21.9653  -16.8666
            11  O1a O    21.5442  -13.3508
            12  O1a O    21.5442  -18.1783
            13  C1b C    24.4670  -13.9736
            14  C2b C    25.5913  -14.6624
            15  C2b C    27.1755  -14.6624
            16  O6a O    31.8540  -16.0397
            17  C2b C    24.4670  -17.6243
            18  C2b C    25.6601  -16.9355
            19  C1d C    26.8531  -17.6243
            20  C1b C    28.0461  -16.9355
            21  C1b C    29.2392  -17.6243
            22  C1b C    30.4322  -16.9355
            23  C1b C    31.6252  -17.6243
            24  C1a C    25.8791  -18.5983
            25  O1a O    27.8273  -18.5983
            26  C1a C    32.8056  -16.9427
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Down
            11   10  12 1 #Down
            12    7  13 1 #Down
            13   13  14 1
            14   14  15 2
            15    1  15 1
            16    4  16 2
            17    6  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1 #Up
            25   19  25 1 #Down
            26   23  26 1


entry: D02344
name: --- - Cefamandole (USAN)
formula: C18H18N6O5S2
activity: Antibacterial
remark: Same as: C06879 Therapeutic category: 6132
kcf:
ATOM        31
            1   C1y C    27.2763  -14.8861
            2   N1y N    27.2763  -16.2847
            3   C2y C    28.4875  -16.9838
            4   C2y C    29.6988  -16.2847
            5   C1x C    29.6988  -14.8861
            6   S2x S    28.4875  -14.1868
            7   C1y C    25.8776  -14.8861
            8   C5x C    25.8776  -16.2847
            9   N1b N    24.6666  -14.1868
            10  C5a C    23.4552  -14.8861
            11  O5a O    23.4552  -16.2847
            12  O5x O    24.6666  -16.9838
            13  C1c C    22.2440  -14.1868
            14  C1b C    30.9286  -16.9949
            15  C6a C    28.4875  -18.3822
            16  O6a O    27.2595  -19.0914
            17  O6a O    29.6818  -19.0719
            18  C8y C    21.0133  -14.8977
            19  C8x C    19.8035  -14.1992
            20  C8x C    18.5938  -14.8977
            21  C8x C    18.5938  -16.2945
            22  C8x C    19.8035  -16.9930
            23  C8x C    21.0133  -16.2945
            24  O1a O    22.2440  -12.7836
            25  S2a S    32.1447  -16.2931
            26  C8y C    33.3557  -16.9925
            27  N5x N    33.7794  -18.2378
            28  N5x N    35.1786  -18.2682
            29  N5x N    35.6400  -16.9469
            30  N4y N    34.5259  -16.0999
            31  C1a C    34.5246  -14.6899
BOND        34
            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    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1


