# drugs

entry: D00790
name: --- - Chlorprothixene (JAN/USAN) - Taractan (TN)
formula: C18H18ClNS
activity: Antipsychotic
remark: Same as: C07953 Therapeutic category: 1179
kcf:
ATOM        21
            1   C8x C    22.8268  -17.0417
            2   C8x C    22.8268  -18.4443
            3   C8x C    24.0414  -19.1456
            4   C8y C    25.2562  -18.4443
            5   C8y C    25.2562  -17.0417
            6   C8x C    24.0414  -16.3404
            7   S2x S    26.4709  -19.1456
            8   C8y C    27.6856  -18.4443
            9   C8y C    27.6856  -17.0417
            10  C8y C    26.4709  -16.3404
            11  C8x C    28.9005  -19.1456
            12  C8x C    30.1151  -18.4443
            13  C8y C    30.1151  -17.0417
            14  C8x C    28.9005  -16.3404
            15  C2b C    26.4709  -14.9377
            16  C1b C    27.6877  -14.2352
            17  C1b C    28.8865  -14.9275
            18  N1c N    30.0756  -14.2410
            19  C1a C    31.2693  -14.9305
            20  C1a C    30.0758  -12.8340
            21  X   Cl   31.3339  -16.3381
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1


entry: D00791
name: --- - Fluphenazine hydrochloride (JAN/USP) - Prolixin (TN)
formula: C22H26F3N3OS. 2HCl
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        32
            1   C8y C    17.5906  -18.6799
            2   N1y N    18.8104  -17.9762
            3   C8y C    17.5906  -20.0874
            4   C8x C    16.3709  -17.9762
            5   C8y C    20.0771  -18.6799
            6   C1b C    18.8104  -16.5688
            7   S2x S    18.8104  -20.7441
            8   C8x C    16.3709  -20.7441
            9   C8x C    15.1981  -18.6799
            10  C8y C    20.0771  -20.0404
            11  C8x C    21.2969  -17.9762
            12  C1b C    20.0771  -15.8651
            13  C8x C    15.1981  -20.0404
            14  C8x C    21.2969  -20.7441
            15  C8y C    22.5166  -18.7269
            16  C1b C    20.0771  -14.4106
            17  C8x C    22.5166  -20.0404
            18  N1y N    21.2969  -13.7069
            19  C1x C    21.2969  -12.3464
            20  C1x C    22.4697  -14.4106
            21  C1x C    22.5166  -11.6427
            22  C1x C    23.7363  -13.7069
            23  N1y N    23.7363  -12.3464
            24  C1b C    25.0031  -11.6896
            25  C1d C    23.7377  -18.0443
            26  X   F    24.9535  -17.3633
            27  X   F    24.4615  -19.2609
            28  X   F    23.0559  -16.8714
            29  C1b C    26.2106  -12.4238
            30  O1a O    27.4410  -11.7503
            31  X   Cl   29.1469  -18.8393
            32  X   Cl   29.1469  -18.8393
BOND        33
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   24  29 1
            33   29  30 1


entry: D00792
name: --- - Fluphenazine enanthate (JP15/USP) - Prolixin enanthate (TN)
formula: C29H38F3N3O2S
activity: Antipsychotic
remark: Same as: C07955 Therapeutic category: 1172
kcf:
ATOM        38
            1   C8y C    13.8600  -17.5000
            2   C8y C    13.8600  -18.9000
            3   S2x S    15.0500  -19.6000
            4   C8y C    16.3100  -18.9000
            5   C8y C    16.3100  -17.5000
            6   N1y N    15.0500  -16.8000
            7   C8x C    17.5000  -19.6000
            8   C8x C    18.6900  -18.9000
            9   C8y C    18.6900  -17.5000
            10  C8x C    17.5000  -16.8000
            11  C8x C    12.6700  -16.8000
            12  C8x C    11.4100  -17.5000
            13  C8x C    11.4100  -18.9000
            14  C8x C    12.6700  -19.6000
            15  C1d C    19.8800  -16.8000
            16  X   F    21.0700  -16.1000
            17  X   F    20.5800  -17.9900
            18  X   F    19.1800  -15.6100
            19  C1b C    15.0500  -15.4000
            20  C1b C    16.2400  -14.7000
            21  C1b C    16.2400  -13.3000
            22  N1y N    17.4300  -12.6000
            23  C1x C    18.6900  -13.2300
            24  C1x C    19.8800  -12.5300
            25  N1y N    19.8800  -11.1300
            26  C1x C    18.6200  -10.4300
            27  C1x C    17.4300  -11.2000
            28  C1b C    21.1400  -10.4300
            29  C1b C    22.3300  -11.0600
            30  O7a O    23.5200  -10.3600
            31  C7a C    24.7800  -10.9900
            32  C1b C    25.9700  -10.2200
            33  O7a O    24.7800  -12.3900
            34  C1b C    27.2300  -10.9200
            35  C1b C    28.3500  -10.1500
            36  C1b C    29.6100  -10.7800
            37  C1b C    30.8000  -10.0100
            38  C1a C    32.0600  -10.7100
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    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    9  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    6  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1


entry: D00793
name: --- - Fluphenazine decanoate (JAN/USP) - Prolixin decanoate (TN)
formula: C32H44F3N3O2S
activity: Antipsychotic
remark: Same as: C07956 Therapeutic category: 1172
kcf:
ATOM        41
            1   C8y C    21.6455  -18.0808
            2   N1y N    22.8369  -17.3800
            3   C8y C    21.6455  -19.4824
            4   C8x C    20.4542  -17.3800
            5   C8y C    24.0983  -18.0808
            6   S2x S    22.8369  -20.1833
            7   C8x C    20.4542  -20.1833
            8   C8x C    19.1927  -18.0808
            9   C8y C    24.0983  -19.4824
            10  C8x C    25.2897  -17.3800
            11  C8x C    19.1927  -19.4824
            12  C8x C    25.2897  -20.1833
            13  C8y C    26.4811  -18.0808
            14  C8x C    26.4811  -19.4824
            15  C1d C    27.6724  -17.3800
            16  X   F    28.8638  -16.6792
            17  X   F    26.9716  -16.1887
            18  X   F    28.3733  -18.5714
            19  C1b C    22.8369  -15.9784
            20  C1b C    24.0283  -15.2776
            21  C1b C    24.0283  -13.8760
            22  N1y N    25.2196  -13.1752
            23  C1x C    25.2196  -11.7736
            24  C1x C    26.4110  -13.8760
            25  C1x C    26.4110  -11.0728
            26  C1x C    27.6724  -13.1752
            27  N1y N    27.6724  -11.7736
            28  C1b C    28.8638  -11.0728
            29  C1b C    30.0552  -11.7736
            30  O7a O    31.2466  -11.0728
            31  C7a C    32.5080  -11.7736
            32  C1b C    33.6994  -11.0728
            33  O7a O    32.5080  -13.1752
            34  C1b C    35.0307  -11.7736
            35  C1a C    36.3622  -11.0728
            36  C1b C    33.6994  -11.0728
            37  C1b C    35.0307  -11.7736
            38  C1b C    33.6994  -11.0728
            39  C1b C    35.0307  -11.7736
            40  C1b C    33.6994  -11.0728
            41  C1b C    35.0307  -11.7736
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  33 2
            35   26  27 1
            36   31  32 1
            37   32  34 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  35 1


entry: D00794
name: --- - Loxapine succinate (USP) - Loxitane (TN)
formula: C18H18ClN3O. C4H6O4
activity: Tranquilizer [minor]
remark: Therapeutic category: 1179
kcf:
ATOM        31
            1   C2y C    25.8735  -17.8355
            2   C8y C    26.5326  -16.8702
            3   N1y N    25.8735  -19.2111
            4   N2x N    24.4173  -17.8355
            5   C8y C    26.5384  -15.4946
            6   C8y C    23.6889  -16.8586
            7   O2x O    25.0876  -14.5987
            8   C8y C    23.6716  -15.5062
            9   C8x C    22.4558  -14.8247
            10  C8x C    21.2577  -15.5369
            11  C8x C    21.2749  -16.8894
            12  C8x C    22.4908  -17.5708
            13  C8x C    27.7367  -17.5721
            14  C8y C    28.9467  -16.8803
            15  C8x C    28.9525  -15.5047
            16  C8x C    27.7483  -14.8028
            17  X   Cl   30.1259  -17.5676
            18  C1x C    24.6424  -19.9216
            19  C1x C    24.6422  -21.3154
            20  N1y N    25.8491  -22.0125
            21  C1x C    27.0803  -21.3021
            22  C1x C    27.0806  -19.9083
            23  C1a C    25.8489  -23.4165
            24  C6a C    35.6249  -20.5041
            25  C1b C    34.4111  -21.2101
            26  O6a O    36.8446  -21.2101
            27  O6a O    35.6249  -19.1093
            28  C1b C    33.2031  -20.5099
            29  C6a C    31.9951  -21.2159
            30  O6a O    30.7812  -20.5158
            31  O6a O    31.9951  -22.6107
BOND        33
            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
            27   24  25 1
            28   24  26 1
            29   24  27 2
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2


entry: D00795
name: --- - Mesoridazine besylate (USP) - Serentil (TN)
formula: C21H26N2OS2. C6H6O3S
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        36
            1   C8y C    19.7654  -18.6424
            2   N1y N    20.9836  -17.9429
            3   C8y C    19.7595  -20.0415
            4   C8x C    18.5528  -17.9369
            5   C8y C    22.1962  -18.6481
            6   C1b C    20.9778  -16.5438
            7   S2x S    20.9721  -20.7467
            8   C8x C    18.5528  -20.7410
            9   C8x C    17.3404  -18.6424
            10  C8y C    22.1845  -20.0472
            11  C8x C    23.4145  -17.9603
            12  C1b C    22.1903  -15.8443
            13  C8x C    17.3404  -20.0415
            14  C8x C    23.3853  -20.7526
            15  C8y C    24.5453  -18.6715
            16  C1y C    22.1903  -14.4511
            17  C8x C    24.6036  -20.0705
            18  C1x C    20.9778  -13.7457
            19  N1y N    23.3969  -13.7457
            20  C1x C    20.9778  -12.3525
            21  C1x C    23.3969  -12.3525
            22  C1x C    22.1903  -11.6587
            23  S4a S    25.7665  -17.9630
            24  C1a C    26.9870  -18.6641
            25  O3c O    25.7634  -16.5900
            26  C1a C    24.5875  -14.4284
            27  C8y C    32.2139  -17.8152
            28  C8x C    30.9955  -18.5205
            29  C8x C    33.4263  -18.5205
            30  S4a S    32.2022  -16.4162
            31  C8x C    30.9955  -19.9255
            32  C8x C    33.4263  -19.9255
            33  O1d O    32.1906  -15.0114
            34  O3c O    30.7974  -16.4162
            35  O3c O    33.6013  -16.4162
            36  C8x C    32.2139  -20.6191
BOND        39
            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 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1
            30   27  28 2
            31   27  29 1
            32   27  30 1
            33   28  31 1
            34   29  32 2
            35   30  33 1
            36   30  34 2
            37   30  35 2
            38   31  36 2
            39   32  36 1


entry: D00796
name: --- - Molindone hydrochloride (USP) - Moban (TN)
formula: C16H25N2O2. Cl
activity: Antipsychotic
remark: Therapeutic category: 1179
kcf:
ATOM        21
            1   C8y C    23.2517  -16.3041
            2   C8y C    23.2517  -14.8983
            3   C8y C    21.9098  -16.7359
            4   C5x C    24.4707  -17.0101
            5   N4x N    21.9157  -14.4665
            6   C1x C    24.4707  -14.2041
            7   C8y C    21.0872  -15.5983
            8   C1b C    21.2040  -17.9434
            9   C1y C    25.6783  -16.3041
            10  O5x O    24.5233  -18.4159
            11  C1x C    25.6783  -14.9040
            12  C1a C    19.6814  -15.5866
            13  C1a C    19.8448  -18.2992
            14  C1b C    26.8859  -17.0042
            15  N2y N    28.0877  -16.2984 #+
            16  C1x C    29.2953  -16.9925
            17  C1x C    28.0818  -14.9040
            18  C1x C    30.5028  -16.2867
            19  C1x C    29.2836  -14.2041
            20  O2x O    30.4969  -14.8983
            21  X   Cl   28.1926  -19.7810 #-
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   7 1
            21    9  11 1
            22   19  20 1


entry: D00797
name: --- - Promazine hydrochloride (USP) - Sparine (TN)
formula: C17H20N2S. HCl
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        21
            1   N1y N    23.8814  -19.8042
            2   C8y C    22.6622  -20.4986
            3   C8y C    25.0951  -20.5043
            4   C1b C    23.8814  -18.4039
            5   C8y C    22.6563  -21.8987
            6   C8x C    21.4545  -19.7984
            7   C8y C    25.1534  -21.9046
            8   C8x C    26.3086  -19.8218
            9   C1b C    25.0892  -17.6980
            10  S2x S    23.8698  -22.6105
            11  C8x C    21.4545  -22.6047
            12  C8x C    20.2351  -20.4986
            13  C8x C    26.2852  -22.6221
            14  C8x C    27.5163  -20.5277
            15  C1b C    25.0892  -16.3035
            16  C8x C    20.2351  -21.8987
            17  C8x C    27.5046  -21.9279
            18  N1c N    26.2969  -15.6034
            19  C1a C    26.2969  -14.2090
            20  C1a C    27.5105  -16.3035
            21  X   Cl   29.9377  -19.1854
BOND        22
            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    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21   12  16 1
            22   14  17 1


entry: D00798
name: --- - Thioridazine hydrochloride (JP15/USP) - Mellaril (TN)
formula: C21H26N2S2. HCl
activity: Antipsychotic; Sedative-hypnotic
remark: Therapeutic category: 1172
kcf:
ATOM        26
            1   N1y N    23.5960  -17.9088
            2   C8y C    22.3761  -18.6092
            3   C8y C    24.8099  -18.6209
            4   C1b C    23.5901  -16.5080
            5   C8y C    22.3702  -20.0158
            6   C8x C    21.1679  -17.9029
            7   C8y C    24.7982  -20.0215
            8   C8x C    26.0298  -17.9262
            9   C1b C    24.8042  -15.8133
            10  S2x S    23.5843  -20.7162
            11  C8x C    21.1679  -20.7103
            12  C8x C    19.9480  -18.6092
            13  C8x C    26.0064  -20.7279
            14  C8y C    27.2322  -18.6442
            15  C1y C    24.8042  -14.4127
            16  C8x C    19.9480  -20.0158
            17  C8x C    27.2146  -20.0449
            18  N1y N    26.0181  -13.7123
            19  C1x C    23.5960  -13.7123
            20  C1x C    26.0181  -12.3172
            21  C1a C    27.2146  -14.4127
            22  C1x C    23.5960  -12.3172
            23  C1x C    24.8042  -11.6227
            24  S2a S    28.4627  -17.9562
            25  C1a C    29.7005  -18.6933
            26  X   Cl   33.2288  -18.0699
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    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7  10 1
            24   12  16 1
            25   14  17 1
            26   22  23 1
            27   14  24 1
            28   24  25 1


entry: D00799
name: --- - Trifluoperazine hydrochloride (JAN/USP) - Stelazine (TN)
formula: C21H24F3N3S. 2HCl
activity: Antipsychotic; Sedative-hypnotic
remark: Therapeutic category: 1172
kcf:
ATOM        30
            1   C8y C    20.9546  -18.6482
            2   N1y N    22.1730  -17.9486
            3   C8y C    20.9487  -20.0474
            4   C8x C    19.7478  -17.9427
            5   C8y C    23.3855  -18.6540
            6   C1b C    22.1730  -16.5437
            7   S2x S    22.1613  -20.7527
            8   C8x C    19.7478  -20.7470
            9   C8x C    18.5294  -18.6482
            10  C8y C    23.3739  -20.0531
            11  C8x C    24.5980  -17.9661
            12  C1b C    23.3798  -15.8499
            13  C8x C    18.5294  -20.0474
            14  C8x C    24.5749  -20.7586
            15  C8y C    25.8048  -18.6773
            16  C1b C    23.3798  -14.4567
            17  C8x C    25.8631  -20.0765
            18  N1y N    24.5865  -13.7512
            19  C1x C    25.7991  -14.4507
            20  C1x C    24.5865  -12.3520
            21  C1x C    27.0116  -13.7454
            22  C1x C    25.7991  -11.6526
            23  N1y N    27.0116  -12.3463
            24  C1a C    28.2243  -11.6409
            25  C1d C    27.0183  -17.9497
            26  X   F    28.2100  -17.2200
            27  X   F    27.7200  -19.1100
            28  X   F    26.3200  -16.7300
            29  X   Cl   31.6716  -18.2170
            30  X   Cl   31.6716  -18.2170
BOND        31
            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 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25    9  13 1
            26   15  17 1
            27   22  23 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1


entry: D00800
name: --- - Triflupromazine hydrochloride (JAN/USP) - Vesprin (TN)
formula: C18H19F3N2S. HCl
activity: Antipsychotic
remark: Therapeutic category: 1172
comment: withdrawal drug
kcf:
ATOM        25
            1   C8y C    21.4320  -18.2638
            2   N1y N    22.6508  -17.5641
            3   C8y C    21.4380  -19.6633
            4   C8x C    20.2250  -17.5641
            5   C8y C    23.8578  -18.2581
            6   C1b C    22.7149  -16.1646
            7   S2x S    22.6508  -20.3688
            8   C8x C    20.2250  -20.3688
            9   C8x C    19.0063  -18.2638
            10  C8y C    23.8519  -19.6576
            11  C8x C    25.0706  -17.5700
            12  C1b C    23.9219  -15.4591
            13  C8x C    19.0063  -19.6633
            14  C8x C    25.0590  -20.3631
            15  C8y C    26.2777  -18.2698
            16  C1b C    23.9219  -14.0655
            17  C8x C    26.2720  -19.6693
            18  N1c N    25.1349  -13.3658
            19  C1a C    25.1349  -11.9720
            20  C1a C    26.3477  -14.0655
            21  C1d C    27.4711  -17.5852
            22  X   F    28.6300  -16.8700
            23  X   F    28.1400  -18.7600
            24  X   F    26.7400  -16.3800
            25  X   Cl   32.6939  -18.1477
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21    9  13 1
            22   15  17 1
            23   15  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1


entry: D00803
name: --- - Diethylcarbamazine citrate (JP15/USP) - Hetrazan (TN)
formula: C10H21N3O. C6H8O7
activity: Anthelmintic
remark: Therapeutic category: 6428
kcf:
ATOM        27
            1   N1y N    16.7020  -17.1907
            2   C5a C    17.9163  -16.4960
            3   C1x C    16.7020  -18.5919
            4   C1x C    15.4993  -16.4960
            5   N1c N    19.1248  -17.1965
            6   O5a O    17.9163  -15.1006
            7   C1x C    15.4993  -19.2925
            8   C1x C    14.2850  -17.1907
            9   C1b C    19.1248  -18.5919
            10  C1b C    20.3275  -16.4960
            11  N1y N    14.2850  -18.5919
            12  C1a C    20.3275  -19.2925
            13  C1a C    21.5418  -17.1965
            14  C1a C    13.0707  -19.2925
            15  C1d C    28.7980  -16.8754
            16  C1b C    27.5895  -17.5701
            17  C1b C    30.0124  -17.5644
            18  C6a C    29.4928  -15.6553
            19  O1a O    28.0917  -15.6553
            20  C6a C    26.3810  -16.8812
            21  C6a C    30.0007  -18.9713
            22  O6a O    28.7806  -14.4351
            23  O6a O    30.8998  -15.6553
            24  O6a O    25.1608  -17.5818
            25  O6a O    26.3693  -15.4802
            26  O6a O    31.2150  -19.6778
            27  O6a O    28.7806  -19.6719
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8  11 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2


entry: D00804
name: --- - Ivermectin (JAN/USAN) - Stromectol (TN)
formula: C44H65O14R
remark: Same as: C07970 Therapeutic category: 6429
comment: Mixture of Ivermectin component B1a and Ivermectin component B1b
kcf:
ATOM        59
            1   C1z C    20.3576  -18.4137
            2   C1x C    20.3576  -19.8007
            3   O2x O    19.1752  -17.7260
            4   O2x O    21.5637  -19.1133
            5   C1x C    20.3576  -17.0386
            6   C1y C    19.1511  -20.4884
            7   C1y C    17.9691  -18.4014
            8   C1y C    22.7580  -18.4256
            9   C1x C    21.5637  -16.3509
            10  C1x C    17.9572  -19.7766
            11  O7x O    19.1392  -21.8635
            12  C1x C    16.7748  -17.7018
            13  C1y C    22.7699  -17.0386
            14  R   R    23.9641  -19.1133
            15  C7x C    17.9330  -22.5268
            16  C2x C    15.5687  -18.3896
            17  C1a C    23.9641  -16.3509
            18  C1y C    17.9330  -23.9019
            19  C2y C    14.3744  -17.7018
            20  C1z C    16.7629  -24.5777
            21  C2x C    19.1151  -24.5896
            22  C1y C    13.1802  -18.3896
            23  C1a C    14.3744  -16.3148
            24  C1y C    16.7629  -25.9528
            25  C2y C    15.5687  -23.8777
            26  O1a O    16.7507  -23.1785
            27  C2y C    19.1151  -25.9528
            28  O2a O    11.9740  -17.7018
            29  C1y C    13.1802  -19.7766
            30  O2x O    14.3625  -25.9528
            31  C1y C    17.9330  -26.6283
            32  C1x C    14.3625  -24.5777
            33  C2x C    15.5687  -22.5268
            34  C1a C    20.3212  -26.6402
            35  C1y C    10.3575  -17.7018
            36  C2x C    14.3744  -20.4643
            37  C1a C    11.9740  -20.4762
            38  O1a O    17.9208  -28.0153
            39  C2x C    14.3744  -21.8394
            40  C1x C    10.3575  -16.3267
            41  O2x O     9.1636  -18.4014
            42  C1y C     9.1636  -15.6271
            43  C1y C     7.9452  -17.7018
            44  C1y C     7.9452  -16.3267
            45  O2a O     9.1636  -14.2401
            46  C1a C     6.7510  -18.4014
            47  O2a O     6.7510  -15.6271
            48  C1a C    10.3575  -13.5524
            49  C1y C     5.3517  -15.6152
            50  C1x C     5.3517  -14.2278
            51  O2x O     4.1575  -16.3148
            52  C1y C     4.1456  -13.5524
            53  C1y C     2.9632  -15.6271
            54  C1y C     2.9513  -14.2401
            55  O2a O     4.1456  -12.1654
            56  C1a C     1.7571  -16.3267
            57  O1a O     1.7452  -13.5646
            58  C1a C     5.3398  -11.4535
            59  O7x O    19.1455  -23.2268
BOND        65
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1 #Down
            17   18  15 1 #Down
            18   16  19 2
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 2
            27   22  28 1 #Down
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 1
            32   25  33 2
            33   27  34 1
            34   35  28 1 #Down
            35   29  36 1
            36   29  37 1 #Down
            37   31  38 1 #Up
            38   33  39 1
            39   35  40 1
            40   35  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48   49  47 1 #Down
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   51  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1 #Up
            56   54  57 1 #Down
            57   55  58 1
            58    7  10 1
            59    9  13 1
            60   27  31 1
            61   30  32 1
            62   36  39 2
            63   43  44 1
            64   53  54 1
            65   15  59 2


entry: D00806
name: --- - Oxantel pamoate (USAN) - Telopar (TN)
formula: C23H16O6. C13H16N2O
activity: Anthelmintic
remark: Therapeutic category: 6429
kcf:
ATOM        45
            1   C8y C    22.0143  -17.7272
            2   C2b C    20.8081  -18.4206
            3   C8x C    22.0143  -16.3345
            4   C8x C    23.2147  -18.4265
            5   C2b C    19.5960  -17.7213
            6   C8y C    23.2206  -15.6411
            7   C8x C    24.4209  -17.7330
            8   C2y C    18.3898  -18.4089
            9   C8x C    24.4268  -16.3404
            10  O1a O    23.2263  -14.2483
            11  N1y N    18.3898  -19.8132
            12  N2x N    17.1835  -17.7156
            13  C1x C    17.1835  -20.5184
            14  C1a C    19.6076  -20.5184
            15  C1x C    15.9775  -18.4089
            16  C1x C    15.9775  -19.8132
            17  C8x C    27.0900  -18.8300
            18  C8x C    27.0900  -20.2300
            19  C8x C    28.3024  -20.9300
            20  C8x C    29.5149  -20.2300
            21  C8y C    29.5149  -18.8300
            22  C8y C    28.3024  -18.1300
            23  C8y C    30.7273  -18.1300
            24  C8y C    30.7273  -16.7300
            25  C8y C    29.5149  -16.0300
            26  C8x C    28.3024  -16.7300
            27  C1b C    32.6418  -18.9712
            28  C8y C    34.2583  -18.1402
            29  C8y C    35.4451  -18.8254
            30  C8y C    36.6575  -18.1253
            31  C8x C    36.6575  -16.7253
            32  C8y C    35.4706  -16.0402
            33  C8y C    34.2582  -16.7402
            34  C8x C    35.4451  -20.2254
            35  C8x C    36.6576  -20.9253
            36  C8x C    37.8700  -20.2253
            37  C8x C    37.8700  -18.8253
            38  C6a C    29.5149  -14.6302
            39  O6a O    30.7461  -13.9192
            40  O6a O    28.3213  -13.9410
            41  C6a C    35.4704  -14.6301
            42  O6a O    34.2726  -13.9387
            43  O6a O    36.6974  -13.9214
            44  O1a O    31.9418  -16.0288
            45  O1a O    33.0202  -16.0254
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16    7   9 2
            17   15  16 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   21  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   22  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   28  33 2
            37   29  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   30  37 1
            42   25  38 1
            43   38  39 2
            44   38  40 1
            45   32  41 1
            46   41  42 2
            47   41  43 1
            48   24  44 1
            49   33  45 1


entry: D00808
name: --- - Suramin hexasodium (USAN) - Bayer 205 (TN)
formula: C51H34N6O23S6. 6Na
activity: Antineoplastic
remark: Therapeutic category: 6419
kcf:
ATOM        92
            1   C8y C     7.5396  -11.8120
            2   C8y C     6.3464  -11.1353
            3   C8y C     8.7325  -11.1175
            4   C8y C     7.5484  -13.2009
            5   C8y C     6.3374   -9.7464
            6   C8x C     5.1533  -11.8296
            7   N1b N     9.9344  -11.8120
            8   C8x C     8.7325   -9.7374
            9   C8x C     6.3552  -13.9042
            10  S4a S     8.7415  -13.8952
            11  C8x C     7.5305   -9.0428
            12  S4a S     5.1355   -9.0428
            13  C8y C     5.1623  -13.2097
            14  C5a C    11.1454  -11.1084
            15  O3c O     8.0470  -15.0883
            16  O3c O     9.4270  -12.6933
            17  O0  O     9.9344  -14.5988 #-
            18  O3c O     5.8122   -7.8409
            19  O3c O     4.1473  -10.0400
            20  O0  O     3.9336   -8.3573 #-
            21  S4a S     3.9601  -13.9130
            22  C8y C    12.3117  -11.7852
            23  O5a O    11.1366   -9.7286
            24  O3c O     3.2480  -12.7111
            25  O3c O     2.7582  -14.6076
            26  O0  O     4.6369  -15.1061 #-
            27  C8x C    12.3295  -13.1384
            28  C8x C    13.4779  -11.0996
            29  C8y C    13.4779  -13.7973
            30  C8x C    14.6533  -11.7764
            31  N1b N    13.4870  -15.1508
            32  C8y C    14.6533  -13.1296
            33  C5a C    12.3295  -15.8363
            34  C1a C    15.8286  -13.7973
            35  C8y C    12.3295  -17.1896
            36  O5a O    11.1541  -15.1596
            37  C8x C    13.5048  -17.8485
            38  C8x C    11.1632  -17.8485
            39  C8y C    13.5048  -19.2108
            40  C8x C    11.1541  -19.2108
            41  N1b N    15.1787  -19.9585
            42  C8x C    12.3295  -19.9051
            43  C5a C    17.2531  -19.1839
            44  N1b N    19.2474  -19.7093
            45  O5a O    17.2531  -17.8307
            46  C8y C    21.1618  -19.0504
            47  C8x C    21.1618  -17.7060
            48  C8x C    22.3549  -19.7272
            49  C8y C    22.3371  -17.0292
            50  C8x C    23.5034  -19.0504
            51  C5a C    22.3280  -15.6760
            52  C8x C    23.5034  -17.7060
            53  N1b N    21.1352  -14.9905
            54  O5a O    23.4856  -14.9905
            55  C8y C    21.1352  -13.6460
            56  C8x C    22.3193  -12.9871
            57  C8y C    19.9598  -13.0049
            58  C8y C    22.3102  -11.6339
            59  C8x C    19.9510  -11.6426
            60  C1a C    18.8023  -13.6816
            61  C5a C    23.4677  -10.9393
            62  C8x C    21.1173  -10.9571
            63  N1b N    24.6697  -11.6248
            64  O5a O    23.4499   -9.5592
            65  C8y C    25.8628  -10.9127
            66  C8y C    27.0469  -11.6248
            67  C8x C    25.8628   -9.5326
            68  C8y C    28.2488  -10.9305
            69  C8y C    27.0469  -13.0049
            70  C8x C    27.0647   -8.8559
            71  C8y C    28.2579   -9.5414
            72  C8x C    29.4420  -11.6339
            73  C8x C    28.2401  -13.6995
            74  S4a S    25.8540  -13.6904
            75  S4a S    29.4598   -8.8559
            76  C8y C    29.4332  -13.0139
            77  O3c O    25.1773  -12.4885
            78  O3c O    24.6519  -14.3850
            79  O0  O    26.5662  -14.8836 #-
            80  O3c O    28.7831   -7.6361
            81  O3c O    30.4570   -9.8352
            82  O0  O    30.6796   -8.1525 #-
            83  S4a S    30.6439  -13.7082
            84  O3c O    29.9318  -14.9014
            85  O3c O    31.3207  -12.5063
            86  O0  O    31.8371  -14.4028 #-
            87  Z   Na    3.4350   -5.6862 #+
            88  Z   Na    3.5775  -17.3677 #+
            89  Z   Na    8.6078  -17.6525 #+
            90  Z   Na   26.8778  -17.1539 #+
            91  Z   Na   34.4547  -14.6076 #+
            92  Z   Na   32.1131   -5.9000 #+
BOND        93
            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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 2
            15   10  16 2
            16   10  17 1
            17   12  18 2
            18   12  19 2
            19   12  20 1
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   21  24 2
            24   21  25 2
            25   21  26 1
            26   22  27 2
            27   22  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 2
            36   35  37 2
            37   35  38 1
            38   37  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   46  48 2
            48   47  49 2
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   51  53 1
            53   51  54 2
            54   53  55 1
            55   55  56 2
            56   55  57 1
            57   56  58 1
            58   57  59 2
            59   57  60 1
            60   58  61 1
            61   58  62 2
            62   61  63 1
            63   61  64 2
            64   63  65 1
            65   65  66 1
            66   65  67 2
            67   66  68 2
            68   66  69 1
            69   67  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   71  75 1
            75   72  76 2
            76   74  77 2
            77   74  78 2
            78   74  79 1
            79   75  80 2
            80   75  81 2
            81   75  82 1
            82   76  83 1
            83   83  84 2
            84   83  85 2
            85   83  86 1
            86    8  11 1
            87    9  13 1
            88   30  32 1
            89   40  42 1
            90   50  52 2
            91   59  62 1
            92   70  71 2
            93   73  76 1


entry: D00809
name: --- - Amitriptyline hydrochloride (JP15/USP) - Elavil (TN)
formula: C20H23N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor
kcf:
ATOM        22
            1   C1x C    22.3053  -18.3173
            2   C8y C    21.4609  -17.2047
            3   C8y C    21.7970  -15.8442
            4   C2y C    23.0615  -15.2645
            5   C1x C    23.7149  -18.3426
            6   C8y C    24.3184  -15.8885
            7   C8y C    24.6057  -17.2610
            8   C8x C    20.7871  -14.8731
            9   C8x C    19.4414  -15.2623
            10  C8x C    19.1053  -16.6228
            11  C8x C    20.1152  -17.5936
            12  C8x C    25.9405  -17.6993
            13  C8x C    26.9876  -16.7623
            14  C8x C    26.7005  -15.3898
            15  C8x C    25.3654  -14.9515
            16  C2b C    23.0132  -13.8858
            17  C1b C    24.2405  -13.2028
            18  C1b C    25.4121  -13.9042
            19  N1c N    26.6376  -13.2223
            20  C1a C    27.8757  -13.9629
            21  C1a C    26.6597  -11.8503
            22  X   Cl   29.9627  -16.4829
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: D00810
name: --- - Choline salicylate (JAN/USAN) - Arthropan (TN)
formula: C7H5O3. C5H14NO
remark: Therapeutic category: 1143
kcf:
ATOM        17
            1   C8y C    22.3307  -15.6391
            2   C8y C    23.5378  -16.3332
            3   C8x C    21.1118  -16.3332
            4   C6a C    22.3365  -14.2337
            5   C8x C    23.5378  -17.7386
            6   O1a O    24.7509  -15.6391
            7   C8x C    21.1118  -17.7386
            8   O6a O    21.1176  -13.5279
            9   O0  O    23.5437  -13.5338 #-
            10  C8x C    22.3307  -18.4442
            11  C1a C    28.0702  -16.1704
            12  N1d N    29.2826  -15.4703 #+
            13  C1b C    30.4951  -16.1704
            14  C1b C    31.7076  -15.4703
            15  O1a O    32.9200  -16.1704
            16  C1a C    29.2826  -14.0705
            17  C1a C    29.2826  -16.8704
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   12  16 1
            16   12  17 1


entry: D00811
name: --- - Clomipramine hydrochloride (JP15/USP) - Anafranil (TN)
formula: C19H23ClN2. HCl
activity: Antidepressant
remark: Therapeutic category: 1174
comment: serotonin norepinephrine reuptake inhibitor
kcf:
ATOM        23
            1   C1x C    18.7534  -14.2894
            2   C8y C    17.9113  -13.1798
            3   C8y C    18.2465  -11.8230
            4   N1y N    19.5075  -11.2449
            5   C1x C    20.1592  -14.3146
            6   C8y C    20.7611  -11.8672
            7   C8y C    21.0476  -13.2359
            8   C8x C    17.2394  -10.8546
            9   C8y C    15.8974  -11.2427
            10  C8x C    15.5622  -12.5995
            11  C8x C    16.5693  -13.5676
            12  C8x C    22.3788  -13.6730
            13  C8x C    23.4230  -12.7386
            14  C8x C    23.1366  -11.3699
            15  C8x C    21.8052  -10.9328
            16  X   Cl   14.8980  -10.2821
            17  C1b C    19.5292   -9.8700
            18  C1b C    20.7532   -9.1889
            19  C1b C    21.9216   -9.8884
            20  N1c N    23.1437   -9.2083
            21  C1a C    24.3784   -9.9469
            22  C1a C    23.1657   -7.8400
            23  X   Cl   26.3900  -12.4600
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    9  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1


entry: D00812
name: --- - Desipramine hydrochloride (JAN/USP) - Norpramin (TN)
formula: C18H22N2. HCl
activity: Antidepressant
remark: Therapeutic category: 1174
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        21
            1   C1x C    12.5108  -18.1831
            2   C8y C    11.6661  -17.0701
            3   C8y C    12.0023  -15.7092
            4   N1y N    13.2672  -15.1293
            5   C1x C    13.9209  -18.2084
            6   C8y C    14.5246  -15.7535
            7   C8y C    14.8120  -17.1264
            8   C8x C    10.9921  -14.7378
            9   C8x C     9.6460  -15.1271
            10  C8x C     9.3098  -16.4880
            11  C8x C    10.3200  -17.4591
            12  C8x C    16.1472  -17.5648
            13  C8x C    17.1946  -16.6276
            14  C8x C    16.9074  -15.2547
            15  C8x C    15.5719  -14.8162
            16  C1b C    13.2889  -13.7502
            17  C1b C    14.5167  -13.0670
            18  C1b C    15.6886  -13.7686
            19  N1b N    16.9145  -13.0865
            20  C1a C    18.1530  -13.8273
            21  X   Cl   20.1707  -16.3481
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1


entry: D00813
name: --- - Ketorolac tromethamine (USP) - Toradol (TN)
formula: C15H13NO3. C4H11NO3
activity: Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        27
            1   N4y N    17.3522  -16.0984
            2   C8y C    16.2122  -16.9225
            3   C8y C    18.4860  -16.9225
            4   C1x C    16.9253  -14.7600
            5   C1y C    15.0784  -16.0926
            6   C8x C    16.6507  -18.2495
            7   C5a C    19.6959  -16.2211
            8   C8x C    18.0477  -18.2495
            9   C1x C    15.5167  -14.7600
            10  C6a C    13.8684  -16.7941
            11  C8y C    20.9059  -16.9225
            12  O5a O    19.6959  -14.8242
            13  O6a O    12.6585  -16.0926
            14  O6a O    13.8684  -18.1910
            15  C8x C    20.9059  -18.3196
            16  C8x C    22.1158  -16.2211
            17  C8x C    22.1158  -19.0151
            18  C8x C    23.3258  -16.9168
            19  C8x C    23.3258  -18.3196
            20  C1d C    28.3175  -16.8642
            21  C1b C    27.1075  -16.1628
            22  C1b C    29.5274  -16.1628
            23  C1b C    28.3175  -18.2612
            24  N1a N    28.3759  -15.4555
            25  O1a O    25.8976  -16.8642
            26  O1a O    30.7433  -16.8642
            27  O1a O    29.5274  -18.9626
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    5   9 1
            20    6   8 1
            21   18  19 1
            22   20  21 1
            23   20  22 1
            24   20  23 1
            25   20  24 1
            26   21  25 1
            27   22  26 1
            28   23  27 1


entry: D00814
name: --- - Doxepin hydrochloride (USP) - Sinequan (TN)
formula: C19H21NO. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        22
            1   C1x C    25.0100  -19.2714
            2   C8y C    24.1676  -18.1615
            3   C8y C    24.5029  -16.8042
            4   C2y C    25.7644  -16.2260
            5   O2x O    26.4163  -19.2267
            6   C8y C    27.0184  -16.8485
            7   C8y C    27.3050  -18.2177
            8   C8x C    23.4955  -15.8356
            9   C8x C    22.1531  -16.2238
            10  C8x C    21.8178  -17.5810
            11  C8x C    22.8252  -18.5495
            12  C8x C    28.6366  -18.6549
            13  C8x C    29.6812  -17.7202
            14  C8x C    29.3946  -16.3511
            15  C8x C    28.0628  -15.9138
            16  C2b C    25.7858  -14.7906
            17  C1b C    25.7858  -13.3885
            18  C1b C    27.0084  -12.6827
            19  N1c N    28.2126  -13.3780
            20  C1a C    29.3982  -12.6934
            21  C1a C    28.2129  -14.7934
            22  X   Cl   32.3127  -16.3324
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: D00816
name: --- - Nortriptyline hydrochloride (JP15/USP) - Pamelor (TN)
formula: C19H21N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        21
            1   C2y C    24.8617  -17.5697
            2   C8y C    24.1214  -16.5729
            3   C8y C    26.0800  -17.5581
            4   C2b C    24.8617  -19.0037
            5   C8y C    24.1214  -15.2381
            6   C8x C    22.9672  -17.2724
            7   C8y C    27.0418  -16.5788
            8   C8x C    26.4414  -18.8814
            9   C1b C    23.6200  -19.7207
            10  C1x C    25.6078  -14.2996
            11  C8x C    22.9439  -14.5794
            12  C8x C    21.7898  -16.6138
            13  C1x C    27.0066  -15.2031
            14  C8x C    28.3708  -16.9286
            15  C8x C    27.7704  -19.2311
            16  C1b C    22.3843  -19.0095
            17  C8x C    21.7782  -15.2556
            18  C8x C    28.7380  -18.2517
            19  N1b N    21.1427  -19.7207
            20  C1a C    19.9070  -19.0095
            21  X   Cl   30.2651  -15.0865
BOND        22
            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    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   10  13 1
            21   12  17 1
            22   15  18 1


entry: D00817
name: --- - Bupropion hydrochloride (USP) - Wellbutrin (TN) - Zyban (TN)
formula: C13H18ClNO. HCl
activity: Antidepressant
remark: Therapeutic category: 1179 7990
comment: dopamine noradrenalin selective reuptake inhibitor (DNRI)
kcf:
ATOM        17
            1   C8y C    22.6463  -14.7815
            2   C5a C    21.4380  -14.0870
            3   C8x C    23.8544  -14.0810
            4   C8x C    22.6521  -16.1825
            5   C1c C    20.2297  -14.7874
            6   O5a O    21.4321  -12.6860
            7   C8y C    25.0687  -14.7815
            8   C8x C    23.8604  -16.8713
            9   N1b N    19.0155  -14.0870
            10  C1a C    20.2297  -16.1825
            11  C8x C    25.0687  -16.1708
            12  X   Cl   26.2770  -14.0810
            13  C1d C    17.8072  -14.7874
            14  C1a C    16.5989  -14.0927
            15  C1a C    17.8131  -16.1884
            16  C1a C    16.5814  -15.5580
            17  X   Cl   12.8165  -14.0810
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1


entry: D00818
name: --- - Maprotiline hydrochloride (JP15/USP) - Ludiomil (TN)
formula: C20H23N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        22
            1   X   Cl   29.2600  -16.5200
            2   C1x C    20.3000  -16.7300
            3   C1x C    20.3000  -17.8500
            4   C1z C    19.8100  -15.8200
            5   C8y C    18.5500  -16.5200
            6   C8y C    21.0700  -16.5200
            7   C1b C    19.8100  -14.3500
            8   C8y C    18.5500  -17.9200
            9   C8x C    17.3600  -15.7500
            10  C8y C    21.0700  -17.9900
            11  C8x C    22.3300  -15.8200
            12  C1b C    21.0700  -13.6500
            13  C1y C    19.8100  -18.6900
            14  C8x C    17.2900  -18.6200
            15  C8x C    16.1000  -16.4500
            16  C8x C    22.2600  -18.6900
            17  C8x C    23.5200  -16.5900
            18  C1b C    22.2600  -14.4200
            19  C8x C    16.1000  -17.9200
            20  C8x C    23.5200  -17.9900
            21  N1b N    23.5200  -13.7200
            22  C1a C    24.7800  -14.4200
BOND        24
            1     2   3 1
            2     4   5 1
            3     4   6 1
            4     4   7 1
            5     5   8 1
            6     5   9 2
            7     6  10 2
            8     6  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 2
            12    9  15 1
            13   10  16 1
            14   11  17 2
            15   12  18 1
            16   14  19 1
            17   16  20 2
            18   18  21 1
            19   21  22 1
            20   10  13 1
            21   15  19 2
            22   17  20 1
            23    3  13 1
            24    2   4 1


entry: D00819
name: --- - Nefazodone hydrochloride (USAN) - Serzone (TN)
formula: C25H32ClN5O2. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: withdrawal drag (in Canada) serotonin 2 antagonist and reuptake inhibitor (SARI)
kcf:
ATOM        34
            1   N4y N    22.2563  -18.7591
            2   C8y C    22.6585  -17.4126
            3   C8y C    23.4221  -19.5696
            4   C1b C    21.0379  -19.4646
            5   N5x N    24.0750  -17.4419
            6   C1b C    21.7958  -16.2992
            7   N4y N    24.5357  -18.7067
            8   O5x O    23.4571  -20.9744
            9   C1b C    19.8196  -18.7650
            10  C1a C    22.3380  -14.9935
            11  C1b C    25.6374  -19.4238
            12  O2a O    18.6012  -19.4703
            13  C1b C    26.7741  -18.7126
            14  C8y C    17.3771  -18.7650
            15  C1b C    27.9167  -19.4238
            16  C8x C    16.1587  -19.4703
            17  C8x C    17.3771  -17.3543
            18  N1y N    29.0418  -18.6834
            19  C8x C    14.9520  -18.7650
            20  C8x C    16.1587  -16.6547
            21  C1x C    29.0418  -17.2786
            22  C1x C    30.2542  -19.3888
            23  C8x C    14.9520  -17.3543
            24  C1x C    30.2542  -16.5731
            25  C1x C    31.4726  -18.6834
            26  N1y N    31.4726  -17.2786
            27  C8y C    32.6967  -16.5731
            28  C8x C    32.6967  -15.1625
            29  C8x C    33.9210  -17.2786
            30  C8y C    33.9210  -14.4571
            31  C8x C    35.1334  -16.5731
            32  C8x C    35.1334  -15.1625
            33  X   Cl   33.9210  -13.0522
            34  X   Cl   34.2300  -20.5100
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33    5   7 1
            34   20  23 1
            35   25  26 1
            36   31  32 1


entry: D00820
name: --- - Trazodone hydrochloride (JAN/USP) - Desyrel (TN)
formula: C19H22ClN5O. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
kcf:
ATOM        27
            1   N4y N    30.8741  -17.1851
            2   C8y C    31.5804  -15.9827
            3   C8y C    29.5021  -16.9050
            4   C8x C    31.5687  -18.3995
            5   N5x N    30.6406  -14.9435
            6   C8x C    32.9757  -15.9884
            7   N4y N    29.3621  -15.5098
            8   O5x O    28.4689  -17.8449
            9   C8x C    32.9640  -18.4052
            10  C8x C    33.6586  -17.2027
            11  C1b C    28.1537  -14.8150
            12  C1b C    26.9394  -15.5039
            13  C1b C    25.7252  -14.8034
            14  N1y N    24.5168  -15.4981
            15  C1x C    24.5111  -16.9050
            16  C1x C    23.2967  -14.8034
            17  C1x C    23.2967  -17.6114
            18  C1x C    22.0826  -15.4981
            19  N1y N    22.0826  -16.9050
            20  C8y C    20.8682  -17.6055
            21  C8x C    20.8682  -19.0065
            22  C8x C    19.6541  -16.8992
            23  C8y C    19.6541  -19.7071
            24  C8x C    18.4399  -17.6055
            25  C8x C    18.4399  -19.0065
            26  X   Cl   19.6541  -21.1139
            27  X   Cl   31.0091  -21.1625
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   23  26 1
            26    5   7 1
            27    9  10 1
            28   18  19 1
            29   24  25 2


entry: D00821
name: --- - Venlafaxine hydrochloride (JAN/USAN) - Effexor (TN)
formula: C17H27NO2. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin norepinephrine reuptake inhibitor
kcf:
ATOM        21
            1   C1z C    22.7220  -21.1618
            2   C1c C    23.9284  -20.4565
            3   C1x C    22.7220  -22.5662
            4   C1x C    21.5155  -20.4507
            5   C8y C    23.9226  -19.0577
            6   C1b C    25.1407  -21.1558
            7   C1x C    21.5155  -23.2540
            8   C1x C    20.3034  -21.1618
            9   C8x C    25.1407  -18.3643
            10  C8x C    22.6462  -18.3759
            11  N1c N    26.3528  -20.4507
            12  C1x C    20.3034  -22.5662
            13  C8x C    25.1407  -16.9598
            14  C8x C    22.7045  -16.9772
            15  C1a C    27.5650  -21.1558
            16  C1a C    26.3528  -19.0520
            17  C8y C    23.9226  -16.2604
            18  O2a O    23.9167  -14.8617
            19  C1a C    25.1290  -14.1623
            20  O1a O    23.9344  -21.8618
            21  X   Cl   29.4824  -16.5868
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 1
            16   13  17 2
            17   17  18 1
            18   18  19 1
            19    8  12 1
            20   14  17 1
            21    1  20 1


entry: D00822
name: --- - Citalopram hydrobromide (USAN) - Celexa (TN)
formula: C20H21FN2O. HBr
activity: Antidepressant [selective serotonin reuptake inhibitor]
remark: Therapeutic category: 1179
comment: serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        25
            1   C1z C    25.2140  -17.1075
            2   C8y C    23.8790  -16.6700
            3   O2x O    26.0478  -15.9763
            4   C8y C    23.8847  -15.2650
            5   C8x C    22.6778  -17.3697
            6   C1x C    25.2257  -14.8335
            7   C8x C    22.6778  -14.5654
            8   C8x C    21.4593  -16.6643
            9   C8y C    21.4593  -15.2650
            10  C3b C    20.2466  -14.5654
            11  N3a N    19.0343  -13.8655
            12  C8y C    25.2140  -18.5075
            13  C8x C    24.0032  -19.2065
            14  C8x C    24.0032  -20.6065
            15  C8y C    25.2156  -21.3065
            16  C8x C    26.4264  -20.6075
            17  C8x C    26.4264  -19.2075
            18  X   F    25.2153  -22.6799
            19  C1b C    26.6140  -17.1075
            20  C1b C    27.2986  -18.2932
            21  C1b C    28.6998  -18.2932
            22  N1c N    29.3899  -19.4882
            23  C1a C    30.7997  -19.4882
            24  C1a C    28.7046  -20.6751
            25  X   Br   20.5107  -20.3997
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1


entry: D00823
name: --- - Fluoxetine hydrochloride (JAN/USP) - Prozac (TN)
formula: C17H18F3NO. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: serotonin reuptake inhibitor
kcf:
ATOM        23
            1   C1c C    20.5485  -17.8188
            2   C8y C    20.5485  -19.2271
            3   O2a O    21.7758  -17.1117
            4   C1b C    19.3215  -17.1117
            5   C8x C    19.3155  -19.9342
            6   C8x C    21.7698  -19.9342
            7   C8y C    22.9971  -17.8188
            8   C1b C    18.1061  -17.8129
            9   C8x C    19.3155  -21.3482
            10  C8x C    21.7698  -21.3482
            11  C8x C    22.9971  -19.2271
            12  C8x C    24.2182  -17.1117
            13  N1b N    16.8788  -17.1059
            14  C8x C    20.5485  -22.0554
            15  C8x C    24.2125  -19.9342
            16  C8x C    25.4395  -17.8188
            17  C1a C    15.6575  -17.8129
            18  C8y C    25.4395  -19.2330
            19  C1d C    26.6609  -19.9400
            20  X   F    27.9757  -20.5770
            21  X   F    27.2511  -18.9409
            22  X   F    25.9713  -21.0737
            23  X   Cl   30.6600  -18.6900
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   10  14 2
            23   16  18 1


entry: D00824
name: --- - Fluvoxamine maleate (JAN/USAN) - Luvox (TN)
formula: C15H21F3N2O2. C4H4O4
activity: Antiobsessional agent
remark: Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        30
            1   C2b C    39.7600  -15.4000
            2   C2b C    41.4400  -15.4000
            3   C6a C    39.0600  -16.5900
            4   C6a C    42.1400  -16.5900
            5   O6a O    37.6600  -16.5900
            6   O6a O    39.7600  -17.7800
            7   O6a O    41.4400  -17.7800
            8   O6a O    43.5400  -16.5900
            9   C8y C    23.5900  -14.4900
            10  C8x C    23.5900  -15.8900
            11  C8x C    24.7800  -16.5900
            12  C8y C    26.0400  -15.8900
            13  C8x C    26.0400  -14.4900
            14  C8x C    24.7800  -13.7900
            15  C1d C    22.4000  -13.7900
            16  X   F    21.1400  -13.0900
            17  X   F    23.0300  -12.5300
            18  X   F    21.7700  -15.0500
            19  C2c C    27.2300  -16.5900
            20  C1b C    28.4900  -15.8900
            21  N2b N    27.2300  -17.9900
            22  O2a O    28.4900  -18.6900
            23  C1b C    29.6800  -17.9900
            24  C1b C    30.8700  -18.6900
            25  N1a N    32.0600  -17.9900
            26  C1b C    29.6100  -16.5900
            27  C1b C    30.8700  -15.8900
            28  C1b C    32.0600  -16.5900
            29  O2a O    33.2500  -15.8900
            30  C1a C    34.4400  -16.5900
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14    9  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   12  19 1
            19   19  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1


entry: D00825
name: --- - Sertraline hydrochloride (JAN/USAN) - Zoloft (TN)
formula: C17H17Cl2N. HCl
activity: Antidepressant
remark: Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        21
            1   C8y C    25.3101  -16.0857
            2   C1y C    26.5154  -16.7935
            3   C8y C    25.3160  -14.6932
            4   C8x C    24.1107  -16.7877
            5   C8y C    26.5095  -18.1919
            6   C1x C    27.7382  -16.0974
            7   C1y C    26.5271  -13.9969
            8   C8x C    24.1107  -13.9912
            9   C8x C    22.8939  -16.0857
            10  C8x C    25.3043  -18.8822
            11  C8x C    27.7322  -18.8938
            12  C1x C    27.7439  -14.6990
            13  N1b N    26.5329  -12.5930
            14  C8x C    22.8939  -14.6932
            15  C8y C    25.2984  -20.2862
            16  C8x C    27.7265  -20.2979
            17  C1a C    27.7556  -11.8967
            18  C8y C    26.5037  -20.9883
            19  X   Cl   24.0816  -20.9825
            20  X   Cl   26.4977  -22.3867
            21  X   Cl   31.2546  -18.4534
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1


entry: D00826
name: --- - Tranylcypromine sulfate - Parnate (TN)
formula: (C9H11N)2. H2SO4
remark: Therapeutic category: 1173
kcf:
ATOM        25
            1   C1y C    16.6589  -16.1557
            2   C8y C    15.4841  -16.8746
            3   C1y C    18.0323  -16.1557
            4   C1x C    17.3486  -14.9167
            5   C8x C    14.2976  -16.1557
            6   C8x C    15.4841  -18.3007
            7   N1a N    19.2247  -16.8746
            8   C8x C    13.0994  -16.8746
            9   C8x C    14.2976  -19.0197
            10  C8x C    13.0994  -18.3007
            11  S4a S    24.7388  -17.0375
            12  O3c O    24.7330  -15.6405
            13  O3c O    24.7330  -18.4343
            14  O1d O    23.3420  -17.0316
            15  O1d O    26.1356  -17.0375
            16  C1y C    16.6589  -16.1557
            17  C8y C    15.4841  -16.8746
            18  C8x C    14.2976  -16.1557
            19  C8x C    13.0994  -16.8746
            20  C8x C    13.0994  -18.3007
            21  C8x C    14.2976  -19.0197
            22  C8x C    15.4841  -18.3007
            23  C1y C    18.0323  -16.1557
            24  N1a N    19.2247  -16.8746
            25  C1x C    17.3486  -14.9167
BOND        26
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 2
            9     2   6 1
            10    3   7 1 #Up
            11    5   8 1
            12    6   9 2
            13    8  10 2
            14    3   4 1
            15    9  10 1
            16   16  17 1
            17   16  23 1
            18   16  25 1
            19   17  18 2
            20   17  22 1
            21   23  24 1 #Up
            22   18  19 1
            23   22  21 2
            24   19  20 2
            25   23  25 1
            26   21  20 1


entry: D00827
name: --- - Magnesium salicylate (USP) - Magnesium salicylate tetrahydrate - Magan (TN)
formula: C14H10MgO6. 4H2O
activity: Analgesic; Antipyretic; Antirheumatic
remark: Therapeutic category: 1143
kcf:
ATOM        25
            1   C8y C    26.1348  -17.6572
            2   C7a C    24.9450  -16.9690
            3   C8y C    26.1057  -19.0337
            4   C8x C    27.3421  -16.9983
            5   O7a O    23.7552  -17.6572
            6   O7a O    24.9450  -15.5926
            7   C8x C    27.2837  -19.7452
            8   O1a O    24.9041  -19.7045
            9   C8x C    28.5143  -17.7156
            10  Z   Mg   22.0113  -16.7532
            11  C8x C    28.4853  -19.0861
            12  O7a O    20.6406  -17.6865
            13  C7a C    19.4509  -18.3688
            14  C8y C    19.4509  -19.7452
            15  O7a O    18.2669  -17.6865
            16  C8y C    20.6406  -20.4334
            17  C8x C    18.2610  -20.4334
            18  C8x C    20.6406  -21.8099
            19  O1a O    21.8246  -19.7452
            20  C8x C    18.2610  -21.8099
            21  C8x C    19.4509  -22.4981
            22  O0  O    32.2339  -18.3489
            23  O0  O    32.2339  -18.3489
            24  O0  O    32.2339  -18.3489
            25  O0  O    32.2339  -18.3489
BOND        22
            1     1   4 2
            2     2   5 1
            3     2   6 2
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     7  11 1
            9    10  12 1
            10   12  13 1
            11   13  14 1
            12   13  15 2
            13   14  16 2
            14   14  17 1
            15   16  18 1
            16   16  19 1
            17   17  20 2
            18   18  21 2
            19    9  11 2
            20   20  21 1
            21    1   2 1
            22    1   3 1


entry: D00828
name: --- - Dehydroemetine - Mebadin (TN)
formula: C29H38N2O4
remark: Same as: C07996 Therapeutic category: 6419
kcf:
ATOM        35
            1   C1a C    20.9284  -10.7739
            2   C1a C    20.9284  -12.1733
            3   O2a O    22.1402  -12.8729
            4   C8y C    23.3522  -12.1733
            5   C8y C    23.3522  -10.7739
            6   O2a O    22.1402  -10.0742
            7   C8x C    24.5640  -12.8729
            8   C8y C    25.7759  -12.1733
            9   C8y C    25.7759  -10.7739
            10  C8x C    24.5640  -10.0742
            11  C1y C    26.9878  -12.8729
            12  N1y N    28.1997  -12.1733
            13  C1x C    28.1997  -10.7739
            14  C1x C    26.9878  -10.0742
            15  C1x C    26.9878  -14.2723
            16  C2y C    28.1997  -14.9720
            17  C2y C    29.4115  -14.2723
            18  C1x C    29.4115  -12.8729
            19  C1b C    28.1997  -16.3713
            20  C1y C    29.4115  -17.0710
            21  C1b C    30.6234  -14.9720
            22  C1a C    31.8580  -14.2589
            23  N1x N    28.1997  -17.7707
            24  C1x C    28.1997  -19.1701
            25  C1x C    29.4115  -19.8697
            26  C8y C    30.6234  -19.1701
            27  C8y C    30.6234  -17.7707
            28  C8x C    31.8353  -19.8697
            29  C8y C    33.0472  -19.1701
            30  C8y C    33.0472  -17.7707
            31  C8x C    31.8353  -17.0710
            32  O2a O    34.2591  -19.8697
            33  C1a C    35.4709  -19.1701
            34  C1a C    35.4709  -17.7707
            35  O2a O    34.2591  -17.0710
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 1
            21   16  19 1
            22   20  19 1 #Down
            23   17  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   20  27 1
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   27  31 2
            36   29  32 1
            37   32  33 1
            38   34  35 1
            39   30  35 1


entry: D00829
name: --- - Eflornithine hydrochloride (USAN) - Ornidyl (TN)
formula: C6H12F2N2O2. H2O. HCl
activity: Antineoplastic; Antiprotozoal
remark: Therapeutic category: 6419
kcf:
ATOM        14
            1   C1d C    18.3240  -17.0568
            2   C1b C    19.5346  -17.7586
            3   C6a C    18.3123  -15.6532
            4   C1c C    17.1193  -17.7586
            5   N1a N    18.3123  -18.4428
            6   C1b C    20.7452  -17.0568
            7   O6a O    19.5229  -14.9339
            8   O6a O    17.0900  -14.9573
            9   X   F    15.9028  -17.0626
            10  X   F    17.1193  -19.1563
            11  C1b C    21.9558  -17.7586
            12  N1a N    23.1722  -17.0568
            13  O0  O    27.7514  -16.7234
            14  X   Cl   27.3700  -18.6200
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11   11  12 1


entry: D00830
name: --- - Furazolidone (USP) - Furoxone (TN)
formula: C8H7N3O5
activity: Anti-infective, topical; Antiprotozoal [trichomonas, topical]
remark: Same as: C07999 Therapeutic category: 6290
kcf:
ATOM        16
            1   C7x C    32.2969  -15.4161
            2   N1y N    32.2969  -16.8280
            3   N2b N    31.0742  -17.5340
            4   C2b C    29.8685  -16.8377
            5   C8y C    28.6709  -17.5291
            6   O2x O    27.5568  -16.7006
            7   C8y C    26.4291  -17.5075
            8   C8x C    26.8480  -18.8294
            9   C8x C    28.2347  -18.8394
            10  N2b N    25.2064  -16.8015 #+
            11  O0  O    23.9835  -17.5075 #-
            12  O3a O    25.2069  -15.4164
            13  C1x C    33.6398  -17.2644
            14  C1x C    34.4697  -16.1221
            15  O7x O    33.6398  -14.9797
            16  O7x O    31.1527  -14.5847
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2


entry: D00831
name: --- - Mefloquine hydrochloride (JP15/USP) - Lariam (TN)
formula: C17H16F6N2O. HCl
activity: Antimalarial
remark: Therapeutic category: 6419
kcf:
ATOM        27
            1   C8y C    23.3195  -20.4710
            2   C8y C    23.3427  -19.0748
            3   C8y C    22.0926  -21.1544
            4   N5x N    24.5169  -21.1894
            5   C8y C    24.5579  -18.3972
            6   C8x C    22.1394  -18.3504
            7   C8x C    20.9593  -20.4359
            8   C1d C    22.1509  -22.5507
            9   C8y C    25.7379  -20.5060
            10  C8x C    25.7555  -19.1097
            11  C1c C    24.5403  -16.9951
            12  C8x C    20.9067  -19.0281
            13  X   F    20.7489  -22.5448
            14  X   F    23.5472  -22.5507
            15  X   F    22.1392  -23.9528
            16  C1d C    26.9355  -21.2188
            17  C1y C    25.7555  -16.2941
            18  O1a O    23.3253  -16.2998
            19  X   F    28.1390  -21.9198
            20  X   F    27.6248  -20.0036
            21  X   F    26.2287  -22.4280
            22  C1x C    26.9706  -16.9951
            23  N1x N    25.7555  -14.8920
            24  C1x C    28.1858  -16.2881
            25  C1x C    26.9706  -14.1910
            26  C1x C    28.1858  -14.8861
            27  X   Cl   30.7444  -18.0173
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  12 1
            27    9  10 1
            28   25  26 1


entry: D00833
name: --- - Nifurtimox - Lampit (TN)
formula: C10H13N3O5S
remark: Same as: C08002 Therapeutic category: 6419
kcf:
ATOM        19
            1   S2x S    29.5548  -14.8580
            2   C1x C    29.5142  -16.2463
            3   C1x C    28.3814  -14.1317
            4   O3c O    29.5432  -13.4637
            5   O3c O    30.7574  -15.5608
            6   C1y C    28.2943  -16.9029
            7   C1x C    27.0915  -14.7823
            8   N1y N    27.1208  -16.1650
            9   C1a C    28.2476  -18.2970
            10  N2b N    25.9065  -16.8216
            11  C2b C    24.6924  -16.0953
            12  C8y C    23.5596  -16.8388
            13  O2x O    23.1180  -18.1867
            14  C8x C    22.4092  -16.0081
            15  C8y C    21.7122  -18.1867
            16  C8x C    21.2707  -16.8388
            17  N2b N    20.8814  -19.3311 #+
            18  O3a O    19.4813  -19.1801
            19  O0  O    21.4565  -20.6150 #-
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19    7   8 1
            20   15  16 2


entry: D00834
name: --- - Pentamidine isetionate (JAN) - Pentam 300 (TN)
formula: C19H24N4O2. (C2H6O4S)2
remark: Therapeutic category: 6419
kcf:
ATOM        39
            1   C8y C    -4.7138   -0.4379
            2   C8x C    -5.2035   -0.7138
            3   C8x C    -4.7138    0.1276
            4   O2a O    -4.2310   -0.7138
            5   C8x C    -5.6897   -0.4379
            6   C8x C    -5.2035    0.4103
            7   C1b C    -3.7379   -0.4379
            8   C8y C    -5.6897    0.1276
            9   C1b C    -3.2552   -0.7138
            10  C2c C    -6.1724    0.4103
            11  C1b C    -2.7655   -0.4379
            12  N1a N    -6.6586    0.1276
            13  N2a N    -6.1724    0.9724
            14  C1b C    -2.2793   -0.7138
            15  C1b C    -1.7931   -0.4379
            16  O2a O    -1.3035   -0.7138
            17  C8y C    -0.8207   -0.4345
            18  C8x C    -0.3345   -0.7138
            19  C8x C    -0.8207    0.1276
            20  C8x C     0.1517   -0.4345
            21  C8x C    -0.3379    0.4138
            22  C8y C     0.1517    0.1276
            23  C2c C     0.6379    0.4138
            24  N1a N     1.1276    0.1310
            25  N2a N     0.6379    0.9759
            26  C1b C     3.6655    0.1414
            27  S4a S     4.2276    0.1483
            28  C1b C     3.1828    0.4241
            29  O1d O     4.2207    0.7069
            30  O3c O     4.7862    0.1483
            31  O3c O     4.2207   -0.4172
            32  O1a O     2.6931    0.1414
            33  C1b C     3.6655    0.1414
            34  S4a S     4.2276    0.1483
            35  C1b C     3.1828    0.4241
            36  O1d O     4.2207    0.7069
            37  O3c O     4.7862    0.1483
            38  O3c O     4.2207   -0.4172
            39  O1a O     2.6931    0.1414
BOND        38
            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   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 2
            29   27  31 2
            30   28  32 1
            31   33  34 1
            32   33  35 1
            33   34  36 1
            34   34  37 2
            35   34  38 2
            36   35  39 1
            37    6   8 1
            38   21  22 1


entry: D00835
name: --- - Alfentanil hydrochloride (USP) - Alfenta (TN)
formula: C21H32N6O3. HCl. H2O
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        32
            1   N1c N    25.4608  -16.3840
            2   C1z C    24.2326  -17.0650
            3   C8y C    26.6597  -17.1000
            4   C5a C    25.4723  -14.9873
            5   C1x C    24.2210  -18.4620
            6   C1x C    23.0338  -16.3492
            7   C1b C    25.4375  -17.7751
            8   C8x C    26.6830  -18.5026
            9   C8x C    27.8819  -16.4133
            10  C1b C    24.2676  -14.2713
            11  O5a O    26.6947  -14.3062
            12  C1x C    23.0104  -19.1488
            13  C1x C    21.8173  -17.0476
            14  O2a O    25.3966  -19.1721
            15  C8x C    27.8878  -19.2127
            16  C8x C    29.0867  -17.1350
            17  C1a C    23.0571  -14.9464
            18  N1y N    21.8057  -18.4444
            19  C1a C    26.6714  -19.8705
            20  C8x C    29.1101  -18.5376
            21  C1b C    20.6008  -19.1545
            22  C1b C    19.4020  -18.4387
            23  N4y N    18.1795  -19.1254
            24  C8y C    17.0563  -18.2816
            25  N5x N    17.7258  -20.4465
            26  N4y N    15.9040  -19.1371
            27  N5x N    16.3229  -20.4701
            28  C1b C    14.7165  -18.4154
            29  C1a C    13.4944  -19.1372
            30  O5x O    17.0601  -16.8701
            31  X   Cl   31.7429  -17.9067
            32  O0  O    34.9146  -17.9500
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   13  18 1
            30   16  20 2
            31   26  27 1
            32   24  30 2


entry: D00836
name: --- - Buprenorphine hydrochloride (JAN/USP) - Buprenex (TN)
formula: C30H43NO3. HCl
activity: Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        35
            1   C8y C    21.4668  -11.0976
            2   C8y C    21.4668  -12.4523
            3   C8y C    22.6184  -13.1297
            4   C8y C    23.8376  -12.4523
            5   C8x C    23.8376  -11.0976
            6   C8x C    22.6184  -10.4202
            7   C1z C    22.6184  -14.4844
            8   C1z C    23.8376  -15.1618
            9   C1y C    24.9891  -14.4844
            10  C1x C    24.9891  -13.1297
            11  C1y C    21.4668  -15.1618
            12  C1z C    21.4668  -16.5165
            13  C1y C    22.6184  -17.1939
            14  C1x C    23.8376  -16.5165
            15  C1a C    20.3153  -10.4202
            16  O2x O    20.6540  -13.9425
            17  C1x C    23.1602  -16.3133
            18  C1x C    22.1442  -15.3650
            19  C1x C    23.8376  -13.8071
            20  N1y N    26.1406  -15.1618
            21  C1x C    26.1406  -13.8071
            22  C1b C    27.2922  -14.4844
            23  C1y C    28.4437  -15.1618
            24  O2a O    20.3153  -17.1939
            25  C1d C    22.6184  -18.5486
            26  C1a C    19.1638  -16.5165
            27  C1x C    29.0915  -16.3301
            28  C1x C    29.7796  -15.1632
            29  O1a O    22.6184  -19.9033
            30  C1a C    21.2636  -18.5486
            31  C1d C    24.4472  -18.5486
            32  C1a C    25.8020  -18.5486
            33  C1a C    24.4472  -17.1939
            34  C1a C    24.4472  -19.9033
            35  X   Cl   30.1000  -18.2000
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    1  15 1
            18   11  16 1 #Down
            19   16   2 1
            20    8  17 1 #Down
            21   18  17 1
            22    7  19 1 #Up
            23    9  20 1 #Up
            24   19  21 1
            25   20  22 1
            26   22  23 1
            27   20  21 1 #Up
            28   12  24 1 #Up
            29   12  18 1 #Down
            30   13  25 1 #Down
            31   24  26 1
            32   23  27 1
            33   23  28 1
            34   27  28 1
            35   25  29 1
            36   25  30 1
            37   25  31 1
            38   31  32 1
            39   31  33 1
            40   31  34 1


entry: D00837
name: --- - Butorphanol tartrate (JAN/USP) - Stadol (TN)
formula: C21H29NO2. C4H6O6
activity: Analgesic; Antitussive
remark: Therapeutic category: 1149
kcf:
ATOM        34
            1   C1z C    14.4241  -15.0906
            2   C1z C    15.5897  -15.7724
            3   C8y C    14.4241  -13.7327
            4   C1x C    15.7120  -14.2164
            5   C1x C    13.2411  -15.7549
            6   C1y C    16.7784  -15.0381
            7   C1x C    15.5897  -17.1243
            8   O1a O    16.7667  -16.4600
            9   C8y C    15.5954  -13.0567
            10  C8x C    13.2354  -13.0567
            11  C1x C    17.9613  -14.2107
            12  C1x C    13.2294  -17.1127
            13  N1y N    17.9613  -15.6966
            14  C1x C    16.7726  -13.7444
            15  C1x C    14.4067  -17.7887
            16  C8x C    15.5954  -11.6990
            17  C8y C    13.2354  -11.6990
            18  C1b C    19.3133  -15.6966
            19  C8x C    14.4298  -11.0171
            20  O1a O    12.0639  -11.0171
            21  C1y C    19.9952  -16.8737
            22  C1x C    19.6456  -18.1849
            23  C1x C    21.3180  -17.2176
            24  C1x C    20.9626  -18.5289
            25  C1c C    23.4100  -14.8283
            26  C1c C    24.6163  -14.1290
            27  C6a C    22.1979  -14.1407
            28  O1a O    23.4042  -16.2270
            29  C6a C    25.8226  -14.8226
            30  O1a O    24.6046  -12.7304
            31  O6a O    20.9859  -14.8343
            32  O6a O    22.1922  -12.7363
            33  O6a O    27.0348  -14.1233
            34  O6a O    25.8168  -16.2210
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1
            29   25  26 1
            30   25  27 1
            31   25  28 1 #Up
            32   26  29 1
            33   26  30 1 #Up
            34   27  31 1
            35   27  32 2
            36   29  33 1
            37   29  34 2


entry: D00838
name: --- - Dezocine (USAN) - Dalgan (TN)
formula: C16H23NO
activity: Analgesic
remark: Same as: C08010 Therapeutic category: 1149
kcf:
ATOM        18
            1   C1z C    28.7982  -16.0520
            2   C8y C    27.6043  -15.3533
            3   C1y C    29.9979  -15.3648
            4   C1x C    29.9804  -16.7335
            5   C1a C    28.8098  -17.4264
            6   C8y C    27.6103  -13.9789
            7   C8x C    26.4222  -16.0463
            8   C1y C    30.0036  -13.9848
            9   C1x C    31.3606  -16.7335
            10  C1x C    28.8098  -13.2916
            11  C8x C    26.4222  -13.2859
            12  C8y C    25.2227  -15.3533
            13  C1x C    31.1858  -13.2916
            14  C1x C    32.4087  -15.7492
            15  C8x C    25.2227  -13.9789
            16  O1a O    24.0347  -16.0463
            17  C1x C    32.3797  -13.9848
            18  N1a N    31.2058  -16.0683
BOND        20
            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     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17    8  10 1
            18   12  15 2
            19   14  17 1
            20    3  18 1 #Up


entry: D00839
name: --- - Hydromorphone hydrochloride (USP) - Dilaudid (TN)
formula: C17H19NO3. HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        22
            1   X   Cl   33.7684  -12.5160
            2   C1z C    26.4194  -13.3594
            3   C8y C    26.4194  -12.0354
            4   C1y C    27.6040  -14.0561
            5   C1y C    25.3045  -13.9865
            6   C1x C    27.6040  -12.7323
            7   C8y C    25.3045  -11.4083
            8   C8y C    27.6040  -11.4083
            9   C1y C    28.7189  -13.3594
            10  C1x C    27.6040  -15.3104
            11  O2x O    23.9806  -12.6625
            12  C5x C    25.3045  -15.3104
            13  C1x C    29.8337  -12.7323
            14  C8y C    25.3045  -10.0844
            15  C1x C    28.7189  -12.1051
            16  C8x C    27.6040  -10.0844
            17  N1y N    29.8337  -14.0561
            18  C1x C    26.4194  -16.0072
            19  O5x O    24.1897  -16.0072
            20  C8x C    26.4891   -9.4573
            21  O1a O    24.1897   -9.4573
            22  C1a C    31.2326  -14.0561
BOND        25
            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 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25   17  22 1


entry: D00840
name: --- - Levomethadyl acetate hydrochloride (USAN) - Orlaam (TN)
formula: C23H31NO2. HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 1149
comment: withdrawal drag (in USA)
kcf:
ATOM        27
            1   C1d C    23.2810  -19.6114
            2   C8y C    24.2775  -20.6080
            3   C8y C    22.2959  -20.6139
            4   C1c C    22.0744  -18.9177
            5   C1b C    24.4875  -18.9062
            6   C8x C    24.2718  -22.0068
            7   C8x C    25.4957  -19.9144
            8   C8x C    22.2959  -22.0128
            9   C8x C    21.0836  -19.9144
            10  O7a O    22.0744  -17.5131
            11  C1b C    20.8620  -19.6114
            12  C1c C    24.4816  -17.5131
            13  C8x C    25.4783  -22.7179
            14  C8x C    26.6965  -20.6196
            15  C8x C    21.0836  -22.7179
            16  C8x C    19.8771  -20.6139
            17  C7a C    20.8446  -16.8079
            18  C1a C    19.6497  -18.9177
            19  N1c N    25.6823  -16.8079
            20  C1a C    23.4790  -16.5165
            21  C8x C    26.6906  -22.0185
            22  C8x C    19.8771  -22.0128
            23  C1a C    19.6323  -17.5073
            24  O7a O    20.8387  -15.4090
            25  C1a C    26.8946  -17.5073
            26  C1a C    25.6764  -15.4090
            27  X   Cl   31.8838  -17.0119
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   12  20 1
            20   13  21 1
            21   15  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 1
            26   14  21 2
            27   16  22 2


entry: D00841
name: --- - Levorphanol tartrate (USP) - Levo-dromoran (TN)
formula: C17H23NO. C4H6O6. 2H2O
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        31
            1   C1z C    19.0596  -19.7705
            2   C1y C    20.2344  -20.4367
            3   C8y C    19.0538  -18.4029
            4   C1x C    20.2285  -19.0751
            5   C1x C    17.8966  -20.4543
            6   C1y C    21.4091  -19.7588
            7   C1x C    20.2402  -21.7868
            8   C8y C    20.2285  -17.7250
            9   C8x C    17.8734  -17.7250
            10  C1x C    22.6421  -19.1392
            11  C1x C    17.9025  -21.7985
            12  C1x C    21.4091  -18.3972
            13  N1y N    22.5779  -20.4309
            14  C1x C    19.0772  -22.4647
            15  C8x C    20.2285  -16.3691
            16  C8y C    17.8734  -16.3691
            17  C1a C    23.9337  -20.4309
            18  C8x C    19.0538  -15.6912
            19  O1a O    16.6870  -15.6912
            20  C1c C    30.0658  -17.7504
            21  C1c C    28.8502  -18.4517
            22  C6a C    31.2815  -18.4517
            23  O1a O    30.0600  -16.3420
            24  C6a C    27.6405  -17.7504
            25  O1a O    28.8443  -19.8543
            26  O6a O    32.4912  -17.7504
            27  O6a O    31.2698  -19.8543
            28  O6a O    26.4249  -18.4517
            29  O6a O    27.6345  -16.3420
            30  O0  O    37.4500  -18.6900
            31  O0  O    37.4500  -18.6900
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19    8  12 1
            20   10  13 1
            21   11  14 1
            22   16  18 1
            23   20  21 1
            24   20  22 1
            25   20  23 1 #Up
            26   21  24 1
            27   21  25 1 #Up
            28   22  26 1
            29   22  27 2
            30   24  28 1
            31   24  29 2


entry: D00842
name: --- - Morphine sulfate (JAN/USP) - Kadian (TN)
formula: (C17H19NO3)2. H2SO4. 5H2O
activity: Analgesic [narcotic]
remark: Therapeutic category: 8114
kcf:
ATOM        52
            1   C1z C    19.1292  -17.6839
            2   C8y C    19.1233  -16.3767
            3   C1y C    20.2542  -18.3471
            4   C1y C    18.0044  -18.3297
            5   C1x C    20.2483  -17.0223
            6   C8y C    17.9986  -15.7150
            7   C8y C    20.2542  -15.7150
            8   C1y C    21.3977  -17.6899
            9   C2x C    20.2483  -19.6472
            10  O2x O    16.6855  -16.9346
            11  C1y C    17.9927  -19.6298
            12  C1x C    22.5283  -17.0339
            13  C8y C    17.9986  -14.4078
            14  C1x C    21.4036  -16.3826
            15  C8x C    20.2542  -14.4078
            16  N1y N    22.5400  -18.3588
            17  C2x C    19.1116  -20.3043
            18  O1a O    16.8491  -20.2986
            19  C8x C    19.1292  -13.7459
            20  O1a O    16.8608  -13.7459
            21  C1a C    23.8181  -18.0067
            22  S4a S    28.6214  -17.2131
            23  O3c O    28.6156  -15.8111
            24  O3c O    28.6156  -18.6211
            25  O1d O    27.2136  -17.2074
            26  O1d O    30.0235  -17.2131
            27  O0  O    33.8110  -17.2052
            28  C1z C    19.1292  -17.6839
            29  C8y C    19.1233  -16.3767
            30  C8y C    17.9986  -15.7150
            31  C8y C    17.9986  -14.4078
            32  C8x C    19.1292  -13.7459
            33  C8x C    20.2542  -14.4078
            34  C8y C    20.2542  -15.7150
            35  C1x C    21.4036  -16.3826
            36  C1y C    21.3977  -17.6899
            37  C1y C    20.2542  -18.3471
            38  C2x C    20.2483  -19.6472
            39  C2x C    19.1116  -20.3043
            40  C1y C    17.9927  -19.6298
            41  C1y C    18.0044  -18.3297
            42  O2x O    16.6855  -16.9346
            43  O1a O    16.8491  -20.2986
            44  N1y N    22.5400  -18.3588
            45  C1a C    23.8181  -18.0067
            46  C1x C    22.5283  -17.0339
            47  C1x C    20.2483  -17.0223
            48  O1a O    16.8608  -13.7459
            49  O0  O    33.8110  -17.2052
            50  O0  O    33.8110  -17.2052
            51  O0  O    33.8110  -17.2052
            52  O0  O    33.8110  -17.2052
BOND        54
            1    22  23 2
            2    22  24 2
            3    22  25 1
            4    22  26 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     1   5 1 #Up
            9     2   6 2
            10    2   7 1
            11    3   8 1
            12    3   9 1
            13    4  10 1 #Down
            14    4  11 1
            15    5  12 1
            16    6  13 1
            17    7  14 1
            18    7  15 2
            19    8  16 1 #Up
            20    9  17 2
            21   11  18 1 #Down
            22   13  19 2
            23   13  20 1
            24   16  21 1
            25    6  10 1
            26    8  14 1
            27   11  17 1
            28   16  12 1 #Up
            29   15  19 1
            30   28  29 1
            31   28  37 1
            32   28  41 1
            33   28  47 1 #Up
            34   29  30 2
            35   29  34 1
            36   37  36 1
            37   37  38 1
            38   41  42 1 #Down
            39   41  40 1
            40   47  46 1
            41   30  31 1
            42   34  35 1
            43   34  33 2
            44   36  44 1 #Up
            45   38  39 2
            46   40  43 1 #Down
            47   31  32 2
            48   31  48 1
            49   44  45 1
            50   30  42 1
            51   36  35 1
            52   40  39 1
            53   44  46 1 #Up
            54   33  32 1


entry: D00843
name: --- - Nalbuphine hydrochloride (USAN) - Nubain (TN)
formula: C21H27NO4. HCl
activity: Analgesic; Antagonist [to narcotics]
remark: Therapeutic category: 1149
kcf:
ATOM        27
            1   C1z C    22.6004  -17.7386
            2   C8y C    22.5945  -16.3870
            3   C1z C    23.7655  -18.4203
            4   C1y C    21.4235  -18.4028
            5   C1x C    23.6898  -16.9055
            6   C8y C    21.4177  -15.7112
            7   C8y C    23.7714  -15.7112
            8   C1y C    24.9365  -17.7503
            9   C1x C    23.8239  -19.7777
            10  O1a O    24.9948  -19.3119
            11  O2x O    20.2525  -17.1037
            12  C1y C    21.4118  -19.7603
            13  C1x C    26.0958  -16.9055
            14  C8y C    21.4177  -14.3538
            15  C1x C    24.9424  -16.3929
            16  C8x C    23.7714  -14.3538
            17  N1y N    26.1135  -18.4320
            18  C1x C    22.5771  -20.4419
            19  O1a O    20.2292  -20.4245
            20  C8x C    22.6004  -13.6663
            21  O1a O    20.2408  -13.6663
            22  C1b C    27.4068  -17.7270
            23  C1y C    28.4322  -18.2805
            24  C1x C    28.7643  -19.3874
            25  C1x C    29.5449  -17.9368
            26  C1x C    29.8828  -19.0495
            27  X   Cl   27.3135  -14.9480
BOND        31
            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 1 #Down
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26    6  11 1
            27    8  15 1
            28   12  18 1
            29   13  17 1
            30   16  20 2
            31   25  26 1


entry: D00844
name: --- - Oxymorphone hydrochloride (USP) - Numorphan (TN)
formula: C17H19NO4. HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        23
            1   X   Cl   28.8996  -15.0125
            2   C1z C    23.5917  -17.6850
            3   C8y C    23.5857  -16.3337
            4   C1z C    24.7573  -18.3521
            5   C1y C    22.4376  -18.3637
            6   C8y C    22.4201  -15.6610
            7   C8y C    24.7515  -15.6610
            8   C1y C    25.9174  -17.6677
            9   C1x C    24.7630  -19.6859
            10  O1a O    25.9174  -19.2917
            11  O2x O    21.7357  -17.0300
            12  C5x C    22.4433  -19.6975
            13  C8y C    22.4201  -14.3156
            14  C1x C    25.9174  -16.3278
            15  C8x C    24.7515  -14.3156
            16  N1y N    27.0771  -18.3403
            17  C1x C    23.6090  -20.3645
            18  O5x O    21.2660  -20.3586
            19  C8x C    23.5857  -13.6429
            20  O1a O    21.2486  -13.6429
            21  C1a C    28.4226  -18.3403
            22  C1x C    27.0771  -17.0172
            23  C1x C    24.7979  -16.9886
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     4  10 1 #Up
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 2
            12    7  14 1
            13    7  15 1
            14    8  16 1 #Up
            15    9  17 1
            16   12  18 2
            17   13  19 1
            18   13  20 1
            19   16  21 1
            20    6  11 1
            21    8  14 1
            22   12  17 1
            23   15  19 2
            24    2  23 1 #Up
            25   23  22 1
            26   16  22 1 #Up


entry: D00845
name: --- - Sufentanil citrate (USP) - Sufenta (TN)
formula: C22H30N2O2S. C6H8O7
activity: Analgesic [narcotic]
remark: Therapeutic category: 8219
kcf:
ATOM        40
            1   C1z C    23.6636  -16.4765
            2   N1c N    24.8687  -15.7756
            3   C1x C    23.6636  -17.8845
            4   C1x C    22.4462  -15.7756
            5   C1b C    24.8687  -17.1774
            6   C8y C    26.0798  -16.4704
            7   C5a C    24.8687  -14.3738
            8   C1x C    22.4462  -18.5792
            9   C1x C    21.2350  -16.4765
            10  O2a O    24.8687  -18.5731
            11  C8x C    26.0859  -17.8722
            12  C8x C    27.2910  -15.7633
            13  C1b C    23.6573  -13.6790
            14  O5a O    26.0798  -13.6730
            15  N1y N    21.2350  -17.8845
            16  C1a C    26.0798  -19.2800
            17  C8x C    27.3033  -18.5608
            18  C8x C    28.5022  -16.4642
            19  C1a C    22.4401  -14.3738
            20  C1b C    20.0238  -18.5792
            21  C8x C    28.5082  -17.8599
            22  C1b C    18.8066  -17.8845
            23  C8y C    17.5952  -18.5792
            24  C8x C    16.4764  -17.7369
            25  S2x S    17.1342  -19.9010
            26  C8x C    15.3266  -18.5299
            27  C8x C    15.7386  -19.8764
            28  C1d C    34.7855  -16.0338
            29  C1b C    33.5806  -16.7347
            30  C1b C    36.0029  -16.7286
            31  C6a C    35.4864  -14.8226
            32  O1a O    34.0846  -14.8166
            33  C6a C    32.3694  -16.0400
            34  C6a C    36.0029  -18.1241
            35  O6a O    34.7732  -13.5991
            36  O6a O    36.8821  -14.8226
            37  O6a O    31.1520  -16.7409
            38  O6a O    32.3632  -14.6383
            39  O6a O    37.2141  -18.8190
            40  O6a O    34.7795  -18.8190
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1
            19   15  20 1
            20   17  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    9  15 1
            28   18  21 1
            29   26  27 2
            30   28  29 1
            31   28  30 1
            32   28  31 1
            33   28  32 1
            34   29  33 1
            35   30  34 1
            36   31  35 1
            37   31  36 2
            38   33  37 1
            39   33  38 2
            40   34  39 1
            41   34  40 2


entry: D00846
name: --- - Hydrocodone bitartrate - acetaminophen - Vicodin (TN)
formula: C18H21NO3. C8H9NO2. C4H6O6
comment: Mixture of Hydrocodone bitartrate (CAS 143-71-5) and Acetaminophen [DR:D00217]
kcf:
ATOM        43
            1   C8y C    35.6036  -11.9087
            2   C8x C    35.6036  -13.3162
            3   C8x C    34.3890  -11.2139
            4   N1b N    36.8183  -11.2139
            5   C8x C    34.3890  -14.0227
            6   C8x C    33.1685  -11.9087
            7   C5a C    38.0388  -11.9146
            8   C8y C    33.1685  -13.3162
            9   C1a C    39.2605  -11.2139
            10  O5a O    38.0329  -13.3162
            11  O1a O    31.9538  -14.0227
            12  C1z C    24.9900  -15.0500
            13  C8y C    24.9900  -13.7200
            14  C1y C    26.1800  -15.7500
            15  C1y C    23.8700  -15.6800
            16  C1x C    26.1800  -14.4200
            17  C8y C    23.8700  -13.0900
            18  C8y C    26.1800  -13.0900
            19  C1y C    27.3000  -15.0500
            20  C1x C    26.1800  -17.0100
            21  O2x O    22.6100  -14.3500
            22  C5x C    23.8700  -17.0100
            23  C1x C    28.4200  -14.4200
            24  C8y C    23.8700  -11.7600
            25  C1x C    27.3000  -13.7900
            26  C8x C    26.1800  -11.7600
            27  N1y N    28.4200  -15.7500
            28  C1x C    24.9900  -17.7100
            29  O5x O    22.8200  -17.7100
            30  C8x C    25.0600  -11.1300
            31  O2a O    22.8200  -11.1300
            32  C1a C    21.6300  -11.7600
            33  C1a C    29.8200  -15.7500
            34  O6a O    33.2031  -16.1006
            35  C6a C    34.4156  -16.8006
            36  C1c C    35.6281  -16.1006
            37  C1c C    36.8405  -16.8006
            38  C6a C    38.0531  -16.1006
            39  O6a O    39.2655  -16.8006
            40  O6a O    34.4156  -18.2005
            41  O1a O    35.6281  -14.7005
            42  O1a O    36.8405  -18.2006
            43  O6a O    38.0531  -14.7008
BOND        46
            1     7   9 1
            2     7  10 2
            3     8  11 1
            4     6   8 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 2
            9     3   6 1
            10    4   7 1
            11    5   8 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1 #Up
            27   20  28 1
            28   22  29 2
            29   24  30 2
            30   24  31 1
            31   31  32 1
            32   17  21 1
            33   19  25 1
            34   22  28 1
            35   23  27 1
            36   26  30 1
            37   27  33 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   35  40 2
            44   36  41 1 #Down
            45   37  42 1 #Down
            46   38  43 2


entry: D00847
name: --- - Oxycodone hydrochloride (USP) - Oxycontin (TN)
formula: C18H21NO4. HCl
activity: Analgesic [narcotic]
remark: Same as: C08026 Therapeutic category: 8119
comment: Component of Pavinal (TN), Percocet (TN), Percodan (TN), Pavinal atropine (TN)
kcf:
ATOM        24
            1   C1z C    24.4381  -17.6672
            2   C8y C    24.4321  -16.3168
            3   C1z C    25.6030  -18.3338
            4   C1y C    23.2847  -18.3454
            5   C8y C    23.2672  -15.6445
            6   C8y C    25.5972  -15.6445
            7   C1y C    26.7623  -17.6499
            8   C1x C    25.6087  -19.6668
            9   O1a O    26.7623  -19.2729
            10  O2x O    22.5833  -17.0126
            11  C5x C    23.2905  -19.6784
            12  C8y C    23.2672  -14.2999
            13  C1x C    26.7623  -16.3109
            14  C8x C    25.5972  -14.2999
            15  N1y N    27.9213  -18.3221
            16  C1x C    24.4554  -20.3450
            17  O5x O    22.1139  -20.3391
            18  C8x C    24.4321  -13.6277
            19  O2a O    22.0966  -13.6277
            20  C1a C    29.2659  -18.3221
            21  C1x C    27.9213  -16.9998
            22  C1x C    25.6435  -17.0412
            23  C1a C    20.8657  -14.3423
            24  X   Cl   29.6100  -14.9100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1


entry: D00848
formula: C18H25NO. HBr. H2O
activity: Antitussive
remark: Therapeutic category: 2223
comment: Component of Medicon (TN)
name:
--- 
- Dextromethorphan hydrobromide (JP15/USP)
- Dextromethorphan hydrobromide monohydrate
- Benylin DM (TN)

kcf:
ATOM        22
            1   O0  O    34.7054  -15.2068
            2   X   Br   34.2524  -13.3741
            3   C1x C    24.6400  -15.4000
            4   C1x C    24.6400  -16.8000
            5   C1x C    25.8524  -17.5000
            6   C1x C    27.0649  -16.8000
            7   C1y C    27.0649  -15.4000
            8   C1z C    25.8524  -14.7000
            9   C1y C    28.2773  -14.7000
            10  C1x C    28.2773  -13.3000
            11  C8y C    27.0649  -12.6000
            12  C8y C    25.8524  -13.3000
            13  C8x C    27.0649  -11.2000
            14  C8x C    25.8524  -10.5000
            15  C8y C    24.6400  -11.2000
            16  C8x C    24.6400  -12.6000
            17  O2a O    23.4276  -10.5000
            18  C1a C    22.2321  -11.1904
            19  C1x C    27.0649  -14.0000
            20  N1y N    29.4918  -15.4012
            21  C1x C    29.4918  -14.0012
            22  C1a C    30.8918  -15.4012
BOND        23
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11    8  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1
            17   15  17 1
            18   17  18 1
            19    8  19 1 #Down
            20    9  20 1 #Down
            21   20  21 1
            22   21  19 1
            23   20  22 1


entry: D00849
name: --- - Methacycline hydrochloride (JAN/USP) - Rondomycin (TN) - MTC
formula: C22H22N2O8. HCl
activity: Antibacterial
remark: Same as: C08029 Therapeutic category: 6152
kcf:
ATOM        33
            1   C1y C    25.9546  -18.9219
            2   C1z C    26.0012  -20.3249
            3   C1y C    27.1704  -18.2380
            4   C1y C    24.7445  -18.2087
            5   C2y C    24.7211  -21.0147
            6   C5x C    27.1296  -21.0381
            7   O1a O    25.9897  -21.7219
            8   C2y C    28.3747  -18.9570
            9   N1c N    27.1881  -16.3508
            10  C1y C    23.5228  -18.9044
            11  O1a O    24.7328  -16.6599
            12  C2y C    23.5111  -20.3073
            13  O1a O    24.6918  -22.4117
            14  C2y C    28.3571  -20.3600
            15  O5x O    27.1936  -22.4351
            16  O1a O    29.5846  -18.2438
            17  C2y C    22.3068  -18.1912
            18  C5x C    22.2951  -21.0030
            19  C5a C    29.5555  -21.0615
            20  C8y C    21.0852  -18.8927
            21  C2a C    22.3010  -16.7883
            22  C8y C    21.0792  -20.2956
            23  O5x O    22.3534  -22.4001
            24  N1a N    30.7773  -20.3774
            25  O5a O    29.5497  -22.4645
            26  C8x C    19.8751  -18.1853
            27  C8y C    19.8751  -20.9971
            28  C8x C    18.6533  -18.8927
            29  C8x C    18.6533  -20.2956
            30  O1a O    19.8574  -22.4001
            31  C1a C    28.3733  -15.6815
            32  C1a C    25.9749  -15.6347
            33  X   Cl   35.0700  -19.2500
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   19  25 2
            25   20  26 2
            26   22  27 2
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30    8  14 2
            31   10  12 1
            32   20  22 1
            33   28  29 2
            34    9  31 1
            35    9  32 1


entry: D00850
name: --- - Minocycline hydrochloride (JP15/USP) - Minocin (TN) - Minomycin (TN) - MINO
formula: C23H27N3O7. HCl
activity: Antibacterial
remark: Same as: C08030 Therapeutic category: 2760 6152
kcf:
ATOM        34
            1   C1y C    26.3399  -16.6515
            2   C1z C    26.3516  -18.0316
            3   C1y C    27.5270  -15.9498
            4   C1x C    25.1294  -15.9791
            5   C2y C    25.1703  -18.7451
            6   C5x C    27.5562  -18.7099
            7   O1a O    26.3516  -19.4294
            8   C2y C    28.7958  -16.6281
            9   N1c N    27.5094  -14.5522
            10  C1y C    23.9423  -16.6866
            11  C2y C    23.9657  -18.0667
            12  O1a O    25.1937  -20.1428
            13  C2y C    28.7433  -18.0082
            14  O5x O    27.5679  -20.1134
            15  O1a O    29.9304  -15.9206
            16  C1a C    28.7141  -13.8388
            17  C1a C    26.2931  -13.8681
            18  C1x C    22.7318  -16.0083
            19  C5x C    22.7727  -18.7861
            20  C5a C    29.9597  -18.6982
            21  C8y C    21.5389  -16.7217
            22  C8y C    21.5621  -18.1135
            23  O5x O    22.7261  -20.1836
            24  N1a N    31.1643  -17.9848
            25  O5a O    29.9772  -20.0960
            26  C8y C    20.3108  -16.0434
            27  C8y C    20.3693  -18.8387
            28  C8x C    19.1179  -16.7685
            29  N1c N    20.2874  -14.6458
            30  C8x C    19.1413  -18.1661
            31  O1a O    20.3985  -20.2422
            32  C1a C    21.4862  -13.9264
            33  C1a C    19.0652  -13.9675
            34  X   Cl   34.4400  -16.8000
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33    8  13 2
            34   10  11 1
            35   21  22 2
            36   28  30 1


entry: D00851
name: --- - Erythromycin estorate (JAN) - Erythromycin estolate (USP) - Ilosone (TN)
formula: C40H71NO14. C12H26O4S
activity: Antibacterial
remark: Same as: C08031 Therapeutic category: 6141
kcf:
ATOM        72
            1   C1y C     7.8385   -7.7888
            2   C1z C     7.8385   -6.4707
            3   C1y C     6.6936   -8.4424
            4   O2a O    10.2957   -8.8199
            5   C1x C     6.6936   -5.8116
            6   O1a O     8.8327   -5.5157
            7   C1a C     9.0785   -6.8895
            8   C1y C     6.6936   -9.7605
            9   C1a C     5.7550   -7.4545
            10  C1y C    11.4829   -6.1658
            11  C1y C     6.6936   -4.4879
            12  O2a O     7.4085  -11.0731
            13  C1y C     5.5598  -10.4197
            14  C1y C    12.6124   -6.8342
            15  O2x O    11.4946   -4.8482
            16  C5x C     5.5598   -3.8343
            17  C1a C     7.8385   -3.8343
            18  C1y C     8.8744  -11.4771
            19  C7x C     4.4148   -9.7605
            20  C1a C     5.5598  -11.7376
            21  C1y C    13.8264   -6.1945
            22  O7a O    12.6713   -8.9689
            23  C1y C    12.6456   -4.2058
            24  C1y C     4.4148   -4.4879
            25  O5x O     5.5598   -2.5162
            26  C1x C     8.8744  -12.7898
            27  O2x O    10.0195  -10.8182
            28  O7x O     4.4148   -8.4424
            29  O7x O     3.3926  -10.6765
            30  C1x C    13.8427   -4.8817
            31  N1c N    14.8929   -6.8601
            32  C1a C    12.6646   -2.8903
            33  C1y C     4.4148   -5.8116
            34  C1a C     3.2755   -3.8343
            35  C1z C    10.0195  -13.4544
            36  C1y C    11.1531  -11.4771
            37  C1y C     3.2755   -7.7888
            38  C1z C     3.2755   -6.4707
            39  O1a O     5.5598   -6.4707
            40  C1y C    11.1531  -12.7898
            41  O2a O    10.0195  -14.7335
            42  C1a C    11.4157  -14.4040
            43  C1a C    12.2982  -10.8238
            44  C1b C     2.1359   -8.4424
            45  C1a C     2.0690   -7.0179
            46  O1a O     2.0690   -5.8061
            47  O1a O    12.2982  -13.4544
            48  C1a C    11.0806  -15.6607
            49  C1a C     2.1698   -9.5259
            50  C1a C    16.0980   -6.1760
            51  C7a C    13.8280   -9.6474
            52  O7a O    13.8280  -11.0011
            53  C1b C    14.9687   -8.9941
            54  C1a C    16.1198   -9.6643
            55  C1a C    14.8929   -8.2138
            56  S4a S    16.3800  -13.7200
            57  O2a O    17.5924  -13.0200
            58  C1b C    19.0849  -13.7200
            59  C1b C    20.2973  -13.0200
            60  C1b C    21.5097  -13.7200
            61  C1a C    22.7222  -13.0200
            62  O1d O    15.1676  -14.4200
            63  O3c O    15.6324  -12.5363
            64  O3c O    17.1276  -14.9037
            65  C1b C    19.0849  -13.7200
            66  C1b C    20.2973  -13.0200
            67  C1b C    19.0849  -13.7200
            68  C1b C    20.2973  -13.0200
            69  C1b C    19.0849  -13.7200
            70  C1b C    20.2973  -13.0200
            71  C1b C    19.0849  -13.7200
            72  C1b C    20.2973  -13.0200
BOND        73
            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   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
            58   56  57 1
            59   60  61 1
            60   56  62 1
            61   56  63 2
            62   56  64 2
            63   57  58 1
            64   58  59 1
            65   59  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  60 1


entry: D00852
name: --- - Quinupristin (JAN/USAN)
formula: C54H68N8O10S
activity: Antibacterial
remark: Same as: C08032 Therapeutic category: 6119
comment: Component of Synercid (TN)
kcf:
ATOM        73
            1   N1y N    32.0600  -28.0000
            2   C1y C    32.0600  -29.3300
            3   C5x C    33.3200  -27.3000
            4   C1x C    30.8700  -27.3000
            5   C5x C    33.2500  -30.0300
            6   C1x C    30.8700  -30.0300
            7   C1y C    29.6800  -28.0000
            8   N1x N    34.5100  -29.3300
            9   O5x O    33.2500  -31.4300
            10  C5x C    29.6800  -29.3300
            11  C1b C    28.4900  -27.3000
            12  C1y C    35.7000  -30.0300
            13  O5x O    28.4900  -30.0300
            14  S2a S    27.3000  -28.0000
            15  C8y C    35.7000  -31.4300
            16  C7x C    36.8900  -29.3300
            17  C1y C    26.1100  -27.3000
            18  C8x C    34.5100  -32.1300
            19  C8x C    36.8900  -32.1300
            20  O7x O    38.0800  -30.0300
            21  O7x O    36.8900  -27.9300
            22  C1y C    24.9200  -28.0000
            23  C1x C    26.1100  -25.9000
            24  C8x C    34.5100  -33.5300
            25  C8x C    36.8900  -33.4600
            26  C1y C    39.2700  -29.3300
            27  C1x C    24.2200  -26.8100
            28  C1x C    23.7300  -27.3000
            29  N1y N    24.9200  -25.2000
            30  C8x C    35.7000  -34.1600
            31  C1y C    40.4600  -30.0300
            32  C1x C    25.6200  -26.3900
            33  C1x C    23.7300  -25.9000
            34  N1b N    40.5300  -32.6900
            35  C5a C    41.7200  -33.3900
            36  C8y C    41.7200  -34.7200
            37  O5a O    42.9100  -32.6900
            38  C8y C    42.9100  -35.4200
            39  N5x N    40.5300  -35.4200
            40  C8x C    42.9100  -36.8200
            41  O1a O    44.1000  -34.7200
            42  C8x C    40.5300  -36.8200
            43  C8x C    41.7200  -37.5200
            44  C1y C    33.3200  -25.9000
            45  O5x O    34.5100  -28.0000
            46  N1y N    34.5100  -25.1300
            47  C1b C    32.0600  -25.2700
            48  C8y C    32.0600  -23.8700
            49  C8x C    33.2500  -23.1000
            50  C8x C    33.2500  -21.7000
            51  C8y C    31.9900  -21.0700
            52  C8x C    30.8000  -21.7700
            53  C8x C    30.8000  -23.1700
            54  N1c N    31.9900  -19.6700
            55  C1a C    33.2500  -19.0400
            56  C1a C    30.8000  -18.9000
            57  C5x C    35.7000  -25.8300
            58  C1a C    34.5100  -23.7300
            59  O5x O    35.7000  -27.2300
            60  C5x C    41.6500  -29.3300
            61  N1x N    41.6500  -27.9300
            62  O5x O    42.8400  -30.0300
            63  C1a C    39.2700  -31.2900
            64  C1y C    40.4600  -27.2300
            65  C5x C    40.4600  -25.8300
            66  C1b C    39.2000  -27.9300
            67  C1a C    38.1500  -26.8100
            68  O5x O    41.6500  -25.1300
            69  C1y C    38.8500  -24.5000
            70  C1y C    37.4500  -24.5000
            71  C1x C    39.2700  -23.1700
            72  C1x C    38.1500  -22.3300
            73  C1x C    37.0300  -23.1700
BOND        80
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1 #Down
            15   12  16 1
            16   17  14 1 #Up
            17   15  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   36  39 2
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   25  30 1
            45   29  32 1
            46   29  33 1
            47   42  43 2
            48    3  44 1
            49    3  45 2
            50   44  46 1
            51   44  47 1 #Down
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   48  53 1
            59   51  54 1
            60   54  55 1
            61   54  56 1
            62   46  57 1
            63   46  58 1
            64   57  59 2
            65   31  60 1
            66   60  61 1
            67   60  62 2
            68   26  63 1 #Down
            69   61  64 1
            70   64  65 1
            71   64  66 1 #Down
            72   66  67 1
            73   65  68 2
            74   70  69 1
            75   69  71 1
            76   71  72 1
            77   72  73 1
            78   70  73 1
            79   57  70 1
            80   69  65 1


entry: D00855
name: --- - Methenamine hippurate (JAN/USP) - Hiprex (TN) - Urex (TN)
formula: C9H9NO3. C6H12N4
activity: Antibacterial [urinary]
remark: Therapeutic category: 2511
kcf:
ATOM        23
            1   C8y C    11.0486   -5.9793
            2   C5a C    11.0486   -4.5790
            3   C8x C     9.8292   -6.6852
            4   C8x C    12.2563   -6.6852
            5   N1b N    12.2680   -3.8789
            6   O5a O     9.8350   -3.8789
            7   C8x C     9.8292   -8.0854
            8   C8x C    12.2563   -8.0854
            9   C1b C    13.4640   -4.5790
            10  C8x C    11.0486   -8.7855
            11  C6a C    14.6775   -3.8789
            12  O6a O    15.8910   -4.5790
            13  O6a O    14.6718   -2.4787
            14  N1y N     6.1914   -4.4324
            15  C1x C     7.1135   -5.0386
            16  C1x C     5.7742   -5.4543
            17  C1x C     5.1163   -5.0386
            18  N1y N     7.1135   -6.1900
            19  N1y N     5.7094   -7.4618
            20  N1y N     5.1213   -6.1900
            21  C1x C     7.3938   -7.9435
            22  C1x C     6.1098   -6.7957
            23  C1x C     4.3114   -7.7521
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 2
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  21 1
            24   20  22 1
            25   20  23 1


entry: D00856
name: --- - Hexamine mandelate (JAN) - Methenamine mandelate (USP) - Mandelamine (TN) - Uronamin (TN)
formula: C8H8O3. C6H12N4
activity: Antibacterial [urinary]
remark: Therapeutic category: 2511
kcf:
ATOM        21
            1   N1y N    28.7273  -14.2995
            2   C1x C    29.6490  -14.9055
            3   C1x C    28.3103  -15.3210
            4   C1x C    27.6527  -14.9055
            5   N1y N    29.6490  -16.0564
            6   N1y N    28.2455  -17.3276
            7   N1y N    27.6577  -16.0564
            8   C1x C    29.9292  -17.8091
            9   C1x C    28.6457  -16.6618
            10  C1x C    26.8481  -17.6178
            11  C8x C    32.1300  -16.4500
            12  C8x C    32.1300  -17.8500
            13  C8x C    33.3424  -18.5500
            14  C8x C    34.5549  -17.8500
            15  C8x C    34.5549  -16.4500
            16  C8y C    33.3424  -15.7500
            17  C1c C    33.3424  -14.3502
            18  O1a O    32.1132  -13.6403
            19  C6a C    34.5380  -13.6598
            20  O6a O    35.7252  -14.3452
            21  O6a O    34.5382  -12.2503
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6   8 1
            11    7   9 1
            12    7  10 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   19  20 1
            23   19  21 2


entry: D00858
name: --- - Chlorhexidine gluconate (JP15/USP) - Hibiclens (TN) - Peridex (TN)
formula: C22H30Cl2N10. (C6H12O7)2
activity: Antimicrobial
remark: Same as: C08038 Therapeutic category: 2619
kcf:
ATOM        60
            1   C8y C    16.8209  -12.4495
            2   N1b N    18.0443  -13.1396
            3   C8x C    15.6133  -13.1396
            4   C8x C    16.8209  -11.0381
            5   C2c C    19.2438  -12.4338
            6   C8x C    14.4059  -12.4495
            7   C8x C    15.6133  -10.3323
            8   N1b N    20.4592  -13.1396
            9   N2a N    19.2438  -11.0381
            10  C8y C    14.4059  -11.0381
            11  C2c C    21.6746  -12.4338
            12  X   Cl   13.1825  -10.3323
            13  N1b N    22.8901  -13.1396
            14  N2a N    21.6746  -11.0381
            15  C1b C    24.1055  -12.4338
            16  C1b C    25.3287  -13.1396
            17  C1b C    26.5361  -12.4338
            18  C1b C    27.7516  -13.1396
            19  C1b C    28.9670  -12.4338
            20  C1b C    30.1744  -13.1317
            21  N1b N    31.3978  -12.4338
            22  C2c C    32.6053  -13.1317
            23  N1b N    33.8285  -12.4338
            24  N2a N    32.6053  -14.5354
            25  C2c C    35.0362  -13.1317
            26  N1b N    36.2594  -12.4338
            27  N2a N    35.0362  -14.5354
            28  C8y C    37.4669  -13.1317
            29  C8x C    37.4591  -14.5274
            30  C8x C    38.6666  -12.4261
            31  C8x C    38.6666  -15.2176
            32  C8x C    39.8820  -13.1160
            33  C8y C    39.8820  -14.5117
            34  X   Cl   41.0975  -15.2176
            35  C1c C    25.2700  -16.9400
            36  C1c C    26.4600  -17.6400
            37  C1c C    24.0800  -17.6400
            38  O1a O    25.2700  -15.5400
            39  C1c C    27.7200  -16.9400
            40  O1a O    26.4600  -19.0400
            41  C1b C    22.8900  -16.9400
            42  O1a O    24.0800  -19.0400
            43  C6a C    28.9100  -17.6400
            44  O1a O    27.7200  -15.5400
            45  O1a O    21.6300  -17.6400
            46  O6a O    30.1000  -16.9400
            47  O6a O    28.9100  -19.0400
            48  C1c C    25.2700  -16.9400
            49  C1c C    26.4600  -17.6400
            50  C1c C    27.7200  -16.9400
            51  C6a C    28.9100  -17.6400
            52  O6a O    30.1000  -16.9400
            53  O6a O    28.9100  -19.0400
            54  O1a O    27.7200  -15.5400
            55  O1a O    26.4600  -19.0400
            56  C1c C    24.0800  -17.6400
            57  C1b C    22.8900  -16.9400
            58  O1a O    21.6300  -17.6400
            59  O1a O    24.0800  -19.0400
            60  O1a O    25.2700  -15.5400
BOND        59
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
            36   35  36 1
            37   35  37 1
            38   35  38 1 #Up
            39   36  39 1
            40   36  40 1 #Up
            41   37  41 1
            42   37  42 1 #Down
            43   39  43 1
            44   39  44 1 #Up
            45   41  45 1
            46   43  46 1
            47   43  47 2
            48   48  49 1
            49   48  56 1
            50   48  60 1 #Up
            51   49  50 1
            52   49  55 1 #Up
            53   56  57 1
            54   56  59 1 #Down
            55   50  51 1
            56   50  54 1 #Up
            57   57  58 1
            58   51  52 1
            59   51  53 2


entry: D00859
name: --- - Hexachlorophene (USP) - Phisohex (TN)
formula: C13H6Cl6O2
activity: Anti-infective, topical; Detergent
remark: Same as: C08039 Therapeutic category: 2619
kcf:
ATOM        21
            1   C8y C    15.6800  -16.3800
            2   C8y C    15.6800  -17.7800
            3   C8y C    16.8924  -18.4800
            4   C8x C    18.1049  -17.7800
            5   C8y C    18.1049  -16.3800
            6   C8y C    16.8924  -15.6800
            7   C1b C    13.8376  -15.6800
            8   C8y C    12.0121  -16.3704
            9   C8y C    10.8247  -15.6849
            10  C8y C     9.6123  -16.3850
            11  C8x C     9.6124  -17.7850
            12  C8y C    10.7997  -18.4704
            13  C8y C    12.0121  -17.7704
            14  O1a O    16.8924  -14.2802
            15  X   Cl   19.3360  -15.6690
            16  X   Cl   16.8924  -19.8798
            17  X   Cl   14.4676  -18.4800
            18  O1a O    10.8246  -14.2802
            19  X   Cl    8.3810  -15.6740
            20  X   Cl   10.7999  -19.8799
            21  X   Cl   13.2496  -18.4849
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    5  15 1
            17    3  16 1
            18    2  17 1
            19    9  18 1
            20   10  19 1
            21   12  20 1
            22   13  21 1


entry: D00861
name: --- - Mercurochrome (JP15) - Mercurochrome (TN)
formula: C20H8Br2HgO6. 2Na
remark: Therapeutic category: 2619
kcf:
ATOM        31
            1   C8y C    26.3142  -19.4539
            2   C8y C    25.1015  -18.7542
            3   C8y C    27.5270  -18.7602
            4   C8y C    26.3142  -20.8592
            5   C8y C    25.1073  -17.3491
            6   C8x C    23.9003  -19.4482
            7   C8y C    27.5386  -17.3608
            8   C8x C    28.7456  -19.4482
            9   C8y C    27.5270  -21.5589
            10  C8x C    25.1015  -21.5530
            11  C8y C    23.9003  -16.6437
            12  O2x O    26.3259  -16.6494
            13  C8y C    22.6817  -18.7542
            14  C8x C    28.7572  -16.6670
            15  C8y C    29.9525  -18.7776
            16  C8x C    27.5270  -22.9581
            17  C6a C    28.9322  -21.5530
            18  C8x C    25.0956  -22.9524
            19  C8y C    22.6817  -17.3491
            20  Z   Hg   23.9003  -15.2443
            21  X   Br   21.4748  -19.4482
            22  C8y C    29.9642  -17.3841
            23  X   Br   31.1595  -19.4889
            24  C8x C    26.3083  -23.6521
            25  O6a O    29.6260  -20.3403
            26  O0  O    29.6260  -22.7716 #-
            27  O0  O    21.4748  -16.6437 #-
            28  O1a O    25.3990  -14.0546
            29  O5x O    31.1828  -16.6902
            30  Z   Na   19.4516  -14.3989 #+
            31  Z   Na   31.9292  -22.7833 #+
BOND        32
            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     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    8  15 2
            15    9  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   11  20 1
            20   13  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 1
            24   17  25 2
            25   17  26 1
            26   19  27 1
            27   20  28 1
            28   22  29 2
            29    7  12 1
            30   13  19 1
            31   15  22 1
            32   18  24 2


entry: D00864
name: --- - Thimerosal (JAN/USP) - Merthiolate (TN)
formula: C9H9HgO2S. Na
activity: Anti-infective, topical; Pharmaceutic aid [preservative]
remark: Therapeutic category: 2619
kcf:
ATOM        14
            1   C8y C    23.7417  -18.5732
            2   C8y C    22.5344  -17.8733
            3   C8x C    23.7417  -19.9731
            4   S2a S    24.9491  -17.8850
            5   C8x C    21.3153  -18.5732
            6   C6a C    22.5344  -16.4734
            7   C8x C    22.5344  -20.6789
            8   Z   Hg   26.1622  -18.5791
            9   C8x C    21.3153  -19.9731
            10  O6a O    21.3211  -15.7678
            11  O0  O    23.7534  -15.7678 #-
            12  C1b C    27.3755  -17.8909
            13  C1a C    28.5886  -18.5849
            14  Z   Na   25.6430  -15.7503 #+
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    8  12 1
            12   12  13 1
            13    7   9 1


entry: D00865
name: --- - Amikacin sulfate (JP15/USP) - Amikin (TN)
formula: C22H43N5O13. 2H2SO4
activity: Antibacterial
remark: Same as: C08045 Therapeutic category: 6123
kcf:
ATOM        50
            1   C1y C    11.5511  -20.1618
            2   C1y C    11.5511  -21.5619
            3   C1y C    12.7637  -22.2620
            4   C1y C    13.9763  -21.5619
            5   C1y C    13.9763  -20.1618
            6   O2x O    12.7637  -19.4617
            7   O2a O    15.2075  -19.4507
            8   C1y C    16.3816  -18.7617
            9   C1y C    17.5991  -19.4531
            10  C1x C    18.8066  -18.7445
            11  C1y C    18.7967  -17.3443
            12  C1y C    17.5792  -16.6529
            13  C1y C    16.3717  -17.3615
            14  O2a O    17.5692  -15.2613
            15  C1y C    18.7786  -14.5516
            16  C1b C    10.3386  -19.4617
            17  O1a O     9.1430  -20.1522
            18  O1a O    10.3386  -22.2620
            19  N1a N    12.7637  -23.6619
            20  O1a O    15.2075  -22.2730
            21  N1b N    17.5392  -20.8614
            22  C5a C    18.7842  -21.5619
            23  C1c C    19.9968  -20.8619
            24  C1b C    21.2093  -21.5619
            25  C1b C    22.4219  -20.8619
            26  N1a N    23.6345  -21.5619
            27  O2x O    19.9874  -15.2381
            28  C1y C    21.1950  -14.5296
            29  C1y C    21.1851  -13.1294
            30  C1y C    19.9763  -12.4429
            31  C1y C    18.7687  -13.1514
            32  C1b C    22.4391  -15.2356
            33  N1a N    22.4492  -16.6613
            34  O1a O    22.3983  -12.4174
            35  O1a O    19.9662  -11.0610
            36  O1a O    17.5502  -12.4594
            37  O5a O    18.7920  -22.9618
            38  O1a O    19.9968  -19.4619
            39  N1a N    19.9707  -16.6553
            40  O1a O    15.1617  -16.6744
            41  S4a S    29.6828  -18.0616
            42  O3c O    29.6828  -19.4617
            43  O3c O    29.6828  -16.6615
            44  O1d O    31.0830  -18.0616
            45  O1d O    28.2827  -18.0616
            46  S4a S    29.6828  -18.0616
            47  O3c O    29.6828  -19.4617
            48  O3c O    29.6828  -16.6615
            49  O1d O    31.0830  -18.0616
            50  O1d O    28.2827  -18.0616
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up
            43   41  42 2
            44   41  43 2
            45   41  44 1
            46   41  45 1
            47   46  47 2
            48   46  48 2
            49   46  49 1
            50   46  50 1


entry: D00867
name: --- - Netilmicin sulfate (JP15/USP) - Netromycin (TN)
formula: (C21H41N5O7)2. 5H2SO4
activity: Antibacterial
remark: Same as: C08047 Therapeutic category: 6134
kcf:
ATOM        91
            1   S4a S    24.4727   -9.7043
            2   O1d O    23.0724   -9.6968
            3   O1d O    25.8729   -9.7043
            4   O3c O    24.4653   -8.3112
            5   O3c O    24.4653  -11.1044
            6   C1y C    10.9621  -10.1542
            7   C1y C    12.1675  -10.8621
            8   C1y C    10.9681   -8.7558
            9   O2a O     9.7453  -10.8329
            10  C1x C    13.3844  -10.1716
            11  N1b N    12.1558  -12.2720
            12  C1y C    12.1850   -8.0597
            13  O1a O     9.7628   -8.0480
            14  C1y C     8.5342  -11.5408
            15  C1y C    13.3785   -8.7735
            16  C1b C    13.3551  -12.9801
            17  O2a O    12.2143   -6.6612
            18  C1y C     8.5400  -12.9391
            19  O2x O     7.3172  -10.8387
            20  N1a N    14.7300   -8.4048
            21  C1a C    13.3435  -14.3725
            22  C1y C    13.4312   -5.9711
            23  C1y C     7.3289  -13.6410
            24  O1a O     9.7570  -13.6293
            25  C1x C     6.1003  -11.5525
            26  O2x O    14.6422   -6.6612
            27  C1y C    13.4312   -4.5669
            28  C1z C     6.1063  -12.9506
            29  N1b N     7.3466  -15.0395
            30  C2y C    15.8534   -5.9711
            31  C1x C    14.6422   -3.8648
            32  N1a N    12.2260   -3.8648
            33  C1a C     6.3460  -16.0281
            34  C2x C    15.8534   -4.5669
            35  C1b C    17.0762   -6.6612
            36  N1a N    17.0820   -8.0597
            37  C1a C     4.8896  -13.6642
            38  O1a O     4.8932  -12.2503
            39  S4a S    24.4727   -9.7043
            40  O1d O    23.0724   -9.6968
            41  O1d O    25.8729   -9.7043
            42  O3c O    24.4653   -8.3112
            43  O3c O    24.4653  -11.1044
            44  S4a S    24.4727   -9.7043
            45  O1d O    23.0724   -9.6968
            46  O1d O    25.8729   -9.7043
            47  O3c O    24.4653   -8.3112
            48  O3c O    24.4653  -11.1044
            49  S4a S    24.4727   -9.7043
            50  O1d O    23.0724   -9.6968
            51  O1d O    25.8729   -9.7043
            52  O3c O    24.4653   -8.3112
            53  O3c O    24.4653  -11.1044
            54  S4a S    24.4727   -9.7043
            55  O1d O    23.0724   -9.6968
            56  O1d O    25.8729   -9.7043
            57  O3c O    24.4653   -8.3112
            58  O3c O    24.4653  -11.1044
            59  C1y C    10.9621  -10.1542
            60  C1y C    12.1675  -10.8621
            61  C1x C    13.3844  -10.1716
            62  C1y C    13.3785   -8.7735
            63  N1a N    14.7300   -8.4048
            64  C1y C    12.1850   -8.0597
            65  C1y C    10.9681   -8.7558
            66  O1a O     9.7628   -8.0480
            67  O2a O    12.2143   -6.6612
            68  C1y C    13.4312   -5.9711
            69  O2x O    14.6422   -6.6612
            70  C2y C    15.8534   -5.9711
            71  C2x C    15.8534   -4.5669
            72  C1x C    14.6422   -3.8648
            73  C1y C    13.4312   -4.5669
            74  N1a N    12.2260   -3.8648
            75  C1b C    17.0762   -6.6612
            76  N1a N    17.0820   -8.0597
            77  N1b N    12.1558  -12.2720
            78  C1b C    13.3551  -12.9801
            79  C1a C    13.3435  -14.3725
            80  O2a O     9.7453  -10.8329
            81  C1y C     8.5342  -11.5408
            82  C1y C     8.5400  -12.9391
            83  C1y C     7.3289  -13.6410
            84  C1z C     6.1063  -12.9506
            85  C1x C     6.1003  -11.5525
            86  O2x O     7.3172  -10.8387
            87  C1a C     4.8896  -13.6642
            88  O1a O     4.8932  -12.2503
            89  N1b N     7.3466  -15.0395
            90  C1a C     6.3460  -16.0281
            91  O1a O     9.7570  -13.6293
BOND        90
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    39  40 1
            6    39  41 1
            7    39  42 2
            8    39  43 2
            9    44  45 1
            10   44  46 1
            11   44  47 2
            12   44  48 2
            13   49  50 1
            14   49  51 1
            15   49  52 2
            16   49  53 2
            17   54  55 1
            18   54  56 1
            19   54  57 2
            20   54  58 2
            21    6   7 1
            22    6   8 1
            23    6   9 1 #Down
            24    7  10 1
            25    7  11 1 #Up
            26    8  12 1
            27    8  13 1 #Up
            28   14   9 1 #Down
            29   10  15 1
            30   11  16 1
            31   12  17 1 #Down
            32   14  18 1
            33   14  19 1
            34   15  20 1 #Up
            35   16  21 1
            36   22  17 1 #Down
            37   18  23 1
            38   18  24 1 #Down
            39   19  25 1
            40   22  26 1
            41   22  27 1
            42   23  28 1
            43   23  29 1 #Up
            44   26  30 1
            45   27  31 1
            46   27  32 1 #Down
            47   29  33 1
            48   30  34 2
            49   30  35 1
            50   35  36 1
            51   12  15 1
            52   25  28 1
            53   31  34 1
            54   28  37 1
            55   28  38 1 #Up
            56   59  60 1
            57   59  65 1
            58   59  80 1 #Down
            59   60  61 1
            60   60  77 1 #Up
            61   65  64 1
            62   65  66 1 #Up
            63   81  80 1 #Down
            64   61  62 1
            65   77  78 1
            66   64  67 1 #Down
            67   81  82 1
            68   81  86 1
            69   62  63 1 #Up
            70   78  79 1
            71   68  67 1 #Down
            72   82  83 1
            73   82  91 1 #Down
            74   86  85 1
            75   68  69 1
            76   68  73 1
            77   83  84 1
            78   83  89 1 #Up
            79   69  70 1
            80   73  72 1
            81   73  74 1 #Down
            82   89  90 1
            83   70  71 2
            84   70  75 1
            85   75  76 1
            86   64  62 1
            87   85  84 1
            88   72  71 1
            89   84  87 1
            90   84  88 1 #Up


entry: D00868
name: --- - Paromomycin sulfate (JAN/USP) - Humatin (TN)
formula: C23H45N5O14. xH2SO4
activity: Anti-amebic
remark: Therapeutic category: 6123
kcf:
ATOM        47
            1   C1y C    15.3963  -21.6422
            2   C1y C    15.3963  -23.0324
            3   C1y C    16.5971  -23.7310
            4   C1y C    17.7980  -23.0324
            5   C1y C    17.7980  -21.6422
            6   O2x O    16.5971  -20.9505
            7   O2a O    19.0033  -20.9514
            8   C1y C    21.2124  -19.8245
            9   C1y C    21.6430  -18.5027
            10  O2x O    20.5140  -17.6796
            11  C1y C    19.3848  -18.5027
            12  C1y C    19.8223  -19.8245
            13  O2a O    23.1747  -18.0701
            14  O1a O    23.5419  -20.8494
            15  C1y C    24.7414  -20.1499
            16  C1y C    25.9503  -20.8328
            17  C1x C    27.1498  -20.1333
            18  C1y C    27.1403  -18.7438
            19  C1y C    25.9312  -18.0538
            20  C1y C    24.7318  -18.7604
            21  N1a N    25.9599  -22.2229
            22  N1a N    28.3334  -18.0369
            23  O2a O    25.9217  -16.6637
            24  C1y C    27.1218  -15.9636
            25  O2x O    28.3163  -16.6488
            26  C1y C    29.5865  -15.9489
            27  C1y C    29.5763  -14.5586
            28  C1y C    28.2972  -13.8683
            29  C1y C    27.1041  -14.5752
            30  C1b C    30.7260  -16.6322
            31  O1a O    30.7357  -18.0224
            32  N1a N    25.8923  -13.8885
            33  O1a O    28.2875  -12.4781
            34  O1a O    30.7070  -13.8516
            35  C1b C    18.0617  -18.0701
            36  O1a O    22.0243  -20.9515
            37  O1a O    17.0349  -19.0040
            38  C1b C    14.1917  -20.9498
            39  O1a O    14.1917  -23.7317
            40  N1a N    19.0033  -23.7302
            41  O1a O    16.5988  -25.1213
            42  N1a N    12.9863  -21.6410
            43  O3c O    32.8616  -22.2234
            44  S4a S    32.8546  -23.6067
            45  O1d O    34.2379  -23.6067
            46  O1d O    31.4714  -23.6067
            47  O3c O    32.8476  -24.9900
BOND        49
            1    19  23 1 #Down
            2    20  13 1 #Up
            3    10  11 1
            4    24  23 1 #Down
            5    11  12 1
            6    12   8 1
            7     5   6 1
            8     9  13 1 #Up
            9     6   1 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  24 1
            16   26  30 1 #Up
            17   15  14 1 #Down
            18   30  31 1
            19    5   7 1 #Down
            20   29  32 1 #Down
            21   28  33 1 #Up
            22    1   2 1
            23   27  34 1 #Down
            24    2   3 1
            25   11  35 1 #Up
            26   12   7 1 #Down
            27    3   4 1
            28    8  36 1 #Down
            29   15  16 1
            30   35  37 1
            31   16  17 1
            32    1  38 1 #Down
            33   17  18 1
            34    2  39 1 #Down
            35   18  19 1
            36    4  40 1 #Down
            37   19  20 1
            38    3  41 1 #Up
            39   20  15 1
            40   38  42 1
            41    4   5 1
            42   16  21 1 #Up
            43    8   9 1
            44   18  22 1 #Up
            45    9  10 1
            46   43  44 2
            47   44  45 1
            48   44  46 1
            49   44  47 2


entry: D00869
name: --- - Spectinomycin hydrochloride (JP15/USP) - Trobicin (TN)
formula: C14H24N2O7. 5H2O. 2HCl
activity: Antibacterial
remark: Same as: C08049 Therapeutic category: 6124
kcf:
ATOM        30
            1   C1y C     8.8211  -14.0729
            2   C1y C     8.8211  -12.6739
            3   C1y C     7.6065  -14.7787
            4   O2x O    10.0421  -14.7724
            5   O2x O    10.0358  -11.9616
            6   C1y C     7.6065  -11.9807
            7   C1y C     6.4109  -14.0729
            8   N1b N     7.6065  -16.1651
            9   C1z C    11.3394  -14.1491
            10  C1y C    11.3267  -12.6675
            11  C1y C     6.4109  -12.6739
            12  O1a O     7.6065  -10.7406
            13  O1a O     5.2091  -14.7597
            14  C1a C     6.4047  -16.8519
            15  C5x C    12.5732  -14.7787
            16  O1a O    11.3331  -15.7328
            17  O2x O    12.6177  -11.9363
            18  N1b N     5.2156  -11.9807
            19  C1x C    13.8069  -14.1364
            20  O5x O    12.5859  -16.0951
            21  C1y C    13.7877  -12.6357
            22  C1a C     4.0135  -12.6739
            23  C1a C    14.9770  -11.9363
            24  X   Cl   19.3200  -12.1800
            25  O0  O    19.8100  -15.1900
            26  X   Cl   19.3200  -12.1800
            27  O0  O    19.8100  -15.1900
            28  O0  O    19.8100  -15.1900
            29  O0  O    19.8100  -15.1900
            30  O0  O    19.8100  -15.1900
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1


entry: D00871
name: --- - Sulfacetamide sodium (USP) - Cetamide ointment (TN)
formula: C8H9N2O3S. Na. H2O
activity: Antibacterial
remark: Therapeutic category: 6219
kcf:
ATOM        16
            1   C8y C    17.9146  -17.3775
            2   S4a S    19.1159  -16.6778
            3   C8x C    17.9146  -18.7828
            4   C8x C    16.7076  -16.6778
            5   N0  N    20.3287  -17.3775 #-
            6   O3c O    20.1071  -15.6808
            7   O3c O    18.1304  -15.6865
            8   C8x C    16.7076  -19.4767
            9   C8x C    15.4889  -17.3775
            10  C5a C    21.5416  -16.6778
            11  C8y C    15.4889  -18.7828
            12  C1a C    22.7485  -17.3775
            13  O5a O    21.5300  -15.2726
            14  N1a N    14.2701  -19.4708
            15  Z   Na   24.4628  -15.5991 #+
            16  O0  O    28.1169  -16.9868
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14    9  11 2


entry: D00872
name: --- - Cinoxacin (JAN/USP) - Cinobac (TN) - CINX
formula: C12H10N2O5
activity: Antibacterial
remark: Same as: C08052 Therapeutic category: 6241
kcf:
ATOM        19
            1   C8y C    10.8500  -14.7700
            2   C8y C    10.8500  -16.1700
            3   C8x C    12.0624  -16.8700
            4   C8y C    13.2749  -16.1700
            5   C8y C    13.2749  -14.7700
            6   C8x C    12.0624  -14.0700
            7   N4y N    14.4873  -16.8700
            8   N5x N    15.6997  -16.1700
            9   C8y C    15.6997  -14.7700
            10  C8y C    14.4873  -14.0700
            11  O6a O    18.1246  -14.7700
            12  C6a C    16.9122  -14.0700
            13  O2x O     9.5185  -14.3374
            14  C1x C     8.6956  -15.4700
            15  O2x O     9.5185  -16.6026
            16  O5x O    14.4873  -12.6700
            17  O6a O    16.9122  -12.6703
            18  C1b C    14.4873  -18.2700
            19  C1a C    15.7018  -18.9712
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     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   10  16 2
            19   12  17 2
            20    7  18 1
            21   18  19 1


entry: D00873
name: --- - Lomefloxacin hydrochloride (JAN/USAN) - Maxaquin (TN) - LFLX
formula: C17H19F2N3O3. HCl
activity: Antibacterial
remark: Same as: C08053 Therapeutic category: 1319 1329 6241
kcf:
ATOM        26
            1   C8y C    21.5092  -15.7765
            2   C8y C    21.5092  -14.3792
            3   N4y N    22.7668  -16.4751
            4   C8y C    20.2983  -16.4751
            5   C8y C    22.7668  -13.6806
            6   C8x C    20.2983  -13.6806
            7   C8x C    23.9777  -15.7765
            8   C1b C    22.7668  -17.8724
            9   C8y C    19.0872  -15.8230
            10  X   F    20.2983  -17.8724
            11  C8y C    23.9777  -14.3792
            12  O5x O    22.7668  -12.2833
            13  C8y C    19.0872  -14.4257
            14  N1y N    17.8763  -16.5216
            15  C6a C    25.1888  -13.6806
            16  X   F    17.8763  -13.7738
            17  C1x C    17.8763  -17.9189
            18  C1x C    16.6653  -15.8696
            19  O6a O    25.1888  -12.2833
            20  O6a O    26.3997  -14.3792
            21  C1y C    16.6653  -18.6642
            22  C1x C    15.4543  -16.5682
            23  N1x N    15.4543  -17.9655
            24  C1a C    16.6653  -20.0615
            25  C1a C    21.5568  -18.5713
            26  X   Cl   28.7751  -15.9627
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: D00874
name: --- - Moxifloxacin hydrochloride (JAN/USAN) - Avelox (TN) - MFLX
formula: C21H24FN3O4. HCl
activity: Antibacterial
remark: Same as: C08054 Therapeutic category: 6241
kcf:
ATOM        30
            1   C8y C    23.0288  -13.5160
            2   N4y N    24.2702  -14.1978
            3   C8y C    21.7933  -14.2037
            4   C8y C    23.0229  -12.1462
            5   C1y C    24.2586  -15.5733
            6   C8x C    25.4941  -13.5043
            7   C8y C    20.5692  -13.5160
            8   O2a O    21.7816  -15.5733
            9   C8y C    24.2586  -11.4469
            10  C8x C    21.7933  -11.4528
            11  C1x C    24.9580  -16.6980
            12  C1x C    23.5242  -16.7506
            13  C8y C    25.4883  -12.1346
            14  N1y N    19.3570  -14.3960
            15  C8y C    20.5692  -12.1462
            16  C1a C    20.5518  -16.2669
            17  O5x O    24.2352  -10.0773
            18  C6a C    26.7122  -11.4469
            19  X   F    19.3278  -11.4585
            20  O6a O    27.9361  -12.1462
            21  O6a O    26.7064  -10.0832
            22  C1x C    18.0625  -13.9753
            23  C1y C    17.2623  -15.0765
            24  C1y C    18.0623  -16.1778
            25  C1x C    19.3569  -15.7573
            26  C1x C    15.8700  -15.2227
            27  C1x C    15.3004  -16.5016
            28  C1x C    16.1004  -17.6029
            29  N1x N    17.4927  -17.4567
            30  X   Cl   30.9356  -13.4268
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 2
            17   13  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21    9  13 1
            22   10  15 2
            23   11  12 1
            24   14  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   14  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1


entry: D00875
name: --- - Aminosalicylate sodium (USP) - Parasal sodium (TN)
formula: C7H6NO3. 2H2O. Na
activity: Antibacterial [tuberculostatic]
remark: Therapeutic category: 6221
kcf:
ATOM        14
            1   C8y C    17.5802  -16.8638
            2   C8y C    18.8071  -17.5584
            3   C8x C    16.3756  -17.5584
            4   C6a C    17.5802  -15.4617
            5   C8x C    18.8071  -18.9607
            6   O1a O    20.0105  -16.8578
            7   C8x C    16.3756  -18.9607
            8   O6a O    16.3710  -14.7716
            9   O0  O    18.7896  -14.7599 #-
            10  C8y C    17.5802  -19.6742
            11  N1a N    17.5802  -21.0648
            12  Z   Na   20.8130  -13.7399 #+
            13  O0  O    24.5959  -18.2583
            14  O0  O    24.5959  -18.2583
BOND        11
            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


entry: D00877
name: --- - Cycloserine (JP15/USP) - Seromycin (TN)
formula: C3H6N2O2
activity: Antibacterial [tuberculostatic]
remark: Same as: C08057 Therapeutic category: 6162
kcf:
ATOM        7
            1   C1x C     7.7000  -17.0800
            2   O2x O     9.1000  -17.0800
            3   N1x N     9.5326  -15.7485
            4   C5x C     8.4000  -14.9256
            5   C1y C     7.2674  -15.7485
            6   O5x O     8.4000  -13.5100
            7   N1a N     5.9478  -15.3197
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     5   7 1 #Up


entry: D00878
name: --- - Ethambutol hydrochloride (JP15/USP) - Myambutol (TN)
formula: C10H24N2O2. 2HCl
activity: Antibacterial [tuberculostatic]
remark: Same as: C08058 Therapeutic category: 6225
kcf:
ATOM        16
            1   C1c C    25.9405  -15.1673
            2   N1b N    27.1523  -15.8663
            3   C1b C    24.7230  -15.8663
            4   C1b C    25.9405  -13.7691
            5   C1b C    28.3698  -15.1673
            6   C1a C    23.5113  -15.1673
            7   O1a O    27.1523  -13.0643
            8   C1b C    29.5757  -15.8663
            9   N1b N    30.7875  -15.1673
            10  C1c C    32.0049  -15.8663
            11  C1b C    33.2167  -15.1673
            12  C1b C    32.0049  -17.2645
            13  C1a C    34.4283  -15.8663
            14  O1a O    33.2167  -17.9694
            15  X   Cl   38.8500  -16.0300
            16  X   Cl   38.8500  -16.0300
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   12  14 1


entry: D00880
name: --- - Butoconazole nitrate (USP) - Femstat (TN)
formula: C19H17Cl3N2S. HNO3
activity: Antifungal
remark: Same as: C08066 Therapeutic category: 2655
kcf:
ATOM        29
            1   C1c C    25.9963  -13.7340
            2   S2a S    25.9963  -15.1315
            3   C1b C    27.2015  -13.0353
            4   C1b C    24.7851  -13.0353
            5   C8y C    25.9846  -16.5346
            6   N4y N    28.4126  -13.7340
            7   C1b C    23.5741  -13.7340
            8   C8y C    24.7677  -17.2275
            9   C8y C    27.1956  -17.2451
            10  C8x C    29.5130  -12.8665
            11  C8x C    28.9017  -15.0383
            12  C8y C    22.3688  -13.0353
            13  C8x C    24.7618  -18.6309
            14  X   Cl   23.5508  -16.5230
            15  C8x C    27.2599  -18.6425
            16  X   Cl   28.4009  -16.5230
            17  C8x C    30.6716  -13.6408
            18  N5x N    30.2932  -15.0500
            19  C8x C    21.1577  -13.7340
            20  C8x C    22.3688  -11.6263
            21  C8x C    25.9730  -19.3412
            22  C8x C    19.9409  -13.0353
            23  C8x C    21.1577  -10.9275
            24  C8y C    19.9409  -11.6263
            25  X   Cl   18.7239  -10.9333
            26  N2b N    20.5894  -17.4779 #+
            27  O1b O    19.3724  -18.1709
            28  O3a O    20.5835  -16.0747
            29  O0  O    21.8004  -18.1766 #-
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
            28   26  27 1
            29   26  28 2
            30   26  29 1


entry: D00881
name: --- - Econazole nitrate (JAN/USP) - Spectazole (TN)
formula: C18H15Cl3N2O. HNO3
activity: Antifungal
remark: Same as: C08069 Therapeutic category: 2655
kcf:
ATOM        28
            1   C8y C    31.4185  -15.4000
            2   C1c C    31.4185  -13.9998
            3   C8y C    30.2051  -16.1001
            4   C8x C    32.6377  -16.1001
            5   C1b C    32.6320  -13.2940
            6   O2a O    30.2109  -13.2940
            7   C8x C    30.2051  -17.5003
            8   X   Cl   28.9799  -15.4000
            9   C8x C    32.6377  -17.5003
            10  N4y N    33.8395  -14.0057
            11  C1b C    28.9975  -13.9998
            12  C8y C    31.4185  -18.2061
            13  C8x C    34.9615  -13.1665
            14  C8x C    34.2804  -15.3203
            15  C8y C    27.7898  -13.2940
            16  X   Cl   31.4068  -19.6006
            17  C8x C    36.0888  -13.9773
            18  N5x N    35.6767  -15.3073
            19  C8x C    26.5822  -13.9998
            20  C8x C    27.7898  -11.8938
            21  C8x C    25.3628  -13.2940
            22  C8x C    26.5822  -11.1937
            23  C8y C    25.3628  -11.8938
            24  X   Cl   24.1435  -11.1937
            25  N2b N    25.4971  -18.0254 #+
            26  O1b O    24.2894  -18.7138
            27  O3a O    25.4912  -16.6252
            28  O0  O    26.7047  -18.7255 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   25  26 1
            28   25  27 2
            29   25  28 1


entry: D00882
name: --- - Miconazole nitrate (JP15/USP) - Micatin (TN) - MCZ
formula: C18H14Cl4N2O. HNO3
activity: Antifungal
remark: Same as: C08070 Therapeutic category: 2529 2655
kcf:
ATOM        29
            1   C8y C    25.8885  -19.1800
            2   C1c C    25.8885  -17.7798
            3   C8y C    24.6751  -19.8801
            4   C8x C    27.1077  -19.8801
            5   C1b C    27.1020  -17.0740
            6   O2a O    24.6809  -17.0740
            7   C8x C    24.6751  -21.2803
            8   X   Cl   23.4499  -19.1800
            9   C8x C    27.1077  -21.2803
            10  N4y N    28.3095  -17.7857
            11  C1b C    23.4675  -17.7798
            12  C8y C    25.8885  -21.9861
            13  C8x C    29.4821  -17.0215
            14  C8x C    28.6654  -19.1976
            15  C8y C    22.2598  -17.0740
            16  X   Cl   25.8768  -23.3806
            17  C8x C    30.5556  -17.9023
            18  N5x N    30.0597  -19.2034
            19  C8y C    21.0522  -17.7798
            20  C8x C    22.2598  -15.6738
            21  C8x C    19.8328  -17.0740
            22  C8x C    21.0522  -14.9737
            23  C8y C    19.8328  -15.6738
            24  X   Cl   18.6135  -14.9737
            25  X   Cl   21.0551  -19.1799
            26  N2b N    20.1071  -22.2954 #+
            27  O1b O    18.8994  -22.9838
            28  O3a O    20.1012  -20.8952
            29  O0  O    21.3147  -22.9955 #-
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   19  25 1
            28   26  27 1
            29   26  28 2
            30   26  29 1


entry: D00883
name: --- - Naftifine hydrochloride (USP) - Naftin (TN)
formula: C21H21N. HCl
activity: Antifungal
remark: Same as: C08072 Therapeutic category: 2659
kcf:
ATOM        23
            1   C8y C    26.2535  -13.4225
            2   C8y C    27.3479  -14.1851
            3   C8y C    26.2474  -12.0193
            4   C8x C    24.9318  -14.0686
            5   C8x C    28.7337  -13.5564
            6   C1b C    27.3362  -15.5823
            7   C8x C    27.4992  -11.3906
            8   C8x C    25.0656  -11.2684
            9   C8x C    23.7558  -13.3060
            10  C8x C    28.6752  -12.1591
            11  N1c N    26.1544  -16.3333
            12  C8x C    23.7498  -11.9030
            13  C1b C    26.2125  -17.7305
            14  C1a C    24.9201  -15.6696
            15  C2b C    25.0366  -18.4698
            16  C2b C    25.0889  -19.8671
            17  C8y C    23.9130  -20.6180
            18  C8x C    22.6730  -19.9544
            19  C8x C    23.9596  -22.0153
            20  C8x C    21.4852  -20.6939
            21  C8x C    22.7662  -22.7546
            22  C8x C    21.4618  -22.0968
            23  X   Cl   28.3500  -18.9700
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     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 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 2


entry: D00885
name: --- - Oxiconazole nitrate (JAN/USAN) - Oxistat (TN)
formula: C18H13Cl4N3O. HNO3
activity: Antifungal
remark: Same as: C08075 Therapeutic category: 2529 2655
kcf:
ATOM        30
            1   C2c C    26.6269  -17.0747
            2   C8y C    27.8543  -16.4026
            3   C1b C    25.4347  -16.3617
            4   N2b N    26.6094  -18.4774
            5   C8y C    29.0524  -17.1215
            6   C8x C    27.8777  -14.9999
            7   N4y N    25.3939  -14.9882
            8   O2a O    25.3996  -19.1728
            9   C8x C    30.3439  -16.4493
            10  X   Cl   29.0464  -18.5299
            11  C8x C    29.1049  -14.3279
            12  C8x C    26.5977  -14.1642
            13  C8x C    24.2602  -14.1642
            14  C1b C    24.1899  -18.4715
            15  C8y C    30.3030  -15.0467
            16  C8x C    26.1594  -12.8259
            17  N5x N    24.6925  -12.8259
            18  C8y C    22.9860  -19.1728
            19  X   Cl   31.5302  -14.3747
            20  C8y C    21.7703  -18.4715
            21  C8x C    22.9860  -20.5812
            22  C8x C    20.5547  -19.1728
            23  X   Cl   21.7645  -17.0688
            24  C8x C    21.7762  -21.2825
            25  C8y C    20.5605  -20.5812
            26  X   Cl   19.3390  -21.2708
            27  N2b N    32.0156  -21.8018 #+
            28  O3a O    31.9805  -20.3933
            29  O0  O    33.2137  -22.5089 #-
            30  O1b O    30.8040  -22.5139
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     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
            29   27  28 2
            30   27  29 1
            31   27  30 1


entry: D00886
name: --- - Sulconazole nitrate (JAN/USP) - Exelderm (TN)
formula: C18H15Cl3N2S. HNO3
activity: Antifungal
remark: Therapeutic category: 2655
kcf:
ATOM        28
            1   C8y C     9.0977   -6.5329
            2   C1c C     9.1036   -5.1348
            3   C8y C     7.8802   -7.2262
            4   C8x C    10.3094   -7.2319
            5   C1b C    10.3211   -4.4358
            6   S2a S     7.8919   -4.4242
            7   C8x C     7.9445   -8.6241
            8   X   Cl    6.6687   -6.5212
            9   C8x C    10.3035   -8.6357
            10  N4y N    11.5326   -5.1465
            11  C1b C     6.6744   -5.1232
            12  C8y C     9.0860   -9.3347
            13  C8x C    12.8200   -4.5873
            14  C8x C    11.6725   -6.5388
            15  C8y C     5.4629   -4.4184
            16  X   Cl    9.0803  -10.7328
            17  C8x C    13.7461   -5.6242
            18  N5x N    13.0413   -6.8358
            19  C8x C     4.2570   -5.1174
            20  C8x C     5.4745   -3.0204
            21  C8x C     3.0455   -4.4125
            22  C8x C     4.2687   -2.3156
            23  C8y C     3.0512   -3.0087
            24  X   Cl    1.8397   -2.3097
            25  N2b N    17.5531  -10.0458 #+
            26  O3a O    17.5472   -8.6499
            27  O0  O    18.9023  -10.4080 #-
            28  O1b O    16.1981  -10.4080
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   25  26 2
            28   25  27 1
            29   25  28 1


entry: D00887
name: --- - Atorvastatin calcium (USAN) - Lipitor (TN)
formula: (C33H34FN2O5)2. Ca
activity: Inhibitor [HMG-CoA reductase]
remark: Therapeutic category: 2189
kcf:
ATOM        83
            1   C8y C    24.7759  -21.2292
            2   C8y C    26.1739  -21.2292
            3   C8y C    26.5932  -19.8778
            4   N4y N    25.4749  -19.0856
            5   C8y C    24.3100  -19.8778
            6   C8y C    23.9371  -22.3475
            7   C1c C    27.8980  -19.4584
            8   C8y C    23.0052  -19.4584
            9   C1b C    25.4749  -17.6877
            10  C1b C    26.6865  -16.9887
            11  C1c C    26.6865  -15.5908
            12  O1a O    27.8980  -14.8919
            13  C1b C    25.4749  -14.8919
            14  C1c C    25.4749  -13.4939
            15  C1b C    26.6865  -12.7950
            16  O1a O    24.2634  -12.7950
            17  C6a C    28.0844  -12.7950
            18  O0  O    28.7834  -14.0066 #-
            19  O6a O    28.7834  -11.5835
            20  C8x C    22.7256  -18.0605
            21  C8x C    21.3743  -17.6411
            22  C8y C    20.3492  -18.5731
            23  C8x C    20.6288  -19.9710
            24  C8x C    21.9800  -20.3904
            25  C1a C    28.9697  -20.3904
            26  C1a C    28.2241  -18.0605
            27  X   F    18.9979  -18.1537
            28  C5a C    26.9881  -22.3339
            29  N1b N    28.3874  -22.3339
            30  O5a O    26.3674  -23.5627
            31  C8y C    29.0855  -23.5431
            32  C8x C    28.4066  -24.7194
            33  C8x C    29.1062  -25.9313
            34  C8x C    30.5055  -25.9312
            35  C8x C    31.1846  -24.7548
            36  C8x C    30.4848  -23.5430
            37  C8x C    22.5310  -22.3543
            38  C8x C    21.7783  -23.4640
            39  C8x C    22.4236  -24.7756
            40  C8x C    23.8318  -24.7682
            41  C8x C    24.5845  -23.5886
            42  Z   Ca   32.8355  -18.0187 #2+
            43  C8y C    24.7759  -21.2292
            44  C8y C    26.1739  -21.2292
            45  C8y C    26.5932  -19.8778
            46  N4y N    25.4749  -19.0856
            47  C8y C    24.3100  -19.8778
            48  C8y C    23.0052  -19.4584
            49  C8x C    22.7256  -18.0605
            50  C8x C    21.3743  -17.6411
            51  C8y C    20.3492  -18.5731
            52  C8x C    20.6288  -19.9710
            53  C8x C    21.9800  -20.3904
            54  X   F    18.9979  -18.1537
            55  C1b C    25.4749  -17.6877
            56  C1b C    26.6865  -16.9887
            57  C1c C    26.6865  -15.5908
            58  O1a O    27.8980  -14.8919
            59  C1b C    25.4749  -14.8919
            60  C1c C    25.4749  -13.4939
            61  C1b C    26.6865  -12.7950
            62  C6a C    28.0844  -12.7950
            63  O0  O    28.7834  -14.0066 #-
            64  O6a O    28.7834  -11.5835
            65  O1a O    24.2634  -12.7950
            66  C1c C    27.8980  -19.4584
            67  C1a C    28.9697  -20.3904
            68  C1a C    28.2241  -18.0605
            69  C5a C    26.9881  -22.3339
            70  N1b N    28.3874  -22.3339
            71  C8y C    29.0855  -23.5431
            72  C8x C    28.4066  -24.7194
            73  C8x C    29.1062  -25.9313
            74  C8x C    30.5055  -25.9312
            75  C8x C    31.1846  -24.7548
            76  C8x C    30.4848  -23.5430
            77  O5a O    26.3674  -23.5627
            78  C8y C    23.9371  -22.3475
            79  C8x C    22.5310  -22.3543
            80  C8x C    21.7783  -23.4640
            81  C8x C    22.4236  -24.7756
            82  C8x C    23.8318  -24.7682
            83  C8x C    24.5845  -23.5886
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   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 1
            49   43  47 2
            50   43  78 1
            51   45  66 1
            52   47  48 1
            53   46  55 1
            54   55  56 1
            55   57  56 1 #Down
            56   57  58 1
            57   57  59 1
            58   59  60 1
            59   60  61 1
            60   60  65 1 #Up
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64   48  49 2
            65   49  50 1
            66   50  51 2
            67   51  52 1
            68   52  53 2
            69   48  53 1
            70   66  67 1
            71   66  68 1
            72   51  54 1
            73   44  69 1
            74   69  70 1
            75   69  77 2
            76   70  71 1
            77   71  72 2
            78   72  73 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   71  76 1
            83   78  79 2
            84   79  80 1
            85   80  81 2
            86   81  82 1
            87   82  83 2
            88   78  83 1


entry: D00889
name: --- - Cerivastatin sodium (JAN/USAN) - Baycol (TN)
formula: C26H33FNO5. Na
activity: Antihyperlipidemic; Inhibitor [HMG-CoA reductase]
remark: Therapeutic category: 2189
kcf:
ATOM        34
            1   C8y C    23.3814  -15.9721
            2   C8y C    23.3814  -17.3828
            3   C8y C    22.1630  -15.2726
            4   C8y C    24.5938  -15.2609
            5   C8y C    22.1630  -18.0881
            6   C2b C    24.5881  -18.0707
            7   C8y C    20.9621  -15.9779
            8   C1b C    22.1571  -13.8735
            9   C8x C    25.8062  -15.9662
            10  C8x C    24.5764  -13.8678
            11  N5x N    20.9564  -17.3828
            12  C1c C    22.1630  -19.4929
            13  C2b C    25.8005  -17.3712
            14  C1c C    19.7438  -15.2726
            15  O2a O    20.9504  -13.1799
            16  C8x C    27.0129  -15.2609
            17  C8x C    25.7829  -13.1624
            18  C1a C    20.9564  -20.1867
            19  C1a C    23.3814  -20.1867
            20  C1c C    27.0129  -18.0648
            21  C1a C    19.7438  -13.8735
            22  C1a C    18.5313  -15.9779
            23  C1a C    20.9447  -11.7809
            24  C8y C    27.0129  -13.8561
            25  C1b C    28.2255  -17.3653
            26  O1a O    27.0129  -19.4698
            27  X   F    28.2196  -13.1507
            28  C1c C    29.4379  -18.0531
            29  C1b C    30.6388  -17.3595
            30  O1a O    29.4379  -19.4579
            31  C6a C    31.8513  -18.0474
            32  O0  O    33.0637  -17.3536 #-
            33  O6a O    31.8572  -19.4522
            34  Z   Na   34.4400  -17.3600 #+
BOND        34
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 1
            32   31  33 2
            33    7  11 2
            34   17  24 1


entry: D00891
name: --- - Abacavir sulfate (JAN/USAN) - Ziagen (TN)
formula: (C14H18N6O)2. H2SO4
activity: Antiviral
remark: Same as: C08083 Therapeutic category: 6250
comment: nucleoside reverse transcriptase inhibitor (NRTI)
kcf:
ATOM        47
            1   C8y C    30.5385  -18.6875
            2   C8y C    29.3046  -19.5940
            3   C8y C    31.7901  -19.2372
            4   N5x N    30.1643  -17.4652
            5   N4y N    28.2401  -18.8571
            6   N5x N    29.4391  -21.0151
            7   N1b N    32.8955  -18.4185
            8   N5x N    31.9538  -20.7227
            9   C8x C    28.7139  -17.4592
            10  C1y C    26.9475  -19.2723
            11  C8y C    30.7608  -21.6058
            12  C1y C    34.1821  -18.9799
            13  C1x C    25.8071  -18.4243
            14  C2x C    26.5207  -20.5238
            15  N1a N    30.9128  -22.9979
            16  C1x C    35.0126  -20.0969
            17  C1x C    35.5682  -18.8045
            18  C1y C    24.7076  -19.2138
            19  C2x C    25.1345  -20.5238
            20  C1b C    23.4033  -18.8045
            21  O1a O    22.2923  -19.6408
            22  S4a S    39.9761  -20.2314
            23  O1d O    38.5782  -20.2256
            24  O1d O    41.3738  -20.2314
            25  O3c O    39.9702  -18.8337
            26  O3c O    39.9702  -21.6350
            27  C8y C    30.5385  -18.6875
            28  C8y C    29.3046  -19.5940
            29  N4y N    28.2401  -18.8571
            30  C1y C    26.9475  -19.2723
            31  C1x C    25.8071  -18.4243
            32  C1y C    24.7076  -19.2138
            33  C1b C    23.4033  -18.8045
            34  O1a O    22.2923  -19.6408
            35  C2x C    25.1345  -20.5238
            36  C2x C    26.5207  -20.5238
            37  C8x C    28.7139  -17.4592
            38  N5x N    30.1643  -17.4652
            39  N5x N    29.4391  -21.0151
            40  C8y C    30.7608  -21.6058
            41  N1a N    30.9128  -22.9979
            42  N5x N    31.9538  -20.7227
            43  C8y C    31.7901  -19.2372
            44  N1b N    32.8955  -18.4185
            45  C1y C    34.1821  -18.9799
            46  C1x C    35.0126  -20.0969
            47  C1x C    35.5682  -18.8045
BOND        52
            1    22  23 1
            2    22  24 1
            3    22  25 2
            4    22  26 2
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 2
            12    4   9 2
            13   10   5 1 #Up
            14    6  11 2
            15    7  12 1
            16   10  13 1
            17   10  14 1
            18   11  15 1
            19   12  16 1
            20   12  17 1
            21   13  18 1
            22   14  19 2
            23   18  20 1 #Up
            24   20  21 1
            25    5   9 1
            26    8  11 1
            27   16  17 1
            28   18  19 1
            29   27  28 2
            30   27  43 1
            31   27  38 1
            32   28  29 1
            33   28  39 1
            34   43  44 1
            35   43  42 2
            36   38  37 2
            37   30  29 1 #Up
            38   39  40 2
            39   44  45 1
            40   30  31 1
            41   30  36 1
            42   40  41 1
            43   45  46 1
            44   45  47 1
            45   31  32 1
            46   36  35 2
            47   32  33 1 #Up
            48   33  34 1
            49   29  37 1
            50   42  40 1
            51   46  47 1
            52   32  35 1


entry: D00892
name: --- - Fluvastatin sodium (JAN/USAN) - Lescol (TN)
formula: C24H25FNO4. Na
activity: Antihyperlipidemic; Inhibitor [HMG-CoA reductase]
remark: Therapeutic category: 2189
kcf:
ATOM        31
            1   Z   Na   38.5000  -11.2700 #+
            2   C8y C    25.2700  -14.1400
            3   C8x C    25.2700  -15.5400
            4   C8x C    26.4600  -16.2400
            5   C8y C    27.7200  -15.5400
            6   C8x C    27.7200  -14.1400
            7   C8x C    26.4600  -13.4400
            8   X   F    24.0800  -13.4400
            9   C8y C    28.9100  -16.2400
            10  C8y C    29.4000  -17.5700
            11  C8y C    30.7300  -17.5700
            12  N4y N    31.1500  -16.2400
            13  C8y C    30.0300  -15.4000
            14  C8x C    28.7000  -18.7600
            15  C8x C    29.4000  -20.0200
            16  C8x C    30.8000  -20.0200
            17  C8x C    31.5000  -18.7600
            18  C2b C    30.0300  -14.0000
            19  C1a C    33.6000  -16.2400
            20  C1c C    32.4100  -15.5400
            21  C1a C    32.4100  -14.1400
            22  C2b C    31.2200  -13.3000
            23  C1c C    31.2200  -11.9000
            24  C1b C    32.4100  -11.2000
            25  C1c C    33.6000  -11.9000
            26  C1b C    34.7900  -11.2000
            27  C6a C    35.9800  -11.9000
            28  O0  O    37.1700  -11.2000 #-
            29  O6a O    35.9800  -13.3000
            30  O1a O    30.0300  -11.2000
            31  O1a O    33.6000  -13.3000
BOND        32
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14   10  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 2
            19   13  18 1
            20   19  20 1
            21   12  20 1
            22   20  21 1
            23   18  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31   23  30 1 #Up
            32   25  31 1 #Up


entry: D00893
name: --- - Pravastatin sodium (JP15/USAN) - CS-514 - Pravachol (TN)
formula: C23H35O7. Na
activity: Antihyperlipidemic
remark: Therapeutic category: 2189
kcf:
ATOM        31
            1   C1y C    23.0209  -21.3559
            2   C1y C    24.2277  -20.6597
            3   C1y C    21.8141  -20.6540
            4   C2y C    23.0152  -22.7543
            5   C1y C    25.4345  -21.3675
            6   C1b C    24.2335  -19.2674
            7   C1x C    20.6014  -21.3559
            8   O7a O    21.7444  -18.9309
            9   C2x C    21.8141  -23.4447
            10  C2x C    24.2161  -23.4506
            11  C2x C    25.4288  -22.7600
            12  C1a C    26.6471  -20.6713
            13  C1b C    25.4460  -18.5768
            14  C1y C    20.6014  -22.7543
            15  C7a C    20.6536  -18.2287
            16  O1a O    19.3947  -23.4447
            17  C1c C    19.4469  -18.9250
            18  O7a O    20.6536  -16.8362
            19  C1b C    18.2402  -18.2287
            20  C1a C    19.4469  -20.3174
            21  C1a C    17.0276  -18.9250
            22  C1c C    25.4276  -17.1575
            23  C1b C    24.2075  -16.4743
            24  O1a O    26.6293  -16.4427
            25  C1c C    24.2156  -15.0601
            26  C1b C    25.4307  -14.3679
            27  O1a O    23.0087  -14.3541
            28  C6a C    26.8259  -14.3609
            29  O0  O    27.5310  -15.5685 #-
            30  O6a O    27.5189  -13.1465
            31  Z   Na   29.1409  -15.4559 #+
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21    9  14 1
            22   10  11 2
            23   22  13 1 #Down
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   25  27 1 #Up
            29   26  28 1
            30   28  29 1
            31   28  30 2


entry: D00894
name: --- - Amprenavir (JAN/USAN) - Agenerase (TN)
formula: C25H35N3O6S
activity: Antiviral [HIV protease inhibitor]
remark: Same as: C08086 Therapeutic category: 6250
kcf:
ATOM        35
            1   C8y C    33.7400   -7.2800
            2   C8x C    33.7400   -8.6800
            3   C8x C    34.9524   -9.3800
            4   C8y C    36.1649   -8.6800
            5   C8x C    36.1649   -7.2800
            6   C8x C    34.9524   -6.5800
            7   S4a S    32.5276   -6.5800
            8   N1a N    37.3960   -9.3910
            9   N1c N    31.3321   -7.2704
            10  C1b C    30.1447   -6.5849
            11  C1c C    28.9535   -7.2729
            12  C1c C    27.7640   -6.5862
            13  N1b N    26.5739   -7.2735
            14  O3c O    33.5175   -5.5901
            15  O3c O    31.5376   -5.5901
            16  C1b C    31.3320   -9.8697
            17  O1a O    28.9535   -8.6797
            18  C7a C    25.3838   -6.5865
            19  O7a O    24.1940   -7.2737
            20  O7a O    25.3836   -5.1802
            21  C1y C    23.0038   -6.5866
            22  C1x C    23.4484   -5.2440
            23  O2x O    22.3199   -4.4094
            24  C1x C    21.1774   -5.2247
            25  C1x C    21.5998   -6.5632
            26  C1b C    27.7638   -5.1802
            27  C8y C    28.9958   -4.4686
            28  C8x C    30.2013   -5.1644
            29  C8x C    31.4137   -4.4642
            30  C8x C    31.4134   -3.0642
            31  C8x C    30.2079   -2.3684
            32  C8x C    28.9955   -3.0686
            33  C1c C    30.1406  -10.5578
            34  C1a C    28.9555   -9.8737
            35  C1a C    30.1405  -11.9697
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15    7  15 2
            16    9  16 1
            17   11  17 1 #Up
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  25 1
            27   12  26 1 #Up
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   16  33 1
            36   33  34 1
            37   33  35 1


entry: D00895
name: --- - Delavirdine mesilate (JAN) - Delavirdine mesylate (USAN) - Rescriptor (TN)
formula: C22H28N6O3S. CH4SO3
activity: Antiviral
remark: Same as: C08087 Therapeutic category: 6250
comment: nonnucleoside reverse transcriptase inhibitor (NNRTI)
kcf:
ATOM        37
            1   C8y C    21.4305  -13.9320
            2   N1y N    22.6518  -14.5982
            3   C8y C    20.2443  -14.6567
            4   N5x N    21.4014  -12.5531
            5   C1x C    22.6810  -15.9889
            6   C1x C    23.8320  -13.8793
            7   C8x C    18.9589  -13.9963
            8   N1b N    20.2094  -16.0474
            9   C8x C    20.1801  -11.8809
            10  C1x C    23.8905  -16.6609
            11  C1x C    25.0475  -14.5398
            12  C8x C    18.9939  -12.6056
            13  C1c C    19.0872  -16.7718
            14  N1y N    25.0826  -15.9305
            15  C1a C    19.1223  -18.1626
            16  C1a C    17.8659  -16.1057
            17  C5a C    26.2979  -16.6024
            18  C8y C    27.4841  -15.8779
            19  O5a O    26.3330  -17.9931
            20  C8x C    27.5060  -14.4931
            21  N4x N    28.8037  -16.3439
            22  C8y C    28.8371  -14.0898
            23  C8y C    29.6743  -15.2036
            24  C8x C    31.0743  -15.2036
            25  C8x C    31.7816  -13.9785
            26  C8y C    31.0904  -12.7816
            27  C8x C    29.6803  -12.7816
            28  N1b N    31.7756  -11.5950
            29  S4a S    33.1798  -11.5950
            30  C1a C    34.5798  -11.5950
            31  O3c O    33.1798  -10.2200
            32  O3c O    33.1798  -13.0200
            33  S4a S    34.6818  -16.9173
            34  C1a C    33.2851  -16.9114
            35  O1d O    36.0782  -16.9173
            36  O3c O    34.6758  -15.5206
            37  O3c O    34.6758  -18.3138
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   33  37 2


entry: D00897
name: --- - Indinavir sulfate (USAN) - Crixivan (TN)
formula: C36H47N5O4. H2SO4
activity: Antiviral
remark: Same as: C08089 Therapeutic category: 6250
kcf:
ATOM        50
            1   C8y C    31.2673  -16.0831
            2   C1y C    30.2189  -15.1454
            3   C8y C    32.4846  -15.3726
            4   C8x C    31.2730  -17.4867
            5   C1y C    30.7896  -13.8641
            6   N1b N    29.0482  -15.8793
            7   C1x C    32.1875  -13.9980
            8   C8x C    33.6959  -16.0831
            9   C8x C    32.4846  -18.1797
            10  O1a O    30.0790  -12.6468
            11  C5a C    27.7144  -15.0988
            12  C8x C    33.7019  -17.4808
            13  C1c C    26.5030  -15.8034
            14  O5a O    27.7144  -13.6952
            15  C1b C    26.5030  -17.2072
            16  C1b C    25.2857  -15.0988
            17  C8y C    27.7144  -17.8945
            18  C1c C    24.0743  -15.8034
            19  C8x C    27.7086  -19.2981
            20  C8x C    28.9143  -17.1955
            21  C1b C    22.8570  -15.1045
            22  O1a O    24.0743  -17.2072
            23  C8x C    28.9200  -20.0027
            24  C8x C    30.1316  -17.8945
            25  N1y N    21.6455  -15.8093
            26  C8x C    30.1316  -19.2981
            27  C1y C    20.4341  -15.1045
            28  C1x C    21.6455  -17.2072
            29  C1x C    19.2285  -15.8093
            30  C5a C    20.4284  -13.6368
            31  C1x C    20.4341  -17.9061
            32  N1y N    19.2344  -17.2072
            33  N1b N    19.2227  -12.9379
            34  O5a O    21.6455  -12.9379
            35  C1b C    18.0228  -17.9061
            36  C1d C    18.0112  -13.6368
            37  C8y C    16.8056  -17.2072
            38  C1a C    16.7240  -14.3998
            39  C1a C    18.6402  -14.6793
            40  C1a C    17.3589  -12.4778
            41  C8x C    16.8056  -15.8093
            42  C8x C    15.5999  -17.9061
            43  C8x C    15.5999  -15.1045
            44  N5x N    14.3826  -17.2072
            45  C8x C    14.3826  -15.8093
            46  S4a S    23.1773  -20.5153
            47  O1d O    21.7796  -20.5096
            48  O1d O    24.5694  -20.5153
            49  O3c O    23.1656  -19.1175
            50  O3c O    23.1656  -21.9189
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2


entry: D00899
name: --- - Nelfinavir mesilate (JAN) - Nelfinavir mesylate (USAN) - Viracept (TN)
formula: C32H45N3O4S. CH4SO3
activity: Antiviral
remark: Same as: C08091 Therapeutic category: 6250
kcf:
ATOM        45
            1   C1y C    27.0250  -21.2139
            2   N1y N    27.0309  -19.8147
            3   C1x C    28.2378  -21.9252
            4   C5a C    25.8182  -21.9078
            5   C1x C    28.2552  -19.1209
            6   C1b C    25.8241  -19.1035
            7   C1y C    29.4504  -21.2315
            8   N1b N    24.6113  -21.2082
            9   O5a O    25.8182  -23.3071
            10  C1y C    29.4563  -19.8263
            11  C1c C    25.8298  -17.7100
            12  C1x C    30.6573  -21.9428
            13  C1d C    23.3987  -21.8961
            14  C1x C    30.6632  -19.1326
            15  C1c C    24.6230  -17.0104
            16  O1a O    27.0543  -17.0220
            17  C1x C    31.8641  -21.2315
            18  C1a C    23.3870  -23.3011
            19  C1a C    22.1861  -21.1965
            20  C1a C    23.4046  -20.2695
            21  C1x C    31.8641  -19.8322
            22  N1b N    23.4104  -17.6983
            23  C1b C    24.6289  -15.6111
            24  C5a C    22.1977  -16.9987
            25  S2a S    25.8415  -14.9057
            26  C8y C    20.9909  -17.6867
            27  O5a O    22.2035  -15.5994
            28  C8y C    25.8474  -13.5065
            29  C8y C    19.7840  -16.9813
            30  C8x C    20.9909  -19.0743
            31  C8x C    27.0659  -12.8185
            32  C8x C    24.6405  -12.8185
            33  C8y C    18.5772  -17.6693
            34  C1a C    19.7957  -15.5820
            35  C8x C    19.7840  -19.7739
            36  C8x C    27.0717  -11.4192
            37  C8x C    24.6405  -11.4192
            38  C8x C    18.5655  -19.0685
            39  O1a O    17.3644  -16.9696
            40  C8x C    25.8591  -10.7196
            41  S4a S    31.4443  -14.9057
            42  C1a C    30.0393  -14.9057
            43  O1d O    32.8495  -14.9116
            44  O3c O    31.4560  -16.3050
            45  O3c O    31.4560  -13.5065
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 2
            29   26  30 1
            30   28  31 2
            31   28  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   32  37 2
            37   33  38 2
            38   33  39 1
            39   36  40 2
            40    7  10 1
            41   17  21 1
            42   35  38 1
            43   37  40 1
            44   41  42 1
            45   41  43 1
            46   41  44 2
            47   41  45 2


entry: D00902
name: --- - Zanamivir (USAN) - Relenza (TN)
formula: C12H20N4O7
activity: Antiviral; Inhibitor [influenzavirus neuraminidase]
remark: Same as: C08095 Therapeutic category: 6250
kcf:
ATOM        23
            1   C2x C    23.0207  -17.2968
            2   C1y C    23.0207  -18.6980
            3   C1y C    24.2381  -19.4020
            4   C1y C    25.4412  -18.6980
            5   O2x O    25.4412  -17.2968
            6   C2y C    24.2381  -16.5997
            7   N1b N    21.8098  -19.4020
            8   C2c C    20.5986  -18.6980
            9   N1a N    19.3875  -19.4020
            10  N2a N    20.5986  -17.2968
            11  C6a C    24.2397  -15.1985
            12  O6a O    25.4480  -14.4960
            13  O6a O    23.0261  -14.4930
            14  N1b N    24.2397  -21.2232
            15  C5a C    23.0261  -21.9218
            16  C1a C    23.0280  -23.3230
            17  C1c C    26.6469  -19.3949
            18  C1c C    27.8579  -18.6909
            19  C1b C    29.0690  -19.3878
            20  O1a O    30.2801  -18.6838
            21  O1a O    27.8548  -17.2897
            22  O1a O    26.6486  -20.7961
            23  O5a O    21.8111  -21.2262
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1


entry: D00903
name: --- - Diclofenac potassium (USAN) - Cataflam (TN)
formula: C14H10Cl2NO2. K
activity: Anti-inflammatory
remark: Therapeutic category: 1147
kcf:
ATOM        20
            1   C8x C     9.8000  -17.0800
            2   C8x C     9.8000  -18.4800
            3   C8x C    11.0124  -19.1800
            4   C8y C    12.2249  -18.4800
            5   C8y C    12.2249  -17.0800
            6   C8y C    11.0124  -16.3800
            7   C8x C    14.6497  -18.4800
            8   C8y C    14.6497  -17.0800
            9   N1b N    13.4373  -16.3800
            10  C8x C    15.8622  -19.1800
            11  C8x C    17.0746  -18.4800
            12  C8x C    17.0746  -17.0800
            13  C8y C    15.8622  -16.3800
            14  X   Cl   11.0124  -14.9802
            15  X   Cl   13.4560  -19.1910
            16  C1b C    15.8622  -14.9803
            17  C6a C    17.0954  -14.2680
            18  O0  O    18.3015  -14.9641 #-
            19  O6a O    17.0951  -12.8801
            20  Z   K    19.8800  -15.1200 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    4  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2


entry: D00904
name: --- - Diclofenac sodium (JP15/USP) - Voltaren (TN)
formula: C14H10Cl2NO2. Na
activity: Anti-inflammatory
remark: Therapeutic category: 1147 1319 2649
kcf:
ATOM        20
            1   Z   Na   33.9068  -14.7408 #+
            2   C8x C    23.9400  -16.8000
            3   C8x C    23.9400  -18.2000
            4   C8x C    25.1300  -18.9000
            5   C8y C    26.3900  -18.2000
            6   C8y C    26.3900  -16.8000
            7   C8y C    25.1300  -16.1000
            8   C8x C    28.7700  -18.2000
            9   C8y C    28.7700  -16.8000
            10  N1b N    27.5800  -16.1000
            11  C8x C    30.0300  -18.9000
            12  C8x C    31.2200  -18.2000
            13  C8x C    31.2200  -16.8000
            14  C8y C    30.0300  -16.1000
            15  X   Cl   25.1300  -14.7000
            16  X   Cl   27.5800  -18.9000
            17  C1b C    30.0300  -14.7000
            18  C6a C    31.2200  -14.0000
            19  O0  O    32.4100  -14.7000 #-
            20  O6a O    31.2200  -12.6000
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15    7  15 1
            16    5  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2


entry: D00905
name: --- - Cefazolin sodium (JP15/USP) - Ancef (TN) - CEZ
formula: C13H16N9O4S3. Na
activity: Antibacterial [systemic]
remark: Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        30
            1   C1y C    26.5187  -14.5749
            2   N1y N    26.5187  -15.9706
            3   C2y C    27.7276  -16.6683
            4   C2y C    28.9363  -15.9706
            5   C1x C    28.9363  -14.5749
            6   S2x S    27.7276  -13.8770
            7   C1y C    25.1229  -14.5749
            8   C5x C    25.1229  -15.9706
            9   N1b N    23.9143  -13.8770
            10  C5a C    22.7054  -14.5749
            11  O5a O    22.7054  -15.9706
            12  O5x O    23.9143  -16.6683
            13  C1b C    21.4966  -13.8770
            14  C1b C    30.1635  -16.6795
            15  C6a C    27.7276  -18.0639
            16  O6a O    26.5019  -18.7716
            17  O0  O    28.9193  -18.7521 #-
            18  N1y N    20.2685  -14.5865
            19  S2a S    31.3771  -15.9790
            20  C8y C    32.5855  -16.6770
            21  N5x N    33.0093  -18.0051
            22  N5x N    34.4060  -18.0165
            23  N4y N    34.8484  -16.6917
            24  S2x S    33.7252  -15.8615
            25  C1a C    36.2444  -16.6729
            26  C1x C    19.1169  -13.7756
            27  N2x N    17.9853  -14.6205
            28  N2x N    18.4390  -15.9579
            29  N2x N    19.8511  -15.9398
            30  Z   Na   30.3794  -18.6897 #+
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: D00907
name: --- - Cefalotin sodium (JP15) - Cephalothin sodium (USP) - Keflin (TN) - CET
formula: C16H15N2O6S2. Na
activity: Antibacterial
remark: Same as: C08100 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        27
            1   C1y C    27.7362  -14.5901
            2   N1y N    27.7362  -15.9871
            3   C2y C    28.9461  -16.6856
            4   C2y C    30.1561  -15.9871
            5   C1x C    30.1561  -14.5901
            6   S2x S    28.9461  -13.8916
            7   C1y C    26.3391  -14.5901
            8   C5x C    26.3391  -15.9871
            9   N1b N    25.1293  -13.8916
            10  C5a C    23.9193  -14.5901
            11  O5a O    23.9193  -15.9871
            12  O5x O    25.1293  -16.6856
            13  C1b C    22.7094  -13.8916
            14  C1b C    31.3846  -16.6967
            15  C6a C    28.9461  -18.0826
            16  O6a O    27.7195  -18.7910
            17  O0  O    30.1391  -18.7715 #-
            18  C8y C    21.4800  -14.6018
            19  O7a O    32.5994  -15.9955
            20  C7a C    33.8101  -16.6945
            21  C1a C    35.0208  -15.9955
            22  S2x S    20.3325  -13.8048
            23  C8x C    19.2182  -14.6499
            24  C8x C    19.6775  -15.9709
            25  C8x C    21.0757  -15.9422
            26  O7a O    33.8105  -18.1174
            27  Z   Na   31.5483  -18.8171 #+
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     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 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2


entry: D00908
name: --- - Cefapirin sodium (JP15) - Cephapirin sodium (USP) - Cefadyl (TN) - CEPR
formula: C17H16N3O6S2. Na
activity: Antibacterial
remark: Same as: C08101 Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        29
            1   C1y C    27.9462  -14.5901
            2   N1y N    27.9462  -15.9871
            3   C2y C    29.1561  -16.6856
            4   C2y C    30.3661  -15.9871
            5   C1x C    30.3661  -14.5901
            6   S2x S    29.1561  -13.8916
            7   C1y C    26.5491  -14.5901
            8   C5x C    26.5491  -15.9871
            9   N1b N    25.3393  -13.8916
            10  C5a C    24.1293  -14.5901
            11  O5a O    24.1293  -15.9871
            12  O5x O    25.3393  -16.6856
            13  C1b C    22.9194  -13.8916
            14  C1b C    31.5946  -16.6967
            15  C6a C    29.1561  -18.0826
            16  O6a O    27.9295  -18.7910
            17  O0  O    30.3491  -18.7715 #-
            18  S2a S    21.6900  -14.6018
            19  O7a O    32.8094  -15.9955
            20  C7a C    34.0201  -16.6945
            21  C1a C    35.2308  -15.9955
            22  O7a O    34.0205  -18.1174
            23  C8y C    20.4971  -13.9138
            24  C8x C    20.4965  -12.5301
            25  C8x C    19.2838  -11.8305
            26  N5x N    18.0716  -12.5310
            27  C8x C    18.0722  -13.9148
            28  C8x C    19.2849  -14.6143
            29  Z   Na   31.7583  -18.8171 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1


entry: D00909
name: --- - Cefamandole nafate (USP) - Mandol (TN)
formula: C19H17N6O6S2. Na
activity: Antibacterial
remark: Same as: C08102 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        34
            1   C1y C    27.2788  -15.2374
            2   N1y N    27.2788  -16.6362
            3   C2y C    28.4902  -17.3353
            4   C2y C    29.7015  -16.6362
            5   C1x C    29.7015  -15.2374
            6   S2x S    28.4902  -14.5380
            7   C1y C    25.8800  -15.2374
            8   C5x C    25.8800  -16.6362
            9   N1b N    24.6688  -14.5380
            10  C5a C    23.4574  -15.2374
            11  O5a O    23.4574  -16.6362
            12  O5x O    24.6688  -17.3353
            13  C1c C    22.2460  -14.5380
            14  C1b C    30.9314  -17.3465
            15  C6a C    28.4902  -18.7338
            16  O6a O    27.2620  -19.4431
            17  O0  O    29.6845  -19.4236 #-
            18  C8y C    21.0152  -15.2491
            19  C8x C    19.8054  -14.5505
            20  C8x C    18.5955  -15.2491
            21  C8x C    18.5955  -16.6461
            22  C8x C    19.8054  -17.3445
            23  C8x C    21.0152  -16.6461
            24  O2a O    22.2460  -13.1347
            25  S2a S    32.1477  -16.6446
            26  C8y C    33.3587  -17.3440
            27  N5x N    33.7958  -18.6706
            28  N5x N    35.1956  -18.6685
            29  N5x N    35.6260  -17.3367
            30  N4y N    34.4925  -16.5157
            31  C4a C    21.0420  -12.4396
            32  O4a O    19.8361  -13.1360
            33  C1a C    34.4898  -15.1067
            34  Z   Na   31.2000  -19.4486 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 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   24  31 1
            35   31  32 2
            36   30  33 1


entry: D00910
name: --- - Cefmetazole (USP)
formula: C15H17N7O5S3
activity: Antibacterial
remark: Same as: C08103
kcf:
ATOM        30
            1   C1y C    27.9019  -15.3572
            2   N1y N    27.9019  -16.7261
            3   C2y C    29.0874  -17.4103
            4   C2y C    30.2729  -16.7261
            5   C1x C    30.2729  -15.3572
            6   S2x S    29.0874  -14.6728
            7   C1z C    26.5330  -15.3572
            8   C5x C    26.5330  -16.7261
            9   N1b N    25.3477  -14.6728
            10  C5a C    24.1622  -15.3572
            11  O5a O    24.1622  -16.7261
            12  O5x O    25.3477  -17.4103
            13  C1b C    22.9768  -14.6728
            14  C1b C    31.4764  -17.4213
            15  C6a C    29.0874  -18.7790
            16  O6a O    27.8854  -19.4731
            17  O6a O    30.2562  -19.4539
            18  S2a S    21.7722  -15.3687
            19  C1b C    20.5882  -14.6850
            20  S2a S    32.6666  -16.7343
            21  C8y C    33.8518  -17.4188
            22  N5x N    34.3167  -18.7051
            23  N5x N    35.6858  -18.6634
            24  N5x N    36.0695  -17.3486
            25  N4y N    34.9374  -16.5776
            26  O2a O    26.5330  -13.1666
            27  C1a C    27.7159  -12.4836
            28  C1a C    34.9374  -15.1836
            29  C3b C    19.3707  -15.3877
            30  N3a N    18.1623  -16.0853
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   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3


entry: D00911
name: --- - Cefmetazole sodium (JP15/USP) - Zefazone (TN) - CMZ
formula: C15H16N7O5S3. Na
activity: Antibacterial
remark: Same as: C08104 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        31
            1   C1y C    27.8724  -15.3095
            2   N1y N    27.8724  -16.6804
            3   C2y C    29.0596  -17.3656
            4   C2y C    30.2468  -16.6804
            5   C1x C    30.2468  -15.3095
            6   S2x S    29.0596  -14.6241
            7   C1z C    26.5015  -15.3095
            8   C5x C    26.5015  -16.6804
            9   N1b N    25.3145  -14.6241
            10  C5a C    24.1273  -15.3095
            11  O5a O    24.1273  -16.6804
            12  O5x O    25.3145  -17.3656
            13  C1b C    22.9402  -14.6241
            14  C1b C    31.4521  -17.3766
            15  C6a C    29.0596  -18.7363
            16  O6a O    27.8559  -19.4314
            17  O0  O    30.2301  -19.4121 #-
            18  S2a S    21.7338  -15.3210
            19  C1b C    20.5481  -14.6363
            20  S2a S    32.6440  -16.6886
            21  C8y C    33.8309  -17.3741
            22  N5x N    34.2965  -18.6623
            23  N5x N    35.6676  -18.6905
            24  N5x N    36.0519  -17.3038
            25  N4y N    34.9181  -16.5317
            26  O2a O    26.5015  -13.1157
            27  C1a C    27.6861  -12.4317
            28  C1a C    34.9181  -15.1356
            29  C3b C    19.3288  -15.3400
            30  N3a N    18.1187  -16.0386
            31  Z   Na   31.7800  -19.3900 #+
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   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3


entry: D00912
name: --- - Cefonicid sodium (USP) - Monocid (TN)
formula: C18H16N6O8S3. 2Na
activity: Antibacterial
remark: Same as: C08105 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        37
            1   C1y C    25.8855  -14.8910
            2   N1y N    25.8855  -16.2900
            3   C2y C    27.0971  -16.9894
            4   C2y C    28.3088  -16.2900
            5   C1x C    28.3088  -14.8910
            6   S2x S    27.0971  -14.1915
            7   C1y C    24.4864  -14.8910
            8   C5x C    24.4864  -16.2900
            9   N1b N    23.2750  -14.1915
            10  C5a C    22.0632  -14.8910
            11  O5a O    22.0632  -16.2900
            12  O5x O    23.2750  -16.9894
            13  C1c C    20.8516  -14.1915
            14  C1b C    29.5390  -17.0005
            15  C6a C    27.0971  -18.3882
            16  O6a O    25.8687  -19.0977
            17  O0  O    28.2918  -19.0782 #-
            18  C8y C    19.6205  -14.9026
            19  C8x C    18.4103  -14.2039
            20  C8x C    17.2002  -14.9026
            21  C8x C    17.2002  -16.2998
            22  C8x C    18.4103  -16.9986
            23  C8x C    19.6205  -16.2998
            24  O1a O    20.8516  -12.7878
            25  S2a S    30.7555  -16.2984
            26  C8y C    31.9669  -16.9981
            27  N5x N    32.3908  -18.2438
            28  N5x N    33.7904  -18.2742
            29  N5x N    34.2520  -16.9525
            30  N4y N    33.1375  -16.1052
            31  C1b C    33.1362  -14.6947
            32  S4a S    34.3331  -14.0023
            33  O0  O    35.5460  -13.3021 #-
            34  O3c O    33.6283  -12.7824
            35  O3c O    35.0294  -15.2074
            36  Z   Na   37.0429  -13.3044 #+
            37  Z   Na   29.8200  -19.1800 #+
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2


entry: D00913
name: --- - Cefoxitin sodium (JAN/USP) - Mefoxin (TN) - CFX
formula: C16H16N3O7S2. Na
activity: Antibacterial
remark: Same as: C08106 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        29
            1   C1y C    27.7461  -15.3839
            2   N1y N    27.7461  -16.7490
            3   C2y C    28.9283  -17.4313
            4   C2y C    30.1104  -16.7490
            5   C1x C    30.1104  -15.3839
            6   S2x S    28.9283  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3106  -17.4423
            15  C6a C    28.9283  -18.7961
            16  O6a O    27.7297  -19.4882
            17  O0  O    30.0937  -19.4691 #-
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5606  -12.5184
            20  O7a O    32.4982  -16.7572
            21  C7a C    33.6989  -17.4511
            22  N1a N    34.8805  -16.7695
            23  O7a O    33.6986  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
            29  Z   Na   31.5700  -19.4600 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2


entry: D00914
name: --- - Cefuroxime axetil (JP15/USP) - Ceftin (TN) - CXM-AX
formula: C20H22N4O10S
activity: Antibacterial
remark: Same as: C08107 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        35
            1   C1y C    26.5939  -15.2778
            2   N1y N    26.5939  -16.6737
            3   C2y C    27.8031  -17.3716
            4   C2y C    29.0120  -16.6737
            5   C1x C    29.0120  -15.2778
            6   S2x S    27.8031  -14.5797
            7   C1y C    25.1978  -15.2778
            8   C5x C    25.1978  -16.6737
            9   N1b N    23.9890  -14.5797
            10  C5a C    22.7799  -15.2778
            11  O5a O    22.7799  -16.6737
            12  O5x O    23.9890  -17.3716
            13  C2c C    21.5708  -14.5797
            14  C1b C    30.2394  -17.3828
            15  C7a C    27.8031  -19.8174
            16  O7a O    26.5771  -20.5253
            17  O7a O    28.9950  -20.5058
            18  C8y C    20.3425  -15.2894
            19  O2x O    19.1907  -14.4783
            20  C8x C    18.0588  -15.3234
            21  C8x C    18.5126  -16.6610
            22  C8x C    19.9250  -16.6429
            23  N2b N    21.5707  -13.1624
            24  O2a O    20.3531  -12.4596
            25  C1a C    19.1552  -13.1515
            26  O7a O    31.4656  -16.6754
            27  C7a C    32.6506  -17.3602
            28  N1a N    33.8439  -16.6716
            29  O7a O    32.6502  -18.7633
            30  C1c C    25.3755  -19.8313
            31  O7a O    24.1981  -20.5109
            32  C7a C    23.0019  -19.8199
            33  C1a C    21.8147  -20.5050
            34  C1a C    25.3752  -18.4104
            35  O7a O    23.0021  -18.4103
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 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 1
            18   15  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   23  24 1
            27   24  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   16  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   30  34 1
            37   32  35 2


entry: D00916
name: --- - Loracarbef (USP) - Lorabid (TN) - LCBF
formula: C16H16ClN3O4. H2O
activity: Antibacterial
remark: Same as: C08109 Therapeutic category: 6132
kcf:
ATOM        25
            1   N1y N    28.1934  -19.4311
            2   C1y C    28.1934  -18.0247
            3   C5x C    26.7870  -19.4311
            4   C2y C    29.4073  -20.1373
            5   C1y C    26.7870  -18.0247
            6   C1x C    29.4073  -17.3302
            7   O5x O    25.7891  -20.4232
            8   C2y C    30.6153  -19.4311
            9   C6a C    29.4073  -21.5320
            10  N1b N    25.5790  -17.3361
            11  C1x C    30.6153  -18.0247
            12  X   Cl   31.8234  -20.1373
            13  O6a O    28.1934  -22.2206
            14  O6a O    30.6094  -22.2206
            15  C5a C    24.3653  -18.0364
            16  C1c C    23.1513  -17.3419
            17  O5a O    24.3593  -19.4370
            18  C8y C    21.9433  -18.0422
            19  N1a N    23.1456  -15.9412
            20  C8x C    21.9433  -19.4428
            21  C8x C    20.7296  -17.3419
            22  C8x C    20.7296  -20.1490
            23  C8x C    19.5216  -18.0422
            24  C8x C    19.5216  -19.4428
            25  O0  O    33.7483  -17.6628
BOND        26
            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     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    3   5 1
            25    8  11 1
            26   23  24 2


entry: D00917
name: --- - Cefdinir (JP15/USAN) - Omnicef (TN) - Cefzon (TN) - CFDN
formula: C14H13N5O5S2
activity: Antibacterial
remark: Same as: C08110 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        26
            1   C1y C    29.5336  -15.2417
            2   N1y N    29.5336  -16.6342
            3   C2y C    30.7397  -17.3303
            4   C2y C    31.9456  -16.6342
            5   C1x C    31.9456  -15.2417
            6   S2x S    30.7397  -14.5454
            7   C1y C    28.1410  -15.2417
            8   C5x C    28.1410  -16.6342
            9   N1b N    26.9352  -14.5454
            10  C5a C    25.7290  -15.2417
            11  O5a O    25.7290  -16.6342
            12  O5x O    26.9352  -17.3303
            13  C2c C    24.5230  -14.5454
            14  C2b C    33.1701  -17.3414
            15  C8y C    23.2977  -15.2533
            16  C2a C    34.3810  -16.6426
            17  C8x C    22.1724  -14.4106
            18  S2x S    21.0190  -15.2201
            19  C8y C    21.4323  -16.5672
            20  N5x N    22.8412  -16.5904
            21  N2b N    24.5229  -13.1314
            22  O1b O    23.3080  -12.4300
            23  C6a C    30.7397  -18.7456
            24  O6a O    29.5297  -19.4441
            25  O6a O    31.9621  -19.4513
            26  N1a N    20.5754  -17.7065
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     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25    3  23 1
            26   23  24 2
            27   23  25 1
            28   19  26 1


entry: D00919
name: --- - Cefotaxime sodium (JP15/USP) - Claforan (TN) - CTX
formula: C16H16N5O7S2. Na
activity: Antibacterial
remark: Same as: C08113 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        31
            1   C1y C    28.3340  -15.0961
            2   N1y N    28.3340  -16.4944
            3   C2y C    29.5226  -17.1936
            4   C2y C    30.7112  -16.4944
            5   C1x C    30.7112  -15.0961
            6   S2x S    29.5226  -14.3969
            7   C1y C    26.9357  -15.0961
            8   C5x C    26.9357  -16.4944
            9   N1b N    25.6772  -14.3969
            10  C5a C    24.4886  -15.0961
            11  O5a O    24.4886  -16.4944
            12  O5x O    25.6772  -17.1936
            13  C2c C    23.3000  -14.3969
            14  C1b C    31.9697  -17.1936
            15  C8y C    22.0415  -15.0961
            16  C8x C    20.9928  -14.2570
            17  S2x S    19.8042  -15.0261
            18  C8y C    20.2237  -16.4245
            19  N5x N    21.6220  -16.4245
            20  N2b N    23.3000  -12.9985
            21  O2a O    22.1114  -12.2994
            22  C1a C    20.9228  -12.9286
            23  C6a C    29.5226  -18.5919
            24  O0  O    30.7112  -19.2911 #-
            25  O6a O    28.2641  -19.2911
            26  N1a N    19.3847  -17.5431
            27  O7a O    33.1733  -16.4718
            28  C7a C    34.3929  -17.1492
            29  C1a C    35.5762  -16.4393
            30  O7a O    34.3462  -18.5492
            31  Z   Na   32.1095  -19.2911 #+
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   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   14  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2


entry: D00920
name: --- - Cefpodoxime proxetil (JP15/USP) - Vantin (TN) - CPDX-PR
formula: C21H27N5O9S2
activity: Antibacterial
remark: Same as: C08115 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        37
            1   C1y C    28.0035  -15.2617
            2   N1y N    28.0035  -16.6619
            3   C2y C    29.1937  -17.3621
            4   C2y C    30.3840  -16.6619
            5   C1x C    30.3840  -15.2617
            6   S2x S    29.1937  -14.5615
            7   C1y C    26.6032  -15.2617
            8   C5x C    26.6032  -16.6619
            9   N1b N    25.3429  -14.5615
            10  C5a C    24.1527  -15.2617
            11  O5a O    24.1527  -16.6619
            12  O5x O    25.3429  -17.3621
            13  C2c C    22.9624  -14.5615
            14  C1b C    31.6443  -17.3621
            15  C8y C    21.7021  -15.2617
            16  C8x C    20.6519  -14.4214
            17  S2x S    19.4617  -15.1916
            18  C8y C    19.8818  -16.5919
            19  N5x N    21.2820  -16.5919
            20  N2b N    22.9624  -13.1611
            21  O2a O    21.7721  -12.4610
            22  C1a C    20.5818  -13.0911
            23  C7a C    29.1937  -19.7424
            24  O7a O    30.3840  -20.4426
            25  O7a O    27.9335  -20.4426
            26  N1a N    19.0416  -17.7121
            27  O2a O    32.8428  -16.6436
            28  C1a C    34.0637  -17.3219
            29  C1c C    31.6002  -19.7535
            30  O7a O    32.7785  -20.4468
            31  C1a C    31.5420  -18.3406
            32  C7a C    33.9854  -19.7630
            33  O7a O    35.2071  -20.4821
            34  C1c C    36.4155  -19.7982
            35  O7a O    33.9966  -18.3402
            36  C1a C    37.6154  -20.5048
            37  C1a C    36.4274  -18.4103
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   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   14  27 1
            30   27  28 1
            31   24  29 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 2
            38   34  36 1
            39   34  37 1


entry: D00921
name: --- - Ceftazidime (JP15/USP) - Ceftazidime pentahydrate - Fortaz (TN) - CAZ
formula: C22H22N6O7S2. 5H2O
activity: Antibacterial
remark: Same as: C08116 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        42
            1   C1y C    28.3245  -16.6307
            2   N1y N    28.3245  -18.0286
            3   C2y C    29.5125  -18.7276
            4   C2y C    30.7009  -18.0286
            5   C1x C    30.7009  -16.6307
            6   S2x S    29.5125  -15.9317
            7   C1y C    26.9264  -16.6307
            8   C5x C    26.9264  -18.0286
            9   N1b N    25.6683  -15.9317
            10  C5a C    24.4802  -16.6307
            11  O5a O    24.4802  -18.0286
            12  O5x O    25.6683  -18.7276
            13  C2c C    23.2919  -15.9317
            14  C1b C    31.9590  -18.7276
            15  C8y C    22.0337  -16.6307
            16  C8x C    20.9853  -15.7919
            17  S2x S    19.7970  -16.5607
            18  C8y C    20.2164  -17.9587
            19  N5x N    21.6143  -17.9587
            20  N2b N    23.2919  -14.5337
            21  O2a O    22.1036  -13.8348
            22  C6a C    29.5125  -20.1255
            23  O0  O    30.7009  -20.8246 #-
            24  O6a O    28.2545  -20.8246
            25  N1a N    19.3777  -19.0770
            26  N5y N    33.1569  -18.0095 #+
            27  C8x C    34.3716  -18.7107
            28  C8x C    35.5863  -18.0095
            29  C8x C    35.5863  -16.6068
            30  C8x C    34.3716  -15.9056
            31  C8x C    33.1569  -16.6068
            32  C1d C    22.1036  -12.4351
            33  C1a C    22.1037  -11.0584
            34  C6a C    20.7161  -12.4352
            35  C1a C    23.5151  -12.4349
            36  O6a O    20.0063  -13.6646
            37  O6a O    20.0276  -11.2432
            38  O0  O    23.3054  -20.2266
            39  O0  O    23.3054  -20.2266
            40  O0  O    23.3054  -20.2266
            41  O0  O    23.3054  -20.2266
            42  O0  O    23.3054  -20.2266
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 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   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   18  25 1
            28   14  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   21  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2


entry: D00922
name: --- - Ceftibuten (USAN)
formula: C15H14N4O6S2
activity: Antibacterial
remark: Same as: C08117 Therapeutic category: 6129
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        27
            1   C1y C    30.3378  -16.2033
            2   N1y N    30.3378  -17.5941
            3   C2y C    31.5424  -18.2894
            4   C2x C    32.7469  -17.5941
            5   C1x C    32.7469  -16.2033
            6   S2x S    31.5424  -15.5077
            7   C1y C    28.9469  -16.2033
            8   C5x C    28.9469  -17.5941
            9   N1b N    27.7425  -15.5077
            10  C5a C    26.5378  -16.2033
            11  O5a O    26.5378  -17.5941
            12  O5x O    27.7425  -18.2894
            13  C2c C    25.3332  -15.5077
            14  C8y C    24.1094  -16.2148
            15  C8x C    22.9854  -15.3731
            16  S2x S    21.8334  -16.1817
            17  C8y C    22.2462  -17.5271
            18  N5x N    23.6534  -17.4803
            19  C2b C    25.3331  -14.0955
            20  C1b C    24.1197  -13.3950
            21  C6a C    31.5424  -19.7030
            22  O6a O    30.3339  -20.4006
            23  O6a O    32.7634  -20.4078
            24  N1a N    21.3904  -18.6651
            25  C6a C    24.1197  -11.9957
            26  O6a O    25.3590  -11.2805
            27  O6a O    22.9088  -11.2963
BOND        29
            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   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22   19  20 1
            23    3  21 1
            24   21  22 2
            25   21  23 1
            26   17  24 1
            27   20  25 1
            28   25  26 2
            29   25  27 1


entry: D00923
name: --- - Ceftizoxime sodium (JP15/USP) - Cefizox (TN) - Epocelin (TN) - CZX
formula: C13H12N5O5S2. Na
activity: Antibacterial
remark: Same as: C08118 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        26
            1   C1y C    26.9143  -15.2425
            2   N1y N    26.9143  -16.6346
            3   C2y C    28.1201  -17.3306
            4   C2x C    29.3257  -16.6346
            5   C1x C    29.3257  -15.2425
            6   S2x S    28.1201  -14.5464
            7   C1y C    25.5220  -15.2425
            8   C5x C    25.5220  -16.6346
            9   N1b N    24.3166  -14.5464
            10  C5a C    23.1108  -15.2425
            11  O5a O    23.1108  -16.6346
            12  O5x O    24.3166  -17.3306
            13  C2c C    21.9051  -14.5464
            14  C8y C    20.6802  -15.2540
            15  C8x C    19.5473  -14.4218
            16  S2x S    18.4010  -15.2406
            17  C8y C    18.8255  -16.6537
            18  N5x N    20.2340  -16.6652
            19  N2b N    21.9050  -13.1328
            20  O2a O    20.6905  -12.4317
            21  C6a C    28.1201  -18.7396
            22  O0  O    29.3364  -19.4418 #-
            23  O6a O    26.9054  -19.4410
            24  N1a N    18.0201  -17.7845
            25  C1a C    19.4896  -13.1255
            26  Z   Na   30.8001  -19.3901 #+
BOND        27
            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   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22   19  20 1
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   17  24 1
            27   20  25 1


entry: D00924
name: --- - Ceftriaxone sodium (JP15/USP) - Rocephin (TN) - CTRX
formula: (C18H16N8O7S3. 2Na)2. 7H2O
activity: Antibacterial
remark: Same as: C08119 Therapeutic category: 6132 7290
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        83
            1   C1y C    24.9187  -14.6995
            2   N1y N    24.9187  -16.0294
            3   C2y C    26.1785  -16.7293
            4   C2y C    27.3684  -16.0294
            5   C1x C    27.3684  -14.6995
            6   S2x S    26.1785  -13.9995
            7   C1y C    23.5188  -14.6995
            8   C5x C    23.5188  -16.0294
            9   N1b N    22.3289  -13.9995
            10  C5a C    21.1390  -14.6995
            11  O5a O    21.1390  -16.0294
            12  O5x O    22.3289  -16.7293
            13  C2c C    19.9491  -13.9995
            14  C1b C    28.5583  -16.7993
            15  C8y C    18.6892  -14.6995
            16  C8x C    17.5693  -13.8596
            17  S2x S    16.4494  -14.6995
            18  C8y C    16.8694  -16.0993
            19  N5x N    18.2693  -16.0993
            20  N2b N    19.9491  -12.5297
            21  O2a O    18.6892  -11.8297
            22  C6a C    26.1785  -18.1292
            23  O0  O    27.3684  -18.8991 #-
            24  O6a O    24.9187  -18.8291
            25  S2a S    29.7482  -16.0993
            26  C8y C    30.9381  -16.7993
            27  N1a N    16.0295  -17.2192
            28  C1a C    17.4993  -12.5297
            29  N5x N    30.9381  -18.1992
            30  C8y C    32.1280  -18.8991
            31  C8y C    33.3879  -18.1992
            32  N5x N    33.3879  -16.7993 #-
            33  N4y N    32.1280  -16.0993
            34  O5x O    32.1280  -20.2990
            35  O5x O    34.5778  -18.8991
            36  C1a C    32.1280  -14.6995
            37  Z   Na   28.8383  -18.8291 #+
            38  Z   Na   34.7177  -16.7993 #+
            39  O0  O    38.8474  -16.5893
            40  C1y C    24.9187  -14.6995
            41  N1y N    24.9187  -16.0294
            42  C2y C    26.1785  -16.7293
            43  C2y C    27.3684  -16.0294
            44  C1x C    27.3684  -14.6995
            45  S2x S    26.1785  -13.9995
            46  C1b C    28.5583  -16.7993
            47  S2a S    29.7482  -16.0993
            48  C8y C    30.9381  -16.7993
            49  N5x N    30.9381  -18.1992
            50  C8y C    32.1280  -18.8991
            51  C8y C    33.3879  -18.1992
            52  N5x N    33.3879  -16.7993 #-
            53  N4y N    32.1280  -16.0993
            54  C1a C    32.1280  -14.6995
            55  O5x O    34.5778  -18.8991
            56  O5x O    32.1280  -20.2990
            57  C6a C    26.1785  -18.1292
            58  O0  O    27.3684  -18.8991 #-
            59  O6a O    24.9187  -18.8291
            60  C5x C    23.5188  -16.0294
            61  C1y C    23.5188  -14.6995
            62  N1b N    22.3289  -13.9995
            63  C5a C    21.1390  -14.6995
            64  O5a O    21.1390  -16.0294
            65  C2c C    19.9491  -13.9995
            66  C8y C    18.6892  -14.6995
            67  C8x C    17.5693  -13.8596
            68  S2x S    16.4494  -14.6995
            69  C8y C    16.8694  -16.0993
            70  N5x N    18.2693  -16.0993
            71  N1a N    16.0295  -17.2192
            72  N2b N    19.9491  -12.5297
            73  O2a O    18.6892  -11.8297
            74  C1a C    17.4993  -12.5297
            75  O5x O    22.3289  -16.7293
            76  Z   Na   28.8383  -18.8291 #+
            77  Z   Na   34.7177  -16.7993 #+
            78  O0  O    38.8474  -16.5893
            79  O0  O    38.8474  -16.5893
            80  O0  O    38.8474  -16.5893
            81  O0  O    38.8474  -16.5893
            82  O0  O    38.8474  -16.5893
            83  O0  O    38.8474  -16.5893
BOND        78
            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   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   14  25 1
            28   25  26 1
            29   18  27 1
            30   21  28 1
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   26  33 1
            37   30  34 2
            38   31  35 2
            39   33  36 1
            40   40  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 1
            45   40  45 1
            46   40  61 1
            47   61  60 1
            48   41  60 1
            49   61  62 1 #Up
            50   62  63 1
            51   63  64 2
            52   60  75 2
            53   63  65 1
            54   43  46 1
            55   65  66 1
            56   66  67 2
            57   67  68 1
            58   68  69 1
            59   69  70 2
            60   66  70 1
            61   65  72 2
            62   72  73 1
            63   42  57 1
            64   57  58 1
            65   57  59 2
            66   46  47 1
            67   47  48 1
            68   69  71 1
            69   73  74 1
            70   48  49 2
            71   49  50 1
            72   50  51 1
            73   51  52 1
            74   52  53 1
            75   48  53 1
            76   50  56 2
            77   51  55 2
            78   53  54 1


entry: D00925
name: --- - Fosfomycin tromethamine (USAN) - Monurol (TN)
formula: C3H7O4P. C4H11NO3
activity: Antibacterial
remark: Therapeutic category: 6135
kcf:
ATOM        16
            1   C1y C    24.4300  -17.6400
            2   C1y C    25.7600  -17.6400
            3   O2x O    25.0600  -16.4500
            4   P1b P    23.2400  -18.4100
            5   C1a C    26.9500  -18.4100
            6   O3b O    21.9800  -19.1100
            7   O1c O    22.5400  -17.1500
            8   O1c O    23.9400  -19.6000
            9   C1d C    32.6782  -18.3810
            10  C1b C    31.5325  -17.7204
            11  C1b C    32.6782  -19.7313
            12  C1b C    33.8240  -17.7379
            13  N1a N    32.7193  -16.5512
            14  O1a O    30.3867  -18.3810
            15  O1a O    33.8240  -20.3919
            16  O1a O    34.9873  -18.3985
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1
            9     9  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1


entry: D00926
name: --- - Vancomycin hydrochloride (JP15/USP) - Vancoled (TN)
formula: C66H75Cl2N9O24. HCl
activity: Antibacterial
remark: Same as: C08121 Therapeutic category: 6113
kcf:
ATOM        102
            1   X   Cl   37.8129  -19.4491
            2   C1y C    27.0529  -25.5379
            3   C1x C    26.9922  -24.1952
            4   O2x O    28.2055  -26.2062
            5   C1z C    28.2239  -23.5431
            6   C1y C    29.3673  -25.5540
            7   C1y C    29.3765  -24.2113
            8   C1a C    27.2958  -22.4566
            9   N1a N    29.1874  -22.4697
            10  C1a C    30.5274  -26.2223
            11  O1a O    30.5458  -23.5593
            12  C8y C    24.8295  -21.2643
            13  C8y C    25.9865  -20.5967
            14  C8y C    23.6720  -20.6040
            15  O2a O    24.8378  -22.5997
            16  C8x C    25.9792  -19.2540
            17  O2x O    27.1364  -21.2570
            18  C8x C    23.6647  -19.2688
            19  O2x O    22.5075  -21.2570
            20  C1y C    23.6773  -24.3652
            21  C8y C    24.8146  -18.5865
            22  C8y C    28.3011  -20.5893
            23  C8y C    21.3427  -20.5967
            24  C1y C    23.6773  -25.7078
            25  O2x O    22.5128  -23.6977
            26  C1y C    24.7773  -16.4708
            27  C8y C    28.3011  -19.2540
            28  C8x C    29.4584  -21.2495
            29  C8y C    20.1856  -21.2570
            30  C8x C    21.3353  -19.2540
            31  C1y C    22.5275  -26.3905
            32  C1y C    21.3481  -24.3801
            33  C5x C    25.9272  -15.7957
            34  N1x N    23.6277  -15.8030
            35  C8x C    29.4584  -18.5789
            36  X   Cl   27.1364  -18.5716
            37  C8x C    30.6082  -20.5893
            38  C8x C    19.0281  -20.6040
            39  X   Cl   20.1780  -22.5924
            40  C8x C    20.1707  -18.5865
            41  C1y C    21.3553  -25.7302
            42  O1a O    22.5201  -27.7183
            43  N1x N    27.0919  -16.4708
            44  O5x O    25.9199  -14.4604
            45  C5x C    22.4702  -16.4781
            46  C8y C    30.6082  -19.2540
            47  C8y C    19.0209  -19.2688
            48  O1a O    20.1906  -26.3830
            49  C1y C    28.3117  -15.7957
            50  C1y C    21.3131  -15.8106
            51  O5x O    22.4630  -17.8135
            52  C1y C    31.7581  -18.5716
            53  C1y C    17.8561  -18.5865
            54  C8y C    28.2491  -14.4604
            55  C5x C    29.3990  -16.4632
            56  N1x N    20.1558  -16.4857
            57  C1y C    31.7506  -16.4708
            58  O1a O    32.9153  -19.2467
            59  C1y C    17.8487  -16.4930
            60  O1a O    16.6915  -19.2540
            61  C8x C    29.4065  -13.7927
            62  C8x C    27.0846  -13.7927
            63  N1x N    30.5561  -15.7882
            64  C5x C    19.0060  -15.8179
            65  C5x C    32.9080  -15.7957
            66  N1b N    16.6841  -15.8254
            67  C8y C    29.4065  -12.4500
            68  C8x C    27.0846  -12.4573
            69  O5x O    19.0684  -14.4826
            70  N1x N    32.9005  -14.4604
            71  O5x O    34.0651  -16.4708
            72  C5a C    15.5268  -16.4857
            73  C8y C    30.5710  -11.7971
            74  C8y C    28.2417  -11.7822
            75  C1y C    31.7357  -13.7927
            76  C1c C    14.3695  -15.8179
            77  O5a O    15.5194  -17.8208
            78  C8y C    31.7284  -12.4573
            79  C8y C    30.5637  -10.4545
            80  C6a C    33.9762  -12.5094
            81  C1b C    14.3622  -14.4826
            82  N1b N    13.2048  -16.4781
            83  C8x C    32.8856  -11.7822
            84  C8x C    31.7136   -9.7794
            85  O1a O    29.3990   -9.7794
            86  C8y C    32.8783  -10.4396
            87  O1a O    34.0280   -9.7573
            88  O5x O    29.4024  -17.8301
            89  O1a O    28.2364  -10.3870
            90  O6a O    35.1666  -13.2022
            91  O6a O    33.9807  -11.1452
            92  C1a C    13.2019  -17.8300
            93  C1c C    13.1764  -13.8076
            94  C1a C    11.9588  -14.5202
            95  C1a C    13.1678  -12.4546
            96  C1b C    21.3094  -13.6264
            97  C5a C    22.4837  -12.9440
            98  N1a N    23.6566  -13.6169
            99  O5a O    22.4800  -11.5589
            100 C1b C    20.1544  -23.7003
            101 O1a O    18.9916  -24.3809
            102 O2a O    25.2951  -26.3936
BOND        110
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 1 #Up
            7     5   9 1 #Down
            8     6  10 1 #Down
            9     7  11 1 #Down
            10    6   7 1
            11   12  13 1
            12   12  14 2
            13   12  15 1
            14   13  16 2
            15   13  17 1
            16   14  18 1
            17   14  19 1
            18   20  15 1 #Up
            19   16  21 1
            20   17  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 1
            25   22  27 1
            26   22  28 2
            27   23  29 1
            28   23  30 2
            29   24  31 1
            30   25  32 1
            31   26  33 1
            32   26  34 1 #Up
            33   27  35 2
            34   27  36 1
            35   28  37 1
            36   29  38 2
            37   29  39 1
            38   30  40 1
            39   31  41 1
            40   31  42 1 #Up
            41   33  43 1
            42   33  44 2
            43   34  45 1
            44   35  46 1
            45   38  47 1
            46   41  48 1 #Down
            47   43  49 1
            48   45  50 1
            49   45  51 2
            50   46  52 1
            51   47  53 1
            52   49  54 1
            53   49  55 1 #Down
            54   50  56 1
            55   52  57 1
            56   52  58 1 #Down
            57   53  59 1
            58   53  60 1 #Up
            59   54  61 1
            60   54  62 2
            61   55  63 1
            62   56  64 1
            63   57  65 1
            64   59  66 1 #Up
            65   61  67 2
            66   62  68 1
            67   64  69 2
            68   65  70 1
            69   65  71 2
            70   66  72 1
            71   67  73 1
            72   67  74 1
            73   70  75 1
            74   72  76 1
            75   72  77 2
            76   73  78 2
            77   73  79 1
            78   75  80 1 #Up
            79   76  81 1
            80   76  82 1 #Down
            81   78  83 1
            82   79  84 2
            83   79  85 1
            84   83  86 2
            85   86  87 1
            86   18  21 2
            87   32  41 1
            88   37  46 2
            89   40  47 2
            90   57  63 1 #Down
            91   59  64 1 #Down
            92   68  74 2
            93   75  78 1
            94   84  86 1
            95   55  88 2
            96   74  89 1
            97   80  90 1
            98   80  91 2
            99   82  92 1
            100  81  93 1
            101  93  94 1
            102  93  95 1
            103  50  96 1 #Up
            104  96  97 1
            105  97  98 1
            106  97  99 2
            107  32 100 1 #Up
            108 100 101 1
            109  24 102 1 #Down
            110   2 102 1 #Up


entry: D00927
name: --- - Bacampicillin hydrochloride (JP15/USP) - Spectrobid (TN)
formula: C21H27N3O7S. HCl
activity: Antibacterial
remark: Same as: C08123 Therapeutic category: 6131
comment: semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        33
            1   C1y C    12.6449  -17.5259
            2   C5x C    12.6449  -18.9303
            3   N1y N    14.0493  -18.9303
            4   C1y C    14.0493  -17.5259
            5   C1y C    15.3834  -19.3515
            6   C1z C    16.2259  -18.2280
            7   S2x S    15.3834  -17.1045
            8   C1a C    17.2091  -19.2111
            9   C1a C    17.2091  -17.2449
            10  C7a C    15.8749  -20.6856
            11  O7a O    17.2792  -20.6856
            12  O7a O    15.0322  -21.8090
            13  N1b N    11.4512  -16.8237
            14  C5a C    10.2575  -17.5259
            15  O5x O    11.4512  -19.6324
            16  O5a O    10.2575  -18.9303
            17  C1c C     9.0384  -16.8286
            18  C8y C     7.8464  -17.5236
            19  N1a N     9.0384  -15.4278
            20  C8x C     6.6332  -16.8232
            21  C8x C     5.4201  -17.5236
            22  C8x C     5.4201  -18.9244
            23  C8x C     6.6332  -19.6248
            24  C8x C     7.8464  -18.9244
            25  C1c C    17.9969  -21.9284
            26  O7a O    19.3899  -21.9281
            27  C1a C    17.3033  -23.1300
            28  C7a C    20.0975  -20.7019
            29  O7a O    21.4899  -20.7018
            30  O7a O    19.4032  -19.5000
            31  C1b C    22.1819  -19.5029
            32  C1a C    23.5897  -19.5027
            33  X   Cl   21.7700  -17.3600
BOND        34
            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   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1


entry: D00928
name: --- - Nafcillin sodium (USP) - Nafcillin sodium monohydrate - Unipen (TN)
formula: C21H21N2O5S. Na. H2O
activity: Antibacterial
remark: Therapeutic category: 6111
comment: penicillinase-resistant penicillin
kcf:
ATOM        31
            1   N1y N    19.9893  -14.4539
            2   C1y C    19.9893  -13.0490
            3   C1y C    21.3184  -14.9027
            4   C5x C    18.5903  -14.4539
            5   C1y C    18.5903  -13.0490
            6   S2x S    21.3301  -12.6235
            7   C1z C    22.1461  -13.7603
            8   C6a C    21.2834  -16.0977
            9   O5x O    17.5934  -15.4508
            10  N1b N    17.5934  -12.0638
            11  C1a C    23.1954  -14.6755
            12  C1a C    23.2654  -12.9091
            13  O6a O    22.4085  -16.8732
            14  O0  O    20.2750  -17.0830 #-
            15  C5a C    16.2409  -12.4252
            16  C8y C    15.2499  -11.4343
            17  O5a O    15.8795  -13.7777
            18  C8y C    13.8975  -11.7957
            19  C8y C    15.6173  -10.0818
            20  C8y C    12.8482  -10.8804
            21  C8x C    13.6353  -13.1714
            22  C8x C    14.6263   -9.0908
            23  O2a O    16.9697   -9.7263
            24  C8x C    13.2739   -9.4580
            25  C8x C    11.5191  -11.3293
            26  C8x C    12.3003  -13.6262
            27  C1b C    17.3369   -8.3739
            28  C8x C    11.2453  -12.7050
            29  C1a C    18.6893   -8.0182
            30  Z   Na   25.1017  -17.6425 #+
            31  O0  O    25.8533  -16.0533
BOND        32
            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 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   25  28 2
            28   27  29 1
            29    4   5 1
            30    6   7 1
            31   22  24 2
            32   26  28 1


entry: D00929
name: --- - Oxacillin sodium (JAN/USP) - Bactocill (TN)
formula: C19H18N3O5S. Na. H2O
activity: Antibacterial
remark: Therapeutic category: 6111
comment: penicillinase-resistant penicillin Component of Viccillin S (TN)
kcf:
ATOM        30
            1   C1y C    27.5667  -14.8899
            2   C5x C    27.5667  -16.2792
            3   N1y N    28.9560  -16.2792
            4   C1y C    28.9560  -14.8899
            5   C1y C    30.2759  -16.6960
            6   C1z C    31.1096  -15.5845
            7   S2x S    30.2759  -14.4731
            8   C1a C    32.0821  -16.5571
            9   C1a C    32.0821  -14.6120
            10  C6a C    30.7622  -18.0854
            11  O0  O    32.1515  -18.0854 #-
            12  O6a O    29.9286  -19.1969
            13  N1b N    26.3858  -14.1952
            14  C5a C    25.2048  -14.8899
            15  O5x O    26.3858  -16.9739
            16  O5a O    25.2048  -16.2792
            17  C8y C    23.9544  -14.1952
            18  C8y C    23.9544  -12.8059
            19  O2x O    22.6330  -12.3765
            20  N5x N    21.8164  -13.5005
            21  C8y C    22.6330  -14.6246
            22  C1a C    25.0784  -11.9892
            23  C8y C    22.6330  -16.0504
            24  C8x C    21.3820  -16.7729
            25  C8x C    21.3822  -18.1987
            26  C8x C    22.6171  -18.9114
            27  C8x C    23.8680  -18.1889
            28  C8x C    23.8678  -16.7631
            29  Z   Na   33.7493  -18.1548 #+
            30  O0  O    34.0271  -19.9610
BOND        31
            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


entry: D00930
name: --- - Paricalcitol (USAN) - Zemplar (TN)
formula: C27H44O3
activity: Treatment of osteodystrophy [for the reduction of parathyroid hormone levels]
remark: Same as: C08127 Therapeutic category: 3112
kcf:
ATOM        30
            1   C1y C    24.5933  -20.5610
            2   C1z C    24.5640  -19.1920
            3   C2y C    23.4164  -21.2485
            4   C1x C    26.9643  -20.5844
            5   C1y C    25.7409  -18.4870
            6   C1x C    23.3930  -18.5162
            7   C1a C    24.5524  -17.8171
            8   C1x C    22.2220  -20.5786
            9   C2b C    23.4223  -22.6234
            10  C1x C    26.9352  -19.1454
            11  C1c C    25.7467  -17.1180
            12  C1x C    22.2104  -19.2094
            13  C2b C    22.2337  -23.3109
            14  C2b C    26.9293  -16.4246
            15  C1a C    24.5466  -16.4246
            16  C2y C    21.0453  -22.6351
            17  C2b C    28.1236  -17.1180
            18  C1x C    21.0394  -21.2602
            19  C1x C    19.8568  -23.3168
            20  C1c C    29.3063  -16.4246
            21  C1y C    19.8568  -20.5727
            22  C1y C    18.6684  -22.6351
            23  C1d C    30.4948  -17.1180
            24  C1x C    18.6684  -21.2602
            25  O1a O    19.8451  -19.1978
            26  O1a O    17.4798  -23.3168
            27  C1a C    31.6775  -16.4246
            28  C1a C    30.4889  -18.4870
            29  O1a O    31.6775  -17.8055
            30  C1a C    29.3052  -15.0502
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 2
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   23  29 1
            29    5  10 1
            30    8  12 1
            31   22  24 1
            32   20  30 1 #Down


entry: D00931
name: --- - Calcium acetate (USP) - Phoslo (TN)
formula: (C2H3O2)2. Ca
activity: Pharmaceutic aid [buffering agent]
remark: Therapeutic category: 3259
kcf:
ATOM        9
            1   C6a C    23.3170  -13.3346
            2   C1a C    22.1065  -14.0387
            3   O6a O    23.3111  -11.9321
            4   O0  O    24.5272  -14.0387 #-
            5   Z   Ca   27.5429  -13.1261 #2+
            6   C6a C    23.3170  -13.3346
            7   C1a C    22.1065  -14.0387
            8   O6a O    23.3111  -11.9321
            9   O0  O    24.5272  -14.0387 #-
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     6   7 1
            5     6   8 2
            6     6   9 1


entry: D00932
formula: CO3. Ca
activity: Antacid
remark: Same as: C08129 Therapeutic category: 2190 2344
name:
--- 
- Precipitated calcium carbonate (JP15)
- Calcium carbonate, precipitated (JAN)
- Calcium carbonate (USP)
- Cal-sup (TN)

kcf:
ATOM        5
            1   C6a C    15.2438  -14.4029
            2   O6a O    15.2438  -13.0054
            3   O0  O    14.0268  -15.1016 #-
            4   O0  O    16.4492  -15.1133 #-
            5   Z   Ca   18.8366  -15.5326 #2+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: D00933
name: --- - Calcium citrate (USP) - Calcium citrate tetrahydrate - Citracal (TN)
formula: (C6H5O7)2. 4H2O. 3Ca
activity: Supplement [calcium]
remark: Therapeutic category: 3219
kcf:
ATOM        33
            1   C1d C    12.3042  -14.3424
            2   C1b C    11.0908  -15.0423
            3   C1b C    13.5174  -15.0366
            4   C6a C    12.9982  -13.1292
            5   O1a O    11.5985  -13.1234
            6   C6a C     9.8836  -14.3483
            7   C6a C    13.5174  -16.4306
            8   O6a O    14.3982  -13.1292
            9   O0  O    12.2866  -11.9101 #-
            10  O6a O     9.8776  -12.9483
            11  O0  O     8.6761  -15.0483 #-
            12  O6a O    12.2983  -17.1248
            13  O0  O    14.7248  -17.1365 #-
            14  Z   Ca   18.5462  -14.9495 #2+
            15  O0  O    23.6989  -14.8065
            16  C1d C    12.3042  -14.3424
            17  C1b C    11.0908  -15.0423
            18  C6a C     9.8836  -14.3483
            19  O6a O     9.8776  -12.9483
            20  O0  O     8.6761  -15.0483 #-
            21  C1b C    13.5174  -15.0366
            22  C6a C    13.5174  -16.4306
            23  O6a O    12.2983  -17.1248
            24  O0  O    14.7248  -17.1365 #-
            25  C6a C    12.9982  -13.1292
            26  O6a O    14.3982  -13.1292
            27  O0  O    12.2866  -11.9101 #-
            28  O1a O    11.5985  -13.1234
            29  Z   Ca   18.5462  -14.9495 #2+
            30  Z   Ca   18.5462  -14.9495 #2+
            31  O0  O    23.6989  -14.8065
            32  O0  O    23.6989  -14.8065
            33  O0  O    23.6989  -14.8065
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   16  17 1
            14   16  21 1
            15   16  25 1
            16   16  28 1
            17   17  18 1
            18   21  22 1
            19   25  26 2
            20   25  27 1
            21   18  19 2
            22   18  20 1
            23   22  23 2
            24   22  24 1


entry: D00934
name: --- - Calcium gluceptate (USP) - Calcium gluceptate (TN)
formula: (C7H13O8)2. Ca
activity: Replenisher [calcium]
remark: Therapeutic category: 3219
kcf:
ATOM        31
            1   C1c C    25.0694  -15.4638
            2   C1c C    23.8051  -14.7614
            3   C1c C    26.2634  -14.7614
            4   O1a O    25.0694  -16.8685
            5   C1c C    22.6111  -15.4638
            6   O1a O    23.8754  -13.3567
            7   C1c C    27.5276  -15.4638
            8   O1a O    26.2634  -13.3567
            9   C6a C    21.4171  -14.7614
            10  O1a O    22.6111  -16.8685
            11  C1b C    28.7217  -14.7614
            12  O1a O    27.5276  -16.8685
            13  O6a O    21.4171  -13.3567
            14  O0  O    20.2231  -15.4638 #-
            15  O1a O    29.9157  -15.3935
            16  Z   Ca   17.0624  -15.3233 #2+
            17  C1c C    25.0694  -15.4638
            18  C1c C    23.8051  -14.7614
            19  C1c C    22.6111  -15.4638
            20  C6a C    21.4171  -14.7614
            21  O6a O    21.4171  -13.3567
            22  O0  O    20.2231  -15.4638 #-
            23  O1a O    22.6111  -16.8685
            24  O1a O    23.8754  -13.3567
            25  C1c C    26.2634  -14.7614
            26  C1c C    27.5276  -15.4638
            27  C1b C    28.7217  -14.7614
            28  O1a O    29.9157  -15.3935
            29  O1a O    27.5276  -16.8685
            30  O1a O    26.2634  -13.3567
            31  O1a O    25.0694  -16.8685
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 2
            13    9  14 1
            14   11  15 1
            15   17  18 1
            16   17  25 1
            17   17  31 1 #Down
            18   18  19 1
            19   18  24 1 #Down
            20   25  26 1
            21   25  30 1 #Down
            22   19  20 1
            23   19  23 1
            24   26  27 1
            25   26  29 1 #Up
            26   20  21 2
            27   20  22 1
            28   27  28 1


entry: D00935
name: --- - Calcium gluconate (USP)
formula: (C6H11O7)2. Ca
activity: Replenisher [calcium]
remark: Therapeutic category: 3213
kcf:
ATOM        27
            1   C1c C    14.6300   -6.0900
            2   C1c C    13.3700   -5.3900
            3   C1c C    15.8200   -5.3900
            4   O1a O    14.6300   -7.4900
            5   C1c C    12.1800   -6.0900
            6   O1a O    13.4400   -3.9900
            7   C1b C    17.0800   -6.0900
            8   O1a O    15.8200   -3.9900
            9   C6a C    10.9900   -5.3900
            10  O1a O    12.1800   -7.4900
            11  O1a O    18.2700   -5.3900
            12  O6a O    10.9900   -3.9900
            13  O0  O     9.8000   -6.0900 #-
            14  Z   Ca    6.4400   -5.9500 #2+
            15  C1c C    14.6300   -6.0900
            16  C1c C    13.3700   -5.3900
            17  C1c C    12.1800   -6.0900
            18  C6a C    10.9900   -5.3900
            19  O6a O    10.9900   -3.9900
            20  O0  O     9.8000   -6.0900 #-
            21  O1a O    12.1800   -7.4900
            22  O1a O    13.4400   -3.9900
            23  C1c C    15.8200   -5.3900
            24  C1b C    17.0800   -6.0900
            25  O1a O    18.2700   -5.3900
            26  O1a O    15.8200   -3.9900
            27  O1a O    14.6300   -7.4900
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 2
            12    9  13 1
            13   15  16 1
            14   15  23 1
            15   15  27 1 #Up
            16   16  17 1
            17   16  22 1 #Up
            18   23  24 1
            19   23  26 1 #Down
            20   17  18 1
            21   17  21 1 #Up
            22   24  25 1
            23   18  19 2
            24   18  20 1


entry: D00936
name: --- - Calcium lactate (USP) - Prequist powder (TN)
formula: (C3H5O3)2. xH2O. Ca
activity: Replenisher [calcium]
remark: Therapeutic category: 3211
comment: x=5 [DR:D02254]
kcf:
ATOM        14
            1   O0  O    32.0250  -17.8958
            2   C1c C    21.8295  -18.1689
            3   C6a C    23.0380  -17.4801
            4   C1a C    21.8235  -19.5760
            5   O1a O    20.6152  -17.4742
            6   O6a O    23.0321  -16.0790
            7   O0  O    24.2523  -18.1806 #-
            8   Z   Ca   27.1882  -18.0230 #2+
            9   C1c C    21.8295  -18.1689
            10  C6a C    23.0380  -17.4801
            11  O6a O    23.0321  -16.0790
            12  O0  O    24.2523  -18.1806 #-
            13  C1a C    21.8235  -19.5760
            14  O1a O    20.6152  -17.4742
BOND        10
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     9  10 1
            7     9  13 1
            8     9  14 1
            9    10  11 2
            10   10  12 1


entry: D00937
formula: HPO4. 2H2O. Ca
remark: Same as: C08135 Therapeutic category: 3219
name:
--- 
- Dibasic calcium phosphate (JP15)
- Calcium phosphate, dibasic, dihydrate
- Dibasic calcium phosphate (TN)

kcf:
ATOM        8
            1   P1b P    23.7300  -15.4700
            2   O3b O    23.7300  -14.0700
            3   O0  O    23.7300  -16.8700 #-
            4   O0  O    25.1766  -15.4700 #-
            5   O1c O    22.3766  -15.4700
            6   Z   Ca   27.3700  -15.5400 #2+
            7   O0  O    32.3400  -15.5400
            8   O0  O    32.3400  -15.5400
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D00939
name: --- - Alendronate sodium hydrate (JAN) - Alendronate sodium (USAN) - Fosamax (TN)
formula: C4H12NO7P2. 3H2O. Na
activity: Bone resorption inhibitor
remark: Therapeutic category: 3999
kcf:
ATOM        18
            1   C1d C    25.3198  -19.2271
            2   P1b P    24.0359  -19.2213
            3   P1b P    26.5336  -19.2330
            4   C1b C    25.3198  -21.1822
            5   O1a O    25.3198  -17.7389
            6   O1c O    22.7460  -19.2213
            7   O1c O    24.0359  -20.5577
            8   O3b O    24.0359  -17.6631
            9   O1c O    26.5336  -20.6511
            10  O0  O    27.7534  -19.2388 #-
            11  O3b O    26.5396  -17.8089
            12  C1b C    24.1584  -21.8535
            13  C1b C    24.1584  -23.1899
            14  N1a N    23.0087  -23.8611
            15  O0  O    30.5025  -23.1567
            16  Z   Na   29.6772  -19.3466 #+
            17  O0  O    30.5025  -23.1567
            18  O0  O    30.5025  -23.1567
BOND        13
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     2   7 1
            6     2   8 2
            7     3   9 1
            8     3  10 1
            9     3  11 2
            10    4  12 1
            11   12  13 1
            12   13  14 1
            13    1   2 1


entry: D00940
name: --- - Gallium nitrate (USAN) - Ganite (TN)
formula: 9H2O. 3NO3. Ga
activity: Regulator [calcium]
remark: Therapeutic category: 3999
kcf:
ATOM        22
            1   N2b N    20.8141  -16.7304 #+
            2   O3a O    20.8084  -15.3768
            3   O0  O    22.1225  -17.0816 #-
            4   O0  O    19.3644  -17.0816 #-
            5   Z   Ga   15.7707  -16.3460 #3+
            6   O0  O    27.0196  -16.3097
            7   N2b N    20.8141  -16.7304 #+
            8   O3a O    20.8084  -15.3768
            9   O0  O    22.1225  -17.0816 #-
            10  O0  O    19.3644  -17.0816 #-
            11  N2b N    20.8141  -16.7304 #+
            12  O3a O    20.8084  -15.3768
            13  O0  O    22.1225  -17.0816 #-
            14  O0  O    19.3644  -17.0816 #-
            15  O0  O    27.0196  -16.3097
            16  O0  O    27.0196  -16.3097
            17  O0  O    27.0196  -16.3097
            18  O0  O    27.0196  -16.3097
            19  O0  O    27.0196  -16.3097
            20  O0  O    27.0196  -16.3097
            21  O0  O    27.0196  -16.3097
            22  O0  O    27.0196  -16.3097
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     7   8 2
            5     7   9 1
            6     7  10 1
            7    11  12 2
            8    11  13 1
            9    11  14 1


entry: D00941
name: --- - Pamidronate disodium (JAN/USAN) - Aredia (TN)
formula: C3H9NO7P2. 5H2O. 2Na
activity: Bone resorption inhibitor
remark: Therapeutic category: 3999
kcf:
ATOM        20
            1   C1d C    23.0724  -20.6980
            2   P1b P    21.5465  -20.6980
            3   P1b P    24.7796  -20.6980
            4   C1b C    23.0724  -19.6048
            5   O1a O    23.0782  -22.0661
            6   O1c O    21.5465  -22.0720
            7   O3b O    20.1257  -20.6980
            8   O0  O    21.5465  -19.2248 #-
            9   O1c O    24.7796  -22.1303
            10  O3b O    26.1360  -20.6980
            11  O0  O    24.7562  -19.1604 #-
            12  C1b C    24.0136  -19.0553
            13  N1a N    24.0078  -17.6345
            14  Z   Na   18.8657  -19.0759 #+
            15  Z   Na   26.9254  -19.0761 #+
            16  O0  O    29.7500  -21.4200
            17  O0  O    29.7500  -21.4200
            18  O0  O    29.7500  -21.4200
            19  O0  O    29.7500  -21.4200
            20  O0  O    29.7500  -21.4200
BOND        12
            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     2   8 1
            8     3   9 1
            9     3  10 2
            10    3  11 1
            11    4  12 1
            12   12  13 1


entry: D00942
name: --- - Risedronate sodium (USAN) - Actonel (TN)
formula: C7H10NO7P2. Na
activity: Regulator [calcium]
remark: Therapeutic category: 3999
kcf:
ATOM        18
            1   C1d C    24.4375  -17.1053
            2   C1b C    24.4317  -18.8412
            3   P1b P    26.2311  -17.1053
            4   P1b P    22.7780  -17.1053
            5   O1a O    24.4434  -15.7893
            6   C8y C    25.1189  -19.9066
            7   O1c O    26.2253  -18.4215
            8   O1c O    27.5471  -17.1053
            9   O3b O    26.2253  -15.7893
            10  O1c O    22.7721  -18.4215
            11  O3b O    22.7721  -15.7893
            12  O0  O    21.4620  -17.0996 #-
            13  C8x C    26.3300  -19.2078
            14  C8x C    25.1189  -21.2985
            15  C8x C    27.5354  -19.9066
            16  N5x N    26.3300  -21.9913
            17  C8x C    27.5354  -21.2985
            18  Z   Na   30.0918  -18.4974 #+
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    4  12 1
            12    6  13 2
            13    6  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1


entry: D00944
name: --- - Metformin hydrochloride (JP15/USP) - Glucophage (TN)
formula: C4H11N5. HCl
activity: Antidiabetic
remark: Therapeutic category: 3962
kcf:
ATOM        10
            1   C2c C    25.2991  -19.3605
            2   N1b N    24.0935  -18.6673
            3   N1c N    26.5163  -18.6673
            4   N2a N    25.2991  -20.7640
            5   C2c C    22.8764  -19.3605
            6   C1a C    27.7278  -19.3605
            7   C1a C    26.5163  -17.2579
            8   N1a N    21.6649  -18.6673
            9   N2a N    22.8764  -20.7640
            10  X   Cl   31.1135  -18.2132
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2


entry: D00945
name: --- - Pioglitazone hydrochloride (JAN/USP) - Actos (TN)
formula: C19H20N2O3S. HCl
activity: Antidiabetic
remark: Therapeutic category: 3969
kcf:
ATOM        26
            1   C1y C    30.0518  -18.7405
            2   C1b C    28.8347  -18.0384
            3   C5x C    30.2038  -20.1330
            4   S2x S    31.3389  -18.1731
            5   C8y C    27.6236  -18.7405
            6   N1x N    31.5729  -20.4255
            7   O5x O    29.1683  -21.0750
            8   C5x C    32.2750  -19.2146
            9   C8x C    26.4127  -18.0384
            10  C8x C    27.6236  -20.1389
            11  O5x O    33.6675  -19.0681
            12  C8x C    25.2015  -18.7405
            13  C8x C    26.4127  -20.8410
            14  C8y C    25.2015  -20.1389
            15  O2a O    23.9904  -20.8410
            16  C1b C    22.7734  -20.1389
            17  C1b C    21.5623  -20.8410
            18  C8y C    20.3511  -20.1389
            19  C8x C    20.3511  -18.7464
            20  N5x N    19.1400  -20.8468
            21  C8x C    19.1400  -18.0501
            22  C8x C    17.9289  -20.1447
            23  C8y C    17.9289  -18.7464
            24  C1b C    16.7180  -18.0501
            25  C1a C    15.5009  -18.7464
            26  X   Cl   35.7719  -20.7254
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   8 1
            26   13  14 1
            27   22  23 1


entry: D00946
name: --- - Fosfestrol (JP15) - Diethylstilbestrol diphosphate (USP) - Stilphostrol (TN)
formula: C18H22O8P2
activity: Estrogen
remark: Same as: C08145 Therapeutic category: 2471
kcf:
ATOM        28
            1   C2c C    28.1982  -14.2799
            2   C2c C    28.2099  -15.6740
            3   C8y C    26.9790  -13.5857
            4   C1b C    29.4116  -13.5741
            5   C8y C    29.4232  -16.3741
            6   C1b C    27.0023  -16.3741
            7   C8x C    25.7657  -14.2799
            8   C8x C    26.9790  -12.1797
            9   C1a C    30.6251  -14.2682
            10  C8x C    29.4232  -17.7742
            11  C8x C    30.6367  -15.6683
            12  C1a C    25.7890  -15.6799
            13  C8x C    24.5522  -13.5857
            14  C8x C    25.7657  -11.4739
            15  C8x C    30.6425  -18.4742
            16  C8x C    31.8560  -16.3683
            17  C8y C    24.5522  -12.1797
            18  C8y C    31.8560  -17.7684
            19  O2b O    23.3329  -11.4739
            20  O2b O    33.0693  -18.4742
            21  P1b P    22.1196  -12.1680
            22  P1b P    34.2710  -17.7684
            23  O3b O    20.9072  -12.8680
            24  O1c O    21.4273  -10.9634
            25  O1c O    22.8225  -13.3910
            26  O3b O    35.4835  -17.0684
            27  O1c O    33.5793  -16.5798
            28  O1c O    34.9876  -18.9995
BOND        29
            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    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1


entry: D00948
name: --- - Estropipate (USP) - Ogen (TN)
formula: C18H22O5S. C4H10N2
activity: Estrogen
remark: Therapeutic category: 2479
kcf:
ATOM        30
            1   C1x C    35.8817  -14.1014
            2   C1x C    35.8817  -15.5110
            3   N1x N    37.0934  -13.4081
            4   N1x N    37.0934  -16.2099
            5   C1x C    38.3047  -14.1014
            6   C1x C    38.3047  -15.5110
            7   C8x C    26.4644  -16.3159
            8   C8y C    26.4644  -17.7167
            9   C8x C    27.6775  -18.4171
            10  C8y C    28.8907  -17.7167
            11  C8y C    28.8907  -16.3159
            12  C8x C    27.6775  -15.6155
            13  C1x C    30.1038  -18.4171
            14  C1x C    31.3169  -17.7167
            15  C1y C    31.3169  -16.3159
            16  C1y C    30.1038  -15.6155
            17  C1y C    32.5301  -15.6155
            18  C1z C    32.5301  -14.2147
            19  C1x C    31.3169  -13.5143
            20  C1x C    30.1038  -14.2147
            21  C1x C    33.8623  -16.0484
            22  C1x C    34.6857  -14.9151
            23  C5x C    33.8623  -13.7819
            24  O2a O    25.2513  -18.4171
            25  S4a S    24.0551  -17.7263
            26  O1d O    22.8419  -17.0259
            27  O3c O    24.7663  -16.4939
            28  O3c O    23.3661  -18.9201
            29  C1a C    32.5301  -12.8139
            30  O5x O    34.2940  -12.4536
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27    8  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
            32   18  29 1 #Up
            33   23  30 2


entry: D00949
name: --- - Hydroxyprogesterone caproate (JAN/USP) - Hylutin (TN) - Delalutin (TN)
formula: C27H40O4
activity: Progestin
remark: Same as: C08148 Therapeutic category: 2477
comment: Component of EP Hormone (TN), Lutes (TN)
kcf:
ATOM        31
            1   C1x C     7.6876   -9.5026
            2   C5x C     7.6876  -10.8934
            3   C2x C     8.8921  -11.5888
            4   C2y C    10.0966  -10.8934
            5   C1z C    10.0966   -9.5026
            6   C1x C     8.8921   -8.8072
            7   C1x C    11.3011  -11.5888
            8   C1x C    12.5055  -10.8934
            9   C1y C    12.5055   -9.5026
            10  C1y C    11.3011   -8.8072
            11  C1y C    13.7101   -8.8072
            12  C1z C    13.7101   -7.4164
            13  C1x C    12.5055   -6.7210
            14  C1x C    11.3011   -7.4164
            15  C1x C    15.0328   -9.2370
            16  C1x C    15.8503   -8.1119
            17  C1z C    15.0328   -6.9866
            18  O5x O     6.4833  -11.5888
            19  C1a C    10.0966   -8.1119
            20  C1a C    13.7101   -6.0256
            21  C5a C    15.0328   -5.2482
            22  C1a C    16.2512   -4.5443
            23  O5a O    13.8533   -4.5672
            24  O7a O    16.3762   -6.6267
            25  C7a C    17.5875   -7.3260
            26  C1b C    18.7988   -6.6267
            27  O7a O    17.5875   -8.7350
            28  C1b C    20.0018   -7.3213
            29  C1b C    21.1834   -6.6392
            30  C1b C    22.4204   -7.3535
            31  C1a C    23.6190   -6.6615
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     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   21  22 1
            25   21  23 2
            26   17  21 1 #Up
            27   17  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1


entry: D00951
name: --- - Medroxyprogesterone acetate (JAN/USP) - Provera (TN)
formula: C24H34O4
activity: Progestin
remark: Same as: C08150 Therapeutic category: 2478 4290
kcf:
ATOM        28
            1   C1z C    28.1133  -17.0474
            2   C1z C    26.9252  -17.7172
            3   C1x C    29.2900  -17.7348
            4   O7a O    29.2900  -16.3485
            5   C5a C    28.1718  -15.6728
            6   C1y C    26.9192  -19.0861
            7   C1x C    25.7544  -17.0299
            8   C1a C    26.9778  -16.3485
            9   C1x C    29.2843  -19.0978
            10  C7a C    30.4782  -17.0299
            11  C1a C    26.9019  -14.9796
            12  O5a O    29.3543  -14.9738
            13  C1y C    25.7311  -19.7675
            14  C1x C    24.5603  -17.6998
            15  C1a C    31.6606  -16.3426
            16  O7a O    30.4724  -18.4045
            17  C1y C    24.5487  -19.0685
            18  C1x C    25.7311  -21.1364
            19  C1z C    23.3603  -19.7559
            20  C1y C    24.5370  -21.8238
            21  C2y C    23.3546  -21.1248
            22  C1x C    22.1781  -19.0628
            23  C1a C    23.3488  -18.3812
            24  C1a C    24.5953  -23.1868
            25  C2x C    22.1781  -21.8178
            26  C1x C    20.9840  -19.7559
            27  C5x C    20.9840  -21.1248
            28  O5x O    19.7957  -21.8062
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1


entry: D00952
name: --- - Megestrol acetate (USAN) - Megace (TN)
formula: C24H32O4
activity: Antineoplastic
remark: Same as: C08151 Therapeutic category: 2478
kcf:
ATOM        28
            1   C1z C    28.1137  -17.0472
            2   C1z C    26.9253  -17.7170
            3   C1x C    29.2906  -17.7287
            4   O7a O    29.2906  -16.3538
            5   C5a C    28.1722  -15.6723
            6   C1y C    26.9837  -19.0862
            7   C1x C    25.7544  -17.0296
            8   C1a C    26.9079  -16.3481
            9   C1x C    29.2789  -19.0978
            10  C7a C    30.4789  -17.0355
            11  C1a C    26.9020  -14.9789
            12  O5a O    29.2848  -14.9732
            13  C1y C    25.7311  -19.7677
            14  C1x C    24.5601  -17.6996
            15  C1a C    31.6616  -16.3481
            16  O7a O    30.4732  -18.4104
            17  C1y C    24.5484  -19.0686
            18  C2x C    25.7311  -21.1368
            19  C1z C    23.3599  -19.7503
            20  C2y C    24.5368  -21.8184
            21  C2y C    23.3542  -21.1252
            22  C1x C    22.1774  -19.0629
            23  C1a C    23.3484  -18.3812
            24  C1a C    24.5951  -23.1875
            25  C2x C    22.1774  -21.8184
            26  C1x C    20.9832  -19.7503
            27  C5x C    20.9832  -21.1252
            28  O5x O    19.7946  -21.8067
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1


entry: D00954
name: --- - Norgestrel (JP15/USP) - Ovrette (TN)
formula: C21H28O2
activity: Progestin
remark: Same as: C08153 Therapeutic category: 2479
comment: Component of Planovar (TN)
kcf:
ATOM        23
            1   C1z C    26.8454  -15.9774
            2   C1y C    26.8978  -17.3426
            3   C1z C    28.0297  -15.3006
            4   C1x C    25.6667  -15.2830
            5   C1b C    26.8337  -14.6121
            6   C1y C    25.6434  -18.0194
            7   C1x C    29.1908  -17.3658
            8   C1x C    29.2082  -16.0006
            9   C3b C    29.2082  -14.6179
            10  O1a O    28.0472  -13.7311
            11  C1x C    24.4066  -15.9598
            12  C1a C    25.6434  -13.9237
            13  C1y C    24.4649  -17.3250
            14  C1x C    25.6434  -19.3845
            15  C3a C    30.3809  -13.9237
            16  C1y C    23.2746  -18.0078
            17  C1x C    24.4532  -20.0615
            18  C2y C    23.2688  -19.3730
            19  C1x C    22.1019  -17.3193
            20  C2x C    22.1019  -20.0556
            21  C1x C    20.9058  -18.0078
            22  C5x C    20.9058  -19.3730
            23  O5x O    19.7157  -20.0498
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    9  15 3
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   11  13 1
            25   17  18 1
            26   21  22 1


entry: D00957
name: --- - Testosterone cypionate (USP) - Depo-testosterone (TN)
formula: C27H40O3
activity: Androgen
remark: Same as: C08156 Therapeutic category: 2461
kcf:
ATOM        30
            1   C1y C    23.2707  -19.9890
            2   C1y C    22.0877  -19.2897
            3   C1y C    24.4710  -19.3130
            4   C1x C    23.2707  -21.3585
            5   C1z C    20.8989  -19.9716
            6   C1x C    22.0992  -17.9204
            7   C1z C    24.4710  -17.9378
            8   C1x C    26.8485  -19.3130
            9   C1x C    22.0761  -22.0344
            10  C2y C    20.9631  -21.3468
            11  C1x C    19.7102  -19.2839
            12  C1a C    20.9572  -18.6022
            13  C1x C    23.2938  -17.2503
            14  C1y C    25.6597  -17.2561
            15  C1a C    24.4536  -16.5568
            16  C1x C    26.8485  -17.9378
            17  C2x C    19.7102  -22.0285
            18  C1x C    18.5214  -19.9716
            19  O7a O    25.7182  -15.8808
            20  C5x C    18.5214  -21.3468
            21  C7a C    26.8369  -15.1874
            22  O5x O    17.3210  -22.0228
            23  C1b C    28.0198  -15.8751
            24  O7a O    26.8311  -13.8180
            25  C1b C    29.2085  -15.1815
            26  C1y C    30.3857  -15.8692
            27  C1x C    30.7411  -17.1861
            28  C1x C    31.5336  -15.1232
            29  C1x C    32.1046  -17.2618
            30  C1x C    32.5942  -15.9798
BOND        34
            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 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  13 1
            31    9  10 1
            32   14  16 1
            33   18  20 1
            34   29  30 1


entry: D00958
name: --- - Testosterone enanthate (JP15/USP) - Delatestryl (TN)
formula: C26H40O3
activity: Androgen
remark: Same as: C08157 Therapeutic category: 2461
comment: Component of Esjin (TN), Bothermon (TN), Primodian (TN)
kcf:
ATOM        29
            1   C1y C    26.1130  -18.9388
            2   C1y C    24.9295  -18.2800
            3   C1y C    27.2674  -18.2683
            4   C1x C    26.1188  -20.2914
            5   C1z C    23.7693  -18.9562
            6   C1x C    24.9238  -16.9333
            7   C1z C    27.3257  -16.9274
            8   C1x C    29.6285  -18.2683
            9   C1x C    24.9469  -20.9851
            10  C2y C    23.7868  -20.3088
            11  C1x C    22.6032  -18.2916
            12  C1a C    23.7634  -17.6153
            13  C1x C    26.0897  -16.2570
            14  C1y C    28.4333  -16.2337
            15  C1a C    27.3140  -15.5165
            16  C1x C    29.6111  -16.9157
            17  C2x C    22.6149  -20.9967
            18  C1x C    21.4315  -18.9679
            19  O7a O    28.4276  -14.8228
            20  C5x C    21.4374  -20.3205
            21  O5x O    20.2306  -21.0201
            22  C7a C    29.6241  -14.1257
            23  C1b C    30.8347  -14.8183
            24  O7a O    29.6185  -12.7400
            25  C1b C    32.0091  -14.1342
            26  C1b C    33.2122  -14.8228
            27  C1b C    34.3904  -14.1365
            28  C1b C    35.5915  -14.8241
            29  C1a C    36.7709  -14.1373
BOND        32
            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 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1


entry: D00960
name: --- - Anastrozole (JAN/USAN) - Arimidex (TN)
formula: C17H19N5
activity: Antineoplastic
remark: Same as: C08159 Therapeutic category: 4291
kcf:
ATOM        22
            1   C8x C     8.8900  -10.7800
            2   C8y C     8.8900  -12.1800
            3   C8x C    10.1024  -12.8800
            4   C8y C    11.3149  -12.1800
            5   C8x C    11.3149  -10.7800
            6   C8y C    10.1024  -10.0800
            7   C1b C    10.1024   -8.6802
            8   N4y N    11.2980   -7.9898
            9   C1d C     7.6776  -12.8800
            10  C1d C    12.5460  -12.8910
            11  C3b C    13.7584  -13.5910
            12  C1a C    11.8467  -14.1019
            13  C1a C    13.2468  -11.6774
            14  N3a N    14.9709  -14.2910
            15  C3b C     6.4651  -13.5800
            16  C1a C     6.9834  -11.6773
            17  C1a C     8.3830  -14.1021
            18  N3a N     5.2527  -14.2800
            19  N5x N    12.6279   -8.4272
            20  C8x C    13.4536   -7.2966
            21  N5x N    12.6335   -6.1620
            22  C8x C    11.3009   -6.5913
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14   11  14 3
            15    9  15 1
            16    9  16 1
            17    9  17 1
            18   15  18 3
            19    8  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23    8  22 1


entry: D00961
name: --- - Bicalutamide (JAN/USP) - Casodex (TN)
formula: C18H14F4N2O4S
activity: Antineoplastic
remark: Same as: C08160 Therapeutic category: 4291
kcf:
ATOM        29
            1   C8y C    21.9889  -17.8617
            2   C8y C    21.9889  -19.2667
            3   C8x C    23.2073  -17.1680
            4   C1d C    20.7879  -17.1621
            5   C8x C    23.2073  -19.9721
            6   C3b C    20.7705  -19.9604
            7   C8y C    24.4198  -17.8617
            8   X   F    19.5695  -16.4627
            9   X   F    21.4701  -15.9439
            10  X   F    20.0767  -18.3631
            11  C8x C    24.4198  -19.2667
            12  N3a N    19.5638  -20.6716
            13  N1b N    25.6266  -17.1680
            14  C5a C    26.8333  -17.8559
            15  C1d C    28.0401  -17.1564
            16  O5a O    26.8274  -19.2551
            17  C1b C    29.2526  -17.8500
            18  C1a C    28.0342  -15.7572
            19  S4a S    30.4652  -17.1504
            20  C8y C    31.6777  -17.8443
            21  O3c O    31.4563  -16.1537
            22  O3c O    29.7598  -15.9322
            23  O1a O    28.0401  -18.5564
            24  C8x C    31.6829  -19.2497
            25  C8x C    32.8980  -19.9452
            26  C8y C    34.1078  -19.2407
            27  C8x C    34.1026  -17.8353
            28  C8x C    32.8875  -17.1398
            29  X   F    35.3133  -19.9309
BOND        30
            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 1
            9     4  10 1
            10    5  11 1
            11    6  12 3
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  11 2
            23   15  23 1 #Down
            24   20  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   20  28 1
            30   26  29 1


entry: D00962
name: --- - Clomifene citrate (JP15) - Clomiphene citrate (USP) - Clomid (TN)
formula: C26H28ClNO. C6H8O7
activity: Anti-estrogen
remark: Therapeutic category: 2499
kcf:
ATOM        42
            1   C1d C    24.0100   -9.8700
            2   C1b C    22.7500  -10.5700
            3   C1b C    25.2000  -10.5700
            4   C6a C    24.7100   -8.6100
            5   O1a O    23.2400   -8.6100
            6   C6a C    21.5600   -9.8700
            7   C6a C    25.2000  -11.9700
            8   O6a O    23.9400   -7.4200
            9   O6a O    26.0400   -8.6100
            10  O6a O    20.3700  -10.5700
            11  O6a O    21.5600   -8.4700
            12  O6a O    26.3900  -12.6000
            13  O6a O    23.9400  -12.6000
            14  C8x C     3.7100  -11.0600
            15  C8x C     3.7100  -12.4600
            16  C8x C     4.9000  -13.1600
            17  C8x C     6.1600  -12.4600
            18  C8y C     6.1600  -11.0600
            19  C8x C     4.9000  -10.3600
            20  C8x C     8.5400  -12.4600
            21  C8y C     8.5400  -11.0600
            22  C2c C     7.3500  -10.3600
            23  C8x C     9.8000  -13.1600
            24  C8y C    10.9900  -12.4600
            25  C8x C    10.9900  -11.0600
            26  C8x C     9.8000  -10.3600
            27  C2c C     7.3500   -8.9600
            28  O2a O    12.2053  -13.1551
            29  C1b C    13.3937  -12.4623
            30  C1b C    14.5901  -13.1465
            31  N1c N    15.7713  -12.4581
            32  C1b C    16.9713  -13.1445
            33  C1a C    18.1508  -12.4571
            34  C1b C    15.7656  -11.0601
            35  C1a C    16.9635  -10.3619
            36  X   Cl    8.5624   -8.2600
            37  C8y C     6.1376   -8.2600
            38  C8x C     6.1376   -6.8602
            39  C8x C     4.9251   -6.1602
            40  C8x C     3.7127   -6.8602
            41  C8x C     3.7127   -8.2600
            42  C8x C     4.9251   -8.9600
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   22  27 2
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   31  34 1
            35   34  35 1
            36   27  36 1
            37   27  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1


entry: D00963
name: --- - Exemestane (JAN/USP) - Aromasin (TN)
formula: C20H24O2
activity: Antineoplastic used to treat advanced breast cancer [aromatase inhibitor]
remark: Same as: C08162 Therapeutic category: 4291
kcf:
ATOM        22
            1   C2x C     5.6700  -14.4200
            2   C5x C     5.6700  -15.8200
            3   C2x C     6.8824  -16.5200
            4   C2y C     8.0949  -15.8200
            5   C1z C     8.0949  -14.4200
            6   C2x C     6.8824  -13.7200
            7   C2y C     9.3073  -16.5200
            8   C1x C    10.5197  -15.8200
            9   C1y C    10.5197  -14.4200
            10  C1y C     9.3073  -13.7200
            11  C1y C    11.7322  -13.7200
            12  C1z C    11.7322  -12.3200
            13  C1x C    10.5197  -11.6200
            14  C1x C     9.3073  -12.3200
            15  C1x C    13.0637  -14.1526
            16  C1x C    13.8866  -13.0200
            17  C5x C    13.0637  -11.8874
            18  O5x O     4.4576  -16.5200
            19  O5x O    13.4951  -10.5599
            20  C1a C     8.0949  -13.0200
            21  C1a C    11.7322  -10.9200
            22  C2a C     9.3073  -17.9200
BOND        25
            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   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25    7  22 2


entry: D00966
name: --- - Tamoxifen citrate (JAN/USP) - Nolvadex (TN)
formula: C26H29NO. C6H8O7
activity: Anti-estrogen
remark: Therapeutic category: 4291
kcf:
ATOM        41
            1   C2c C    31.2336  -18.1370
            2   C2c C    31.2453  -19.5104
            3   C8y C    30.0063  -17.4009
            4   C8y C    32.5075  -17.3892
            5   C8y C    30.0531  -20.2174
            6   C1b C    32.4608  -20.2174
            7   C8x C    30.0006  -16.0217
            8   C8x C    28.8084  -18.1079
            9   C8x C    32.4433  -16.0568
            10  C8x C    33.6530  -18.1253
            11  C8x C    28.8494  -19.5338
            12  C8x C    30.0007  -21.5908
            13  C1a C    32.4608  -21.6082
            14  C8x C    28.7909  -15.3322
            15  C8x C    27.5870  -17.4417
            16  C8x C    33.6879  -15.3262
            17  C8x C    34.8975  -17.3892
            18  C8x C    27.6572  -20.2291
            19  C8x C    28.8785  -22.3037
            20  C8y C    27.5930  -16.0334
            21  C8x C    34.9152  -16.0275
            22  C8x C    27.6631  -21.6199
            23  O2a O    26.3248  -15.3613
            24  C1b C    26.3074  -13.9354
            25  C1b C    25.0801  -13.2401
            26  N1c N    25.0450  -11.8550
            27  C1a C    23.8763  -11.1831
            28  C1a C    26.3191  -11.1188
            29  C1d C    21.5665  -18.3045
            30  C1b C    20.3553  -19.0008
            31  C1b C    22.7778  -18.9948
            32  C6a C    22.2570  -17.0873
            33  O1a O    20.8584  -17.0873
            34  C6a C    19.1498  -18.3103
            35  C6a C    22.7661  -20.3935
            36  O6a O    21.5489  -15.8703
            37  O6a O    23.6614  -17.0873
            38  O6a O    17.9387  -19.0125
            39  O6a O    19.2081  -16.9119
            40  O6a O    23.9774  -21.0956
            41  O6a O    21.5489  -21.0897
BOND        42
            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    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   12  19 2
            19   14  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   15  20 2
            29   17  21 2
            30   19  22 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   29  33 1
            35   30  34 1
            36   31  35 1
            37   32  36 1
            38   32  37 2
            39   34  38 1
            40   34  39 2
            41   35  40 1
            42   35  41 2


entry: D00967
name: --- - Toremifene citrate (JAN/USAN) - Fareston (TN)
formula: C26H28ClNO. C6H8O7
activity: Anti-estrogen; Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        42
            1   C2c C    29.6997  -19.3212
            2   C2c C    29.7114  -20.7006
            3   C8y C    28.4724  -18.5907
            4   C8y C    30.9739  -18.5790
            5   C8y C    28.5190  -21.4137
            6   C1b C    30.9271  -21.4137
            7   C8x C    28.4664  -17.2170
            8   C8x C    27.2742  -19.2921
            9   C8x C    30.9096  -17.2521
            10  C8x C    32.1195  -19.3095
            11  C8x C    27.3150  -20.7240
            12  C8x C    28.4666  -22.7872
            13  C1b C    30.9271  -22.8048
            14  C8x C    27.2565  -16.5216
            15  C8x C    26.0526  -18.6315
            16  C8x C    32.1546  -16.5156
            17  C8x C    33.3645  -18.5790
            18  C8x C    26.1227  -21.4254
            19  C8x C    27.3442  -23.4945
            20  X   Cl   32.1312  -23.4945
            21  C8y C    26.0583  -17.2287
            22  C8x C    33.3820  -17.2230
            23  C8x C    26.1285  -22.8165
            24  O2a O    24.7899  -16.5507
            25  C1b C    24.7725  -15.1247
            26  C1b C    23.5451  -14.4350
            27  N1c N    23.5100  -13.0497
            28  C1a C    22.3410  -12.3659
            29  C1a C    24.7842  -12.3015
            30  C1d C    19.8865  -20.1245
            31  C1b C    18.6753  -20.8208
            32  C1b C    21.0978  -20.8148
            33  C6a C    20.5770  -18.9073
            34  O1a O    19.1784  -18.9073
            35  C6a C    17.4698  -20.1303
            36  C6a C    21.0861  -22.2135
            37  O6a O    19.8689  -17.6903
            38  O6a O    21.9814  -18.9073
            39  O6a O    16.2587  -20.8325
            40  O6a O    17.5281  -18.7319
            41  O6a O    22.2974  -22.9156
            42  O6a O    19.8689  -22.9097
BOND        43
            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    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   16  22 1
            22   18  23 2
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   15  21 2
            30   17  22 2
            31   19  23 1
            32   30  31 1
            33   30  32 1
            34   30  33 1
            35   30  34 1
            36   31  35 1
            37   32  36 1
            38   33  37 1
            39   33  38 2
            40   35  39 1
            41   35  40 2
            42   36  41 1
            43   36  42 2


entry: D00968
name: --- - Fenoprofen calcium (JAN/USP) - Nalfon (TN)
formula: 2H2O. (C15H13O3)2. Ca
activity: Anti-inflammatory; Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        39
            1   C8y C    24.9200  -13.3000
            2   C8x C    24.9200  -14.6300
            3   O2a O    23.6600  -12.6000
            4   C8x C    26.1800  -12.6000
            5   C8y C    26.1800  -15.4000
            6   C8y C    22.4700  -13.3000
            7   C8x C    27.3700  -13.3000
            8   C8x C    27.3700  -14.6300
            9   C1c C    26.1800  -16.8000
            10  C8x C    21.2800  -12.6000
            11  C8x C    22.4700  -14.6300
            12  C6a C    27.3700  -17.4300
            13  C1a C    24.9200  -17.4300
            14  C8x C    20.0200  -13.3000
            15  C8x C    21.2800  -15.4000
            16  O0  O    28.5600  -16.8000 #-
            17  O6a O    27.3700  -18.9000
            18  C8x C    20.0200  -14.7000
            19  Z   Ca   31.7100  -14.3500 #2+
            20  O0  O    32.9000  -16.5200
            21  C8y C    24.9200  -13.3000
            22  C8x C    24.9200  -14.6300
            23  C8y C    26.1800  -15.4000
            24  C8x C    27.3700  -14.6300
            25  C8x C    27.3700  -13.3000
            26  C8x C    26.1800  -12.6000
            27  C1c C    26.1800  -16.8000
            28  C6a C    27.3700  -17.4300
            29  O0  O    28.5600  -16.8000 #-
            30  O6a O    27.3700  -18.9000
            31  C1a C    24.9200  -17.4300
            32  O2a O    23.6600  -12.6000
            33  C8y C    22.4700  -13.3000
            34  C8x C    21.2800  -12.6000
            35  C8x C    20.0200  -13.3000
            36  C8x C    20.0200  -14.7000
            37  C8x C    21.2800  -15.4000
            38  C8x C    22.4700  -14.6300
            39  O0  O    32.9000  -16.5200
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   14  18 2
            18    7   8 2
            19   15  18 1
            20   21  22 1
            21   21  32 1
            22   21  26 2
            23   22  23 2
            24   32  33 1
            25   26  25 1
            26   23  24 1
            27   23  27 1
            28   33  34 2
            29   33  38 1
            30   27  28 1
            31   27  31 1
            32   34  35 1
            33   38  37 2
            34   28  29 1
            35   28  30 2
            36   35  36 2
            37   25  24 2
            38   37  36 1


entry: D00970
name: --- - Naproxen sodium (USP) - Anaprox (TN)
formula: C14H13O3. Na
activity: Anti-inflammatory; Analgesic; Antipyretic
remark: Therapeutic category: 1149
kcf:
ATOM        18
            1   C8y C    23.2890  -17.0263
            2   C8y C    23.2833  -18.4241
            3   C8x C    24.4998  -16.3244
            4   C8x C    22.0783  -16.3244
            5   C8x C    22.0725  -19.1202
            6   C8x C    24.4998  -19.1202
            7   C8y C    25.7105  -17.0263
            8   C8x C    20.8675  -17.0203
            9   C8y C    20.8618  -18.4183
            10  C8x C    25.7105  -18.4241
            11  C1c C    26.9330  -16.3244
            12  O2a O    19.6510  -19.1143
            13  C6a C    28.1495  -17.0263
            14  C1a C    26.9330  -14.9148
            15  C1a C    18.4403  -18.4124
            16  O6a O    28.1495  -18.4241
            17  O0  O    29.3603  -16.3244 #-
            18  Z   Na   31.7760  -17.2427 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17    7  10 1
            18    8   9 1


entry: D00972
name: --- - Betamethasone sodium phosphate (JP15/USP) - Celestone (TN)
formula: C22H28FO8P. 2Na
activity: Glucocorticoid
remark: Therapeutic category: 1315 1319 2454
comment: Component of Rinderon A (TN)
kcf:
ATOM        34
            1   C1y C    20.5509  -18.6771
            2   C1y C    19.3622  -19.3588
            3   C1z C    20.5626  -17.2961
            4   C1x C    22.9399  -18.7004
            5   C1z C    18.1794  -18.6655
            6   C1x C    19.3622  -20.7281
            7   C1z C    21.7686  -16.6144
            8   C1x C    19.3855  -16.6144
            9   C1a C    20.5567  -15.9269
            10  C1y C    22.9514  -17.3253
            11  C1z C    16.9908  -19.3471
            12  C1y C    18.1910  -17.2961
            13  X   F    18.1677  -20.0289
            14  C1x C    18.1677  -21.4098
            15  C5a C    21.7745  -15.2451
            16  O1a O    23.0913  -16.2589
            17  C1a C    24.2741  -17.2381
            18  C2y C    16.9849  -20.7222
            19  C2x C    15.8021  -18.6596
            20  C1a C    16.9791  -17.9662
            21  O1a O    17.0025  -16.6028
            22  C1b C    22.9573  -14.5575
            23  O5a O    20.5743  -14.5575
            24  C2x C    15.8021  -21.4040
            25  C2x C    14.6135  -19.3471
            26  O2b O    24.1401  -15.2334
            27  C5x C    14.6135  -20.7222
            28  P1b P    25.2763  -14.4585
            29  O5x O    13.4190  -21.3981
            30  O3b O    26.4534  -15.1461
            31  O0  O    26.4068  -13.6836 #-
            32  O0  O    24.5014  -13.3223 #-
            33  Z   Na   28.9880  -14.9538 #+
            34  Z   Na   28.9181  -18.1935 #+
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1 #Up
            15    7  16 1 #Down
            16   10  17 1 #Up
            17   11  18 1
            18   11  19 1
            19   11  20 1 #Up
            20   12  21 1 #Up
            21   15  22 1
            22   15  23 2
            23   18  24 2
            24   19  25 2
            25   22  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31   28  32 1
            32    7  10 1
            33    8  12 1
            34   14  18 1
            35   25  27 1


entry: D00973
name: --- - Cortisone acetate (JP15/USP) - Cortone acetate (TN)
formula: C23H30O6
activity: Glucocorticoid
remark: Same as: C08173 Therapeutic category: 2452
kcf:
ATOM        29
            1   C1x C     5.1800   -9.4500
            2   C5x C     5.1800  -10.8500
            3   C2x C     6.3924  -11.5500
            4   C2y C     7.6049  -10.8500
            5   C1z C     7.6049   -9.4500
            6   C1x C     6.3924   -8.7500
            7   C1x C     8.8173  -11.5500
            8   C1x C    10.0297  -10.8500
            9   C1y C    10.0297   -9.4500
            10  C1y C     8.8173   -8.7500
            11  C1y C    11.2422   -8.7500
            12  C1z C    11.2422   -7.3500
            13  C1x C    10.0297   -6.6500
            14  C5x C     8.8173   -7.3500
            15  C1x C    13.6670   -8.7500
            16  C1x C    13.6670   -7.3500
            17  C1z C    12.4546   -6.6500
            18  C1a C     7.6049   -8.0500
            19  C1a C    11.2422   -5.9500
            20  C5a C    12.4546   -4.9000
            21  O5x O     3.9676  -11.5500
            22  O5x O     7.6069   -6.6512
            23  C1b C    13.6711   -4.1977
            24  O5a O    11.2462   -4.2023
            25  O1a O    13.6670   -5.9500
            26  O7a O    14.8686   -4.8892
            27  C7a C    16.0549   -4.2043
            28  C1a C    17.2467   -4.8926
            29  O7a O    16.0551   -2.8002
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2


entry: D00974
name: --- - Deximafen (USAN)
formula: C11H13N3
activity: Antidepressant
kcf:
ATOM        14
            1   N2x N    28.2985  -12.4881
            2   C1x C    27.4598  -13.6527
            3   C1y C    28.2985  -14.7710
            4   N1y N    29.6030  -14.3051
            5   C2y C    29.6030  -12.9074
            6   C1x C    30.9543  -14.7244
            7   C1x C    31.7930  -13.6062
            8   N1x N    30.9543  -12.4881
            9   C8y C    28.2985  -16.1710
            10  C8x C    27.0727  -16.8789
            11  C8x C    27.0729  -18.2789
            12  C8x C    28.2853  -18.9788
            13  C8x C    29.5111  -18.2709
            14  C8x C    29.5110  -16.8709
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     5   8 1
            10    3   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1


entry: D00975
name: --- - Dexamethasone sodium phosphate (JAN/USP) - Dalalone (TN)
formula: C22H28FO8P. 2Na
activity: Glucocorticoid
remark: Therapeutic category: 1315 2454
kcf:
ATOM        34
            1   C2x C    20.2252  -17.2420
            2   C5x C    20.2252  -18.5987
            3   C2x C    21.4001  -19.2771
            4   C2y C    22.5750  -18.5987
            5   C1z C    22.5750  -17.2420
            6   C2x C    21.4001  -16.5637
            7   C1x C    23.7500  -19.2771
            8   C1x C    24.9248  -18.5987
            9   C1y C    24.9248  -17.2420
            10  C1z C    23.7500  -16.5637
            11  C1y C    26.0998  -16.5637
            12  C1z C    26.0998  -15.2070
            13  C1x C    24.9248  -14.5287
            14  C1y C    23.7500  -15.2070
            15  C1x C    28.4496  -16.5637
            16  C1y C    28.4496  -15.2070
            17  C1z C    27.2747  -14.5287
            18  C1a C    22.5750  -15.8853
            19  O1a O    22.5770  -14.5299
            20  C1a C    26.0998  -13.8504
            21  C1a C    29.6120  -14.5358
            22  C5a C    27.2747  -12.5529
            23  X   F    23.7500  -17.9203
            24  O1a O    28.4496  -13.6410
            25  O5x O    19.0504  -19.2771
            26  O5a O    28.4536  -11.8723
            27  C1b C    26.1037  -11.8768
            28  O2b O    24.9472  -12.5447
            29  P1b P    23.7520  -11.8544
            30  O3b O    22.5396  -11.1544
            31  O0  O    24.4572  -10.6337 #-
            32  O0  O    23.0570  -13.0576 #-
            33  Z   Na   26.1100  -10.5700 #+
            34  Z   Na   20.9300  -13.0200 #+
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 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 2
            34   29  31 1
            35   29  32 1


entry: D00976
name: --- - Hydrocortisone cypionate
formula: C29H42O6
remark: Same as: C08176 Therapeutic category: 2452
comment: Component of Cortef (TN)
kcf:
ATOM        35
            1   C1x C    24.1500  -16.5900
            2   C5x C    24.1500  -17.9900
            3   C2x C    25.3400  -18.6900
            4   C2y C    26.5300  -17.9900
            5   C1z C    26.5300  -16.5900
            6   C1x C    25.3400  -15.8900
            7   C1x C    27.7200  -18.6900
            8   C1x C    28.9800  -17.9900
            9   C1y C    28.9800  -16.5900
            10  C1y C    27.7200  -15.8900
            11  C1y C    30.1700  -15.8900
            12  C1z C    30.1700  -14.4900
            13  C1x C    28.9800  -13.7900
            14  C1y C    27.7200  -14.4900
            15  C1x C    31.5000  -16.3100
            16  C1x C    32.2700  -15.1900
            17  C1z C    31.5000  -14.0700
            18  O5x O    22.9600  -18.6900
            19  C1a C    26.5300  -15.1900
            20  O1a O    26.5300  -13.7900
            21  C1a C    30.1700  -13.0900
            22  C5a C    31.5000  -12.3200
            23  C1b C    32.6900  -11.6200
            24  O5a O    30.3100  -11.6200
            25  O7a O    33.8800  -12.3200
            26  O1a O    32.8300  -13.7200
            27  C7a C    35.0700  -11.6200
            28  C1b C    36.2600  -12.3200
            29  O7a O    35.0700  -10.2200
            30  C1b C    37.4500  -11.6200
            31  C1y C    38.6681  -12.3101
            32  C1x C    38.6681  -13.7101
            33  C1x C    39.9996  -14.1427
            34  C1x C    40.8225  -13.0101
            35  C1x C    39.9996  -11.8775
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     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   25  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  35 1


entry: D00977
name: --- - Hydrocortisone sodium phosphate (JP15/USP) - Hydrocortone phosphate (TN)
formula: C21H29O8P. 2Na
activity: Glucocorticoid
remark: Therapeutic category: 2452
kcf:
ATOM        32
            1   Z   Na   36.5261  -12.9752 #+
            2   Z   Na   36.9979  -11.0157 #+
            3   C1x C    23.1000  -16.5900
            4   C5x C    23.1000  -17.9900
            5   C2x C    24.2900  -18.6900
            6   C2y C    25.4800  -17.9900
            7   C1z C    25.4800  -16.5900
            8   C1x C    24.2900  -15.8900
            9   C1x C    26.6700  -18.6900
            10  C1x C    27.9300  -17.9900
            11  C1y C    27.9300  -16.5900
            12  C1y C    26.6700  -15.8900
            13  C1y C    29.1200  -15.8900
            14  C1z C    29.1200  -14.4900
            15  C1x C    27.9300  -13.7900
            16  C1y C    26.6700  -14.4900
            17  C1x C    30.4500  -16.3100
            18  C1x C    31.2200  -15.1900
            19  C1z C    30.4500  -14.0700
            20  O5x O    21.9100  -18.6900
            21  C1a C    25.4800  -15.1900
            22  O1a O    25.4800  -13.7900
            23  C1a C    29.1200  -13.0900
            24  C5a C    30.4500  -12.3200
            25  C1b C    31.6400  -11.6200
            26  O5a O    29.2600  -11.6200
            27  O2b O    32.8300  -12.3200
            28  O1a O    31.7800  -13.7200
            29  P1b P    34.0200  -11.6200
            30  O0  O    35.2324  -10.9200 #-
            31  O3b O    33.3151  -10.4104
            32  O0  O    34.7249  -12.8296 #-
BOND        33
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21    4  20 2
            22    7  21 1 #Up
            23   16  22 1 #Up
            24   14  23 1 #Up
            25   24  25 1
            26   24  26 2
            27   25  27 1
            28   19  24 1 #Up
            29   19  28 1 #Down
            30   27  29 1
            31   29  30 1
            32   29  31 2
            33   29  32 1


entry: D00980
name: --- - Prednisolone acetate (JP15/USP) - Pred forte (TN)
formula: C23H30O6
activity: Glucocorticoid
remark: Same as: C08180 Therapeutic category: 1315
kcf:
ATOM        29
            1   C1z C    23.6655  -18.3051
            2   C1y C    23.6830  -19.6462
            3   C1z C    24.8258  -17.6114
            4   C1x C    22.5111  -17.6404
            5   C1y C    22.5227  -20.3285
            6   C1x C    25.9453  -19.6812
            7   C1x C    25.9977  -18.2701
            8   C5a C    24.8841  -15.9844
            9   O1a O    26.1202  -17.2556
            10  C1y C    21.3274  -18.3227
            11  C1y C    21.3332  -19.6579
            12  C1x C    22.5227  -21.6812
            13  C1b C    26.0387  -15.3080
            14  O5a O    23.7180  -15.3080
            15  O1a O    20.1612  -17.6404
            16  C1z C    20.1845  -20.3343
            17  C1x C    21.3508  -22.3634
            18  O7a O    27.2106  -15.9670
            19  C2y C    20.1262  -21.6929
            20  C2x C    19.0125  -19.6696
            21  C7a C    28.3709  -15.2847
            22  C2x C    19.0242  -22.3809
            23  C2x C    17.8406  -20.3459
            24  C1a C    29.5429  -15.9436
            25  O7a O    28.3652  -13.9378
            26  C5x C    17.8113  -21.7744
            27  O5x O    16.6336  -22.4158
            28  C1a C    23.6655  -16.9051
            29  C1a C    20.1845  -18.9343
BOND        32
            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 #Up
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   26  27 2
            27    6   7 1
            28   10  11 1
            29   17  19 1
            30   23  26 1
            31    1  28 1 #Up
            32   16  29 1 #Up


entry: D00981
name: --- - Prednisolone sodium phosphate (JAN/USP) - Pediapred (TN)
formula: C21H27O8P. 2Na
activity: Glucocorticoid
remark: Therapeutic category: 2456
kcf:
ATOM        32
            1   C2x C     3.4829  -12.1384
            2   C5x C     3.4829  -13.5014
            3   C2x C     4.6633  -14.1829
            4   C2y C     5.8437  -13.5014
            5   C1z C     5.8437  -12.1384
            6   C2x C     4.6633  -11.4568
            7   C1x C     7.0241  -14.1829
            8   C1x C     8.2045  -13.5014
            9   C1y C     8.2045  -12.1384
            10  C1y C     7.0241  -11.4568
            11  C1y C     9.3850  -11.4568
            12  C1z C     9.3850  -10.0938
            13  C1x C     8.2045   -9.4123
            14  C1y C     7.0241  -10.0938
            15  C1x C    11.7457  -11.4568
            16  C1x C    11.7457  -10.0938
            17  C1z C    10.5654   -9.4123
            18  O5x O     2.3025  -14.1829
            19  C1a C     5.8437  -10.7753
            20  O1a O     5.8457   -9.4135
            21  C1a C     9.3850   -8.7308
            22  C5a C    10.5654   -7.6348
            23  O1a O    11.7457   -8.7308
            24  C1b C    11.7497   -6.9511
            25  O5a O     9.3889   -6.9555
            26  O2b O    12.9156   -7.6243
            27  P1b P    14.1511   -6.9106
            28  O0  O    15.3635   -6.2106 #-
            29  O0  O    13.4565   -5.7082 #-
            30  O3b O    14.8569   -8.1325
            31  Z   Na   11.1300   -5.6700 #+
            32  Z   Na   17.5700   -6.0200 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 2


entry: D00982
name: --- - Prednisolone tebutate (JAN/USP) - Hydeltra-TBA (TN)
formula: C27H38O6
activity: Glucocorticoid
remark: Same as: C08182 Therapeutic category: 2456
kcf:
ATOM        33
            1   C2x C     5.5829  -11.2284
            2   C5x C     5.5829  -12.5914
            3   C2x C     6.7633  -13.2729
            4   C2y C     7.9437  -12.5914
            5   C1z C     7.9437  -11.2284
            6   C2x C     6.7633  -10.5468
            7   C1x C     9.1241  -13.2729
            8   C1x C    10.3045  -12.5914
            9   C1y C    10.3045  -11.2284
            10  C1y C     9.1241  -10.5468
            11  C1y C    11.4850  -10.5468
            12  C1z C    11.4850   -9.1838
            13  C1x C    10.3045   -8.5023
            14  C1y C     9.1241   -9.1838
            15  C1x C    13.8457  -10.5468
            16  C1x C    13.8457   -9.1838
            17  C1z C    12.6654   -8.5023
            18  O5x O     4.4025  -13.2729
            19  C1a C     7.9437   -9.8653
            20  O1a O     7.9457   -8.5035
            21  C1a C    11.4850   -7.8208
            22  C5a C    12.6654   -6.7948
            23  O1a O    13.8457   -7.8208
            24  C1b C    13.8497   -6.1111
            25  O5a O    11.4889   -6.1155
            26  O7a O    15.0156   -6.7843
            27  C7a C    16.2511   -6.0706
            28  C1b C    17.4636   -6.7703
            29  O7a O    16.2506   -4.6900
            30  C1d C    18.6422   -6.0895
            31  C1a C    19.8382   -6.7799
            32  C1a C    18.6419   -4.6902
            33  C1a C    18.6422   -7.4895
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1


entry: D00983
name: --- - Triamcinolone acetonide (JP15/USP) - Kenalog (TN)
formula: C24H31FO6
activity: Glucocorticoid
remark: Same as: C08183 Therapeutic category: 2399 2454 2646
comment: Component of Kenacort-AG (TN)
kcf:
ATOM        31
            1   C2x C    20.2435  -19.6421
            2   C5x C    20.2435  -21.0140
            3   C2x C    21.4314  -21.6999
            4   C2y C    22.6196  -21.0140
            5   C1z C    22.6196  -19.6421
            6   C2x C    21.4314  -18.9563
            7   C1x C    23.8075  -21.6999
            8   C1x C    24.9955  -21.0140
            9   C1y C    24.9955  -19.6421
            10  C1z C    23.8075  -18.9563
            11  C1y C    26.1836  -18.9563
            12  C1z C    26.1836  -17.5845
            13  C1x C    24.9955  -16.8985
            14  C1y C    23.8075  -17.5845
            15  O5x O    19.0555  -21.6999
            16  C1a C    22.6196  -18.2706
            17  O1a O    22.6215  -16.8998
            18  C1a C    26.1836  -16.2127
            19  X   F    23.8075  -20.3281
            20  C1x C    27.4883  -19.3802
            21  C1y C    28.2947  -18.2704
            22  C1z C    27.4883  -17.1606
            23  C5a C    27.3716  -14.9094
            24  O5a O    28.5636  -14.2213
            25  C1b C    26.1875  -14.2258
            26  O2x O    29.5995  -17.8464
            27  C1z C    29.5995  -16.4745
            28  O2x O    28.2947  -16.0507
            29  O1a O    24.9617  -14.9339
            30  C1a C    30.8390  -17.1902
            31  C1a C    30.3152  -15.2350
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 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    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   26  27 1
            30   27  28 1
            31   22  28 1 #Down
            32   21  26 1 #Down
            33   25  29 1
            34   27  30 1
            35   27  31 1


entry: D00984
name: --- - Triamcinolone diacetate (JAN/USP) - Aristocort (TN)
formula: C25H31FO8
activity: Glucocorticoid
remark: Same as: C08184 Therapeutic category: 2454
kcf:
ATOM        34
            1   C2x C     4.1447  -12.5734
            2   C5x C     4.1447  -13.9454
            3   C2x C     5.3327  -14.6313
            4   C2y C     6.5210  -13.9454
            5   C1z C     6.5210  -12.5734
            6   C2x C     5.3327  -11.8875
            7   C1x C     7.7089  -14.6313
            8   C1x C     8.8970  -13.9454
            9   C1y C     8.8970  -12.5734
            10  C1z C     7.7089  -11.8875
            11  C1y C    10.0852  -11.8875
            12  C1z C    10.0852  -10.5157
            13  C1x C     8.8970   -9.8296
            14  C1y C     7.7089  -10.5157
            15  O5x O     2.9567  -14.6313
            16  C1a C     6.5210  -11.2018
            17  O1a O     6.5229   -9.8309
            18  C1a C    10.0852   -9.1437
            19  X   F     7.7089  -13.2595
            20  C1x C    11.3901  -12.3114
            21  C1y C    12.1966  -11.2016
            22  C1z C    11.3901  -10.0917
            23  C5a C    11.2733   -7.8403
            24  O5a O    12.4654   -7.1521
            25  C1b C    10.0891   -7.1566
            26  O7a O    13.5014  -10.7776
            27  O1a O    12.1966   -8.9817
            28  O7a O     8.8632   -7.8648
            29  C7a C     7.6559   -7.1679
            30  O7a O     7.6562   -5.7378
            31  C7a C    14.7138  -11.4776
            32  C1a C    15.9263  -10.7776
            33  O7a O    14.7139  -12.8799
            34  C1a C     6.4366   -7.8720
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    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   22  27 1 #Down
            30   21  26 1 #Down
            31   25  28 1
            32   28  29 1
            33   29  30 2
            34   26  31 1
            35   31  32 1
            36   31  33 2
            37   29  34 1


entry: D00986
name: --- - Fludrocortisone acetate (JAN/USP) - Florinef acetate (TN)
formula: C23H31FO6
activity: Adrenocortical steroid [salt-regulating]
remark: Same as: C08186 Therapeutic category: 2452
kcf:
ATOM        30
            1   C1x C     9.8700  -12.8800
            2   C5x C     9.8700  -14.2800
            3   C2x C    11.0824  -14.9800
            4   C2y C    12.2949  -14.2800
            5   C1z C    12.2949  -12.8800
            6   C1x C    11.0824  -12.1800
            7   C1x C    13.5073  -14.9800
            8   C1x C    14.7197  -14.2800
            9   C1y C    14.7197  -12.8800
            10  C1z C    13.5073  -12.1800
            11  C1y C    15.9322  -12.1800
            12  C1z C    15.9322  -10.7800
            13  C1x C    14.7197  -10.0800
            14  C1y C    13.5073  -10.7800
            15  C1x C    17.2637  -12.6126
            16  C1x C    18.0866  -11.4800
            17  C1z C    17.2637  -10.3474
            18  O5x O     8.6576  -14.9800
            19  C1a C    12.2949  -11.4800
            20  O1a O    12.2969  -10.0812
            21  C1a C    15.9322   -9.3800
            22  C5a C    17.2637   -8.5974
            23  X   F    13.5073  -13.5800
            24  O1a O    18.6160   -9.9850
            25  C1b C    18.4901   -7.8890
            26  O5a O    16.0764   -7.9120
            27  O7a O    19.7040   -8.5895
            28  C7a C    20.8819   -7.9091
            29  C1a C    22.0783   -8.5997
            30  O7a O    20.8817   -6.5102
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2


entry: D00988
name: --- - Gonadorelin hydrochloride (USP) - Factrel (TN)
formula: C55H75N17O13. 2HCl
activity: Gonad-stimulating principle
remark: Therapeutic category: 2499
kcf:
ATOM        87
            1   X   Cl   49.2104  -15.9794
            2   C8y C    29.0528  -15.9435
            3   C8y C    28.6120  -17.2564
            4   C8y C    30.4406  -15.9435
            5   C8x C    28.3683  -14.7152
            6   C1b C    27.4212  -17.9408
            7   C8x C    29.7371  -18.0814
            8   N4x N    30.8624  -17.2751
            9   C8x C    31.1531  -14.7527
            10  C8x C    29.0716  -13.5150
            11  C1c C    27.4307  -19.3285
            12  C8x C    30.4686  -13.5338
            13  N1b N    26.2209  -20.0224
            14  C5a C    28.6215  -20.0129
            15  C5a C    25.0302  -19.3380
            16  N1b N    29.8122  -19.3285
            17  O5a O    28.6215  -21.4008
            18  C1c C    23.8394  -20.0317
            19  O5a O    25.0302  -17.9501
            20  C1c C    31.0032  -20.0037
            21  C1b C    23.8394  -21.4101
            22  N1b N    22.6391  -19.3472
            23  C5a C    32.2128  -19.3192
            24  C1b C    31.0125  -21.3913
            25  C8y C    25.0397  -22.0947
            26  C5a C    21.4389  -20.0412
            27  N1b N    33.3943  -19.9944
            28  O5a O    32.2128  -17.9313
            29  O1a O    32.2128  -22.0759
            30  C8x C    26.3419  -21.6384
            31  N5x N    25.0858  -23.4874
            32  C1y C    20.2574  -19.3472
            33  O5a O    21.4389  -21.4288
            34  C1c C    34.5946  -19.3097
            35  N4x N    27.1974  -22.7220
            36  C8x C    26.4119  -23.8802
            37  N1x N    20.2341  -17.9719
            38  C1x C    18.9488  -19.7737
            39  C1b C    34.5946  -17.9220
            40  C5a C    35.8041  -19.9944
            41  C5x C    18.9370  -17.5670
            42  C1x C    18.1451  -18.6836
            43  C8y C    35.8041  -17.2188
            44  N1b N    36.9855  -19.2909
            45  O5a O    35.8041  -21.3725
            46  O5x O    18.4964  -16.2405
            47  C8x C    36.9855  -17.9220
            48  C8x C    35.7853  -15.8309
            49  C1b C    38.1855  -19.9849
            50  C8x C    38.1855  -17.2188
            51  C8x C    36.9760  -15.1465
            52  C5a C    39.3766  -19.2909
            53  C8y C    38.1855  -15.8309
            54  N1b N    40.5770  -19.9756
            55  O5a O    39.3766  -17.9125
            56  O1a O    39.3766  -15.1370
            57  C1c C    41.7677  -19.2909
            58  C5a C    42.9773  -19.9569
            59  C1b C    41.7677  -17.9033
            60  N1b N    44.1775  -19.2817
            61  O5a O    42.9773  -21.3540
            62  C1c C    42.9773  -17.2001
            63  C1c C    45.3590  -19.9569
            64  C1a C    42.9680  -15.8122
            65  C1a C    44.1775  -17.9033
            66  C5a C    46.5593  -19.2722
            67  C1b C    45.3590  -21.3540
            68  N1y N    47.6938  -19.9569
            69  O5a O    46.5593  -17.8938
            70  C1b C    44.1775  -22.0290
            71  C1y C    49.0814  -19.9194
            72  C1x C    47.3000  -21.2790
            73  C1b C    44.1775  -23.4168
            74  C1x C    49.5410  -21.2227
            75  C5a C    50.2817  -19.2254
            76  C1x C    48.4345  -22.0665
            77  N1b N    42.9680  -24.1105
            78  N1b N    51.4727  -19.9194
            79  O5a O    50.2817  -17.8375
            80  C2c C    41.7582  -23.4168
            81  C1b C    51.4537  -22.8166
            82  N1a N    41.7582  -22.0197
            83  N2a N    40.5487  -24.1105
            84  C5a C    50.2537  -23.5106
            85  N1a N    50.2537  -24.8890
            86  O5a O    49.0534  -22.8166
            87  X   Cl   49.2104  -15.9794
BOND        90
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    9  12 2
            11   11  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   14  17 2
            16   15  18 1
            17   15  19 2
            18   16  20 1
            19   18  21 1
            20   18  22 1
            21   20  23 1
            22   20  24 1
            23   21  25 1
            24   22  26 1
            25   23  27 1
            26   23  28 2
            27   24  29 1
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   26  33 2
            32   27  34 1
            33   30  35 1
            34   31  36 2
            35   32  37 1
            36   32  38 1
            37   34  39 1
            38   34  40 1
            39   37  41 1
            40   38  42 1
            41   39  43 1
            42   40  44 1
            43   40  45 2
            44   41  46 2
            45   43  47 2
            46   43  48 1
            47   44  49 1
            48   47  50 1
            49   48  51 2
            50   49  52 1
            51   50  53 2
            52   52  54 1
            53   52  55 2
            54   53  56 1
            55   54  57 1
            56   57  58 1
            57   57  59 1
            58   58  60 1
            59   58  61 2
            60   59  62 1
            61   60  63 1
            62   62  64 1
            63   62  65 1
            64   63  66 1
            65   63  67 1
            66   66  68 1
            67   66  69 2
            68   67  70 1
            69   68  71 1
            70   68  72 1
            71   70  73 1
            72   71  74 1
            73   71  75 1
            74   72  76 1
            75   73  77 1
            76   75  78 1
            77   75  79 2
            78   77  80 1
            79   78  81 1
            80   80  82 1
            81   80  83 2
            82   81  84 1
            83   84  85 1
            84   84  86 2
            85    7   8 1
            86   10  12 1
            87   35  36 1
            88   41  42 1
            89   51  53 1
            90   74  76 1


entry: D00989
name: --- - Leuprorelin acetate (JAN) - Leuprolide acetate (USAN) - Lupron (TN)
formula: C59H84N16O12. C2H4O2
activity: Antineoplastic; LHRH agonist
remark: Therapeutic category: 2499
kcf:
ATOM        91
            1   C6a C    17.2659  -15.4940
            2   C1a C    16.0590  -16.1931
            3   O6a O    18.4631  -16.1834
            4   O6a O    17.2562  -14.1051
            5   C8y C    14.3385   -7.1743
            6   C8y C    14.7429   -5.8670
            7   C1b C    13.1629   -7.8703
            8   C8x C    15.4578   -7.9643
            9   C8y C    16.1067   -5.8482
            10  C8x C    14.0469   -4.6915
            11  C1c C    13.1818   -9.5965
            12  N4x N    16.5487   -7.1366
            13  C8x C    16.7743   -4.6631
            14  C8x C    14.7148   -3.4971
            15  N1b N    12.0062  -10.2830
            16  C5a C    14.3761  -10.2454
            17  C8x C    16.0878   -3.4876
            18  C5a C    10.8116   -9.6153
            19  N1b N    15.5516   -9.5495
            20  O5a O    14.3169  -11.6091
            21  C1c C     9.6361  -10.3018
            22  O5a O    10.7822   -8.2423
            23  C1c C    16.7366  -10.2077
            24  C1b C     9.6561  -12.5749
            25  N1b N     8.4417   -9.6437
            26  C5a C    17.9217   -9.5212
            27  C1b C    16.7555  -11.5902
            28  C8y C    10.9193  -13.2614
            29  C5a C     7.2659  -10.3394
            30  N1b N    19.1257  -10.1984
            31  O5a O    17.9030   -8.1386
            32  O1a O    17.9501  -12.2582
            33  C1y C     6.0716   -9.6718
            34  O5a O     7.2848  -11.7126
            35  C1c C    20.3011   -9.4931
            36  C1x C     4.8301  -10.2360
            37  N1x N     5.9118   -8.3080
            38  C1b C    20.3107   -8.1294
            39  C5a C    21.5051  -10.1704
            40  C1x C     3.8990   -9.2392
            41  C5x C     4.5950   -8.0446
            42  C8y C    21.4175   -7.4145
            43  N1b N    22.6994   -9.4836
            44  O5a O    21.5238  -11.5621
            45  O5x O     4.0026   -6.8033
            46  C8x C    22.6994   -8.0918
            47  C8x C    21.4486   -6.0415
            48  C1c C    23.9129  -10.1704
            49  C8x C    23.8857   -7.3864
            50  C8x C    22.6432   -5.3455
            51  C5a C    25.1072   -9.4647
            52  C1b C    23.9221  -12.4963
            53  C8y C    23.8564   -6.0132
            54  N1b N    26.3110  -10.1515
            55  O5a O    25.1570   -8.0918
            56  O1a O    25.0319   -5.3079
            57  C1c C    27.4773   -9.4459
            58  C5a C    28.6620  -10.1231
            59  C1b C    27.5285   -7.6698
            60  N1b N    29.8660   -9.4366
            61  O5a O    28.6217  -11.5152
            62  C1c C    28.6340   -6.9741
            63  C1c C    31.0698  -10.1231
            64  C1a C    28.6340   -5.6008
            65  C1a C    29.8379   -7.6606
            66  C5a C    32.2642   -9.4082
            67  C1b C    31.0698  -11.4964
            68  N1y N    33.4681  -10.0762
            69  O5a O    32.2642   -8.0257
            70  C1b C    29.8848  -12.1733
            71  C1y C    34.8318  -10.0762
            72  C1x C    33.0448  -11.3834
            73  C1b C    29.8848  -13.5466
            74  C1x C    35.2551  -11.3834
            75  C5a C    36.1298   -9.3709
            76  C1x C    34.1453  -12.1828
            77  N1b N    28.6997  -14.2331
            78  N1b N    37.3805  -10.1420
            79  O5a O    36.0879   -7.8942
            80  C2c C    27.5242  -13.5466
            81  C1b C    37.3618  -11.6091
            82  N1a N    27.5150  -12.1828
            83  N2a N    26.3487  -14.2427
            84  C1a C    38.5330  -12.3157
            85  C1c C    22.7338  -13.1942
            86  C1a C    21.5527  -12.5244
            87  C1a C    22.7445  -14.6014
            88  C8x C    11.0975  -14.6187
            89  N5x N    12.4435  -14.8686
            90  C8x C    13.0971  -13.6658
            91  N4x N    12.1551  -12.6724
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 2
            7     6   9 2
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12   10  14 2
            13   11  15 1
            14   11  16 1
            15   13  17 2
            16   15  18 1
            17   16  19 1
            18   16  20 2
            19   18  21 1
            20   18  22 2
            21   19  23 1
            22   21  24 1
            23   21  25 1
            24   23  26 1
            25   23  27 1
            26   24  28 1
            27   25  29 1
            28   26  30 1
            29   26  31 2
            30   27  32 1
            31   29  33 1
            32   29  34 2
            33   30  35 1
            34   33  36 1
            35   33  37 1
            36   35  38 1
            37   35  39 1
            38   36  40 1
            39   37  41 1
            40   38  42 1
            41   39  43 1
            42   39  44 2
            43   41  45 2
            44   42  46 2
            45   42  47 1
            46   43  48 1
            47   46  49 1
            48   47  50 2
            49   48  51 1
            50   48  52 1
            51   49  53 2
            52   51  54 1
            53   51  55 2
            54   53  56 1
            55   54  57 1
            56   57  58 1
            57   57  59 1
            58   58  60 1
            59   58  61 2
            60   59  62 1
            61   60  63 1
            62   62  64 1
            63   62  65 1
            64   63  66 1
            65   63  67 1
            66   66  68 1
            67   66  69 2
            68   67  70 1
            69   68  71 1
            70   68  72 1
            71   70  73 1
            72   71  74 1
            73   71  75 1
            74   72  76 1
            75   73  77 1
            76   75  78 1
            77   75  79 2
            78   77  80 1
            79   78  81 1
            80   80  82 1
            81   80  83 2
            82    9  12 1
            83   14  17 1
            84   40  41 1
            85   50  53 1
            86   74  76 1
            87   81  84 1
            88   52  85 1
            89   85  86 1
            90   85  87 1
            91   28  88 2
            92   88  89 1
            93   89  90 2
            94   90  91 1
            95   28  91 1


entry: D00990
name: --- - Nafarelin acetate (JAN/USAN) - Synarel (TN)
formula: C66H83N17O13. (C2H4O2)x. yH2O
activity: LARH agonist
remark: Therapeutic category: 2499
kcf:
ATOM        101
            1   C8y C    12.2347   -9.7877
            2   C8y C    12.6408   -8.4645
            3   C1b C    11.0424  -10.4746
            4   C8x C    13.3651  -10.5869
            5   C8y C    14.0143   -8.4586
            6   C8x C    11.9481   -7.2908
            7   C1c C    11.0424  -11.8540
            8   N4x N    14.4638   -9.7630
            9   C8x C    14.6883   -7.2533
            10  C8x C    12.6092   -6.0857
            11  N1b N     9.8503  -12.5467
            12  C5a C    12.2347  -12.5467
            13  C8x C    13.9957   -6.0671
            14  C5a C     8.6579  -11.8540
            15  N1b N    13.4272  -11.8540
            16  O5a O    12.2347  -13.9202
            17  C1c C     7.4656  -12.5467
            18  O5a O     8.6579  -10.4746
            19  C1c C    14.6193  -12.5467
            20  C1b C     7.4656  -13.9202
            21  N1b N     6.2735  -11.8540
            22  C5a C    15.8246  -11.8540
            23  C1b C    14.6193  -13.9202
            24  C8y C     8.6579  -14.6071
            25  C5a C     5.0811  -12.5467
            26  N1b N    17.0109  -12.5467
            27  O5a O    15.8246  -10.4746
            28  O1a O    15.8246  -14.6071
            29  C8x C     9.9192  -14.0641
            30  N5x N     8.8019  -15.9995
            31  C1y C     3.8831  -11.8540
            32  O5a O     5.0811  -13.9202
            33  C1c C    18.2032  -11.8540
            34  N4x N    10.8365  -15.0880
            35  C8x C    10.1568  -16.2931
            36  C1x C     2.6334  -12.4227
            37  N1x N     3.7391  -10.4746
            38  C1b C    18.2032  -10.4746
            39  C5a C    19.4141  -12.5467
            40  C1x C     1.7334  -11.3860
            41  C5x C     2.3971  -10.1937
            42  C8y C    19.4141   -9.7877
            43  N1b N    20.5875  -11.8540
            44  O5a O    19.3954  -13.7647
            45  O5x O     1.8385   -8.9264
            46  C8x C    20.5875  -10.4746
            47  C8x C    19.3954   -8.4083
            48  C1c C    21.7988  -12.5467
            49  C8x C    21.7800   -9.7877
            50  C8x C    20.5875   -7.7215
            51  C1b C    21.8174  -14.7254
            52  C5a C    22.9909  -11.8540
            53  C8y C    21.7800   -8.4083
            54  C8y C    20.6251  -15.4191
            55  N1b N    24.1831  -12.5467
            56  O5a O    22.9909  -10.4746
            57  O1a O    22.9723   -7.7215
            58  C8x C    20.6251  -16.7857
            59  C8x C    19.4328  -14.7254
            60  C1c C    25.3756  -11.8540
            61  C8y C    19.4328  -17.4854
            62  C8x C    18.2406  -15.4191
            63  C5a C    26.5677  -12.5467
            64  C1b C    25.3756  -10.4746
            65  C8y C    18.2406  -16.7857
            66  C8x C    19.4328  -18.8648
            67  N1b N    27.7730  -11.8540
            68  O5a O    26.5677  -13.9202
            69  C1c C    26.5677   -9.7877
            70  C8x C    17.0669  -17.4854
            71  C8x C    18.2406  -19.5576
            72  C1c C    28.9651  -12.5467
            73  C1a C    27.7730  -10.4746
            74  C1a C    26.5677   -8.4083
            75  C8x C    17.0669  -18.8521
            76  C5a C    30.1574  -11.8540
            77  C1b C    28.9651  -13.9202
            78  N1y N    31.3498  -12.5467
            79  O5a O    30.1574  -10.4746
            80  C1b C    27.7730  -14.6071
            81  C1y C    32.7233  -12.5725
            82  C1x C    30.9190  -13.8641
            83  C1b C    27.7730  -15.9995
            84  C1x C    33.1538  -13.8771
            85  C5a C    33.9157  -11.8669
            86  C1x C    32.0305  -14.6692
            87  N1b N    26.5677  -16.6862
            88  N1b N    35.1078  -12.5725
            89  O5a O    33.9157  -10.4932
            90  C2c C    25.3756  -15.9995
            91  C1b C    35.1640  -15.4870
            92  N1a N    25.3756  -14.6071
            93  N2a N    24.1831  -16.6862
            94  C5a C    33.9717  -16.1867
            95  N1a N    33.9717  -17.5663
            96  O5a O    32.7607  -15.4870
            97  C6a C    40.0089  -12.4980
            98  C1a C    38.7980  -13.2094
            99  O6a O    41.2198  -13.2094
            100 O6a O    39.9960  -11.0927
            101 O0  O    45.8674  -12.3616
BOND        106
            1     1   4 2
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 2
            8     7  11 1
            9     7  12 1
            10    9  13 2
            11   11  14 1
            12   12  15 1
            13   12  16 2
            14   14  17 1
            15   14  18 2
            16   15  19 1
            17   17  20 1
            18   17  21 1
            19   19  22 1
            20   19  23 1
            21   20  24 1
            22   21  25 1
            23   22  26 1
            24   22  27 2
            25   23  28 1
            26   24  29 2
            27   24  30 1
            28   25  31 1
            29   25  32 2
            30   26  33 1
            31   29  34 1
            32   30  35 2
            33   31  36 1
            34   31  37 1
            35   33  38 1
            36   33  39 1
            37   36  40 1
            38   37  41 1
            39   38  42 1
            40   39  43 1
            41   39  44 2
            42   41  45 2
            43   42  46 2
            44   42  47 1
            45   43  48 1
            46   46  49 1
            47   47  50 2
            48   48  51 1
            49   48  52 1
            50   49  53 2
            51   51  54 1
            52   52  55 1
            53   52  56 2
            54   53  57 1
            55   54  58 2
            56   54  59 1
            57   55  60 1
            58   58  61 1
            59   59  62 2
            60   60  63 1
            61   60  64 1
            62   61  65 2
            63   61  66 1
            64   63  67 1
            65   63  68 2
            66   64  69 1
            67   65  70 1
            68   66  71 2
            69   67  72 1
            70   69  73 1
            71   69  74 1
            72   70  75 2
            73   72  76 1
            74   72  77 1
            75   76  78 1
            76   76  79 2
            77   77  80 1
            78   78  81 1
            79   78  82 1
            80   80  83 1
            81   81  84 1
            82   81  85 1
            83   82  86 1
            84   83  87 1
            85   85  88 1
            86   85  89 2
            87   87  90 1
            88   88  91 1
            89   90  92 1
            90   90  93 2
            91   91  94 1
            92   94  95 1
            93   94  96 2
            94    5   8 1
            95   10  13 1
            96   34  35 1
            97   40  41 1
            98   50  53 1
            99   62  65 1
            100  71  75 1
            101  84  86 1
            102   1   2 1
            103   1   3 1
            104  97  98 1
            105  97  99 1
            106  97 100 2


entry: D00991
name: --- - Aurothioglucose (USP) - Solganal (TN)
formula: C6H11AuO5S
activity: Antirheumatic
remark: Same as: C08193 Therapeutic category: 4420
kcf:
ATOM        13
            1   C1y C    19.9992  -15.9966
            2   O2x O    21.2157  -15.2923
            3   C1y C    19.9992  -17.3937
            4   C1b C    18.7825  -15.2923
            5   C1y C    22.4208  -15.9966
            6   C1y C    21.2157  -18.0923
            7   O1a O    18.7825  -18.0923
            8   O1a O    17.5716  -15.9908
            9   C1y C    22.4208  -17.3937
            10  S2a S    23.6375  -15.2923
            11  O1a O    21.2157  -19.4895
            12  O1a O    23.6375  -18.0923
            13  Z   Au   24.8425  -15.9966
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: D00992
name: --- - Sodium aurothiomalate (JP15) - Gold sodium thiomalate (USP) - Myochrysine (TN)
formula: C4H3AuO4S. xNa. 2-xH
activity: Antirheumatic
remark: Therapeutic category: 4420
kcf:
ATOM        11
            1   C1c C    17.4192  -17.1543
            2   C1b C    16.2035  -16.4533
            3   C6a C    18.6289  -16.4533
            4   S2a S    17.4192  -18.5570
            5   C6a C    14.9925  -17.1543
            6   O6a O    18.6289  -15.0566
            7   O0  O    19.8444  -17.1543 #-
            8   Z   Au   18.6289  -19.2533
            9   O6a O    14.9925  -18.5570
            10  O0  O    13.7827  -16.4533 #-
            11  Z   Na   23.1360  -17.1945 #+
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1


entry: D00994
name: --- - Edrophonium chloride (JP15/USP) - Tensilon (TN)
formula: C10H16NO. Cl
activity: Antidote [to curare principles]; Diagnostic aid [myasthenia gravis]
remark: Therapeutic category: 7229
kcf:
ATOM        13
            1   C8y C    29.0557  -15.9073
            2   N1d N    29.0557  -14.5746 #+
            3   C8x C    27.8982  -16.5737
            4   C8x C    30.2072  -16.5737
            5   C1b C    29.0557  -13.0780
            6   C1a C    27.4364  -14.5569
            7   C1a C    30.5988  -14.5569
            8   C8y C    27.8982  -17.9006
            9   C8x C    30.2072  -17.9006
            10  C1a C    27.7931  -12.2772
            11  C8x C    29.0557  -18.5670
            12  O1a O    26.7524  -18.5670
            13  X   Cl   33.4339  -16.4685 #-
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  11 2


entry: D00996
name: --- - Epinephrine hydrochloride (JAN) - Adrenalin chloride (TN)
formula: C9H13NO3. HCl
remark: Therapeutic category: 2451
kcf:
ATOM        14
            1   X   Cl   16.4509  -13.8031
            2   C8y C    10.1428  -11.1333
            3   C8x C    10.1428  -12.5484
            4   C8x C     8.9257  -10.4344
            5   C1c C    11.3483  -10.4344
            6   C8x C     8.9257  -13.2589
            7   C8y C     7.7142  -11.1333
            8   C1b C    12.5596  -11.1275
            9   O1a O    11.3483   -9.0368
            10  C8y C     7.7142  -12.5484
            11  N1b N    13.7591  -10.4287
            12  O1a O     6.5030  -13.2356
            13  O1a O     6.5077  -10.4365
            14  C1a C    14.9684  -11.1206
BOND        13
            1     2   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Up
            7     6  10 2
            8     8  11 1
            9    10  12 1
            10    7  10 1
            11    7  13 1
            12    2   3 2
            13   11  14 1


entry: D00997
name: --- - Tolazoline hydrochloride (JAN/USP) - Priscoline (TN)
formula: C10H12N2. HCl
activity: Vasodilator [peripheral]
remark: Therapeutic category: 1234
kcf:
ATOM        13
            1   C8y C    24.4434  -17.2413
            2   C1b C    23.2369  -16.5325
            3   C8x C    24.4317  -18.6467
            4   C8x C    25.6675  -16.5619
            5   C2y C    22.0245  -17.2178
            6   C8x C    25.6381  -19.3555
            7   C8x C    26.8739  -17.2762
            8   N1x N    20.7538  -16.6263
            9   N2x N    21.8664  -18.6000
            10  C8x C    26.8622  -18.6644
            11  C1x C    19.7991  -17.6628
            12  C1x C    20.4902  -18.8811
            13  X   Cl   30.0541  -17.8795
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    7  10 2
            13   11  12 1


entry: D00998
name: --- - Neostigmine methylsulfate (JP15/USP) - Prostigmin (TN)
formula: C12H19N2O2. CH3SO4
activity: Cholinergic
remark: Therapeutic category: 1233
comment: Component of Miopin (TN)
kcf:
ATOM        22
            1   C8y C    21.6932  -17.0217
            2   C8x C    22.9128  -16.3157
            3   C8x C    21.6932  -18.4279
            4   O7a O    20.4737  -16.3214
            5   C8y C    24.1207  -17.0217
            6   C8x C    22.9128  -19.1281
            7   C7a C    19.2600  -17.0274
            8   C8x C    24.1207  -18.4221
            9   N1d N    25.3402  -16.3157 #+
            10  N1c N    18.0405  -16.3274
            11  O7a O    19.2600  -18.4338
            12  C1a C    26.7988  -15.3937
            13  C1a C    24.6750  -15.2537
            14  C1a C    26.1630  -17.5234
            15  C1a C    16.8326  -17.0334
            16  C1a C    18.0405  -14.9210
            17  S4a S    32.7856  -17.4302
            18  O2a O    31.4201  -17.4243
            19  O3c O    32.7739  -18.7022
            20  O3c O    32.7272  -15.8138
            21  O0  O    34.1686  -17.4302 #-
            22  C1a C    30.6791  -16.3389
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
            17   17  18 1
            18   17  19 2
            19   17  20 2
            20   17  21 1
            21   18  22 1


