# drugs

entry: D02345
name: --- - Cefoxitin (USAN)
formula: C16H17N3O7S2
activity: Antibacterial
remark: Same as: C06887 Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporin
kcf:
ATOM        28
            1   C1y C    29.4154  -15.3449
            2   N1y N    29.4154  -16.7127
            3   C2y C    30.6000  -17.3964
            4   C2y C    31.7845  -16.7127
            5   C1x C    31.7845  -15.3449
            6   S2x S    30.6000  -14.6611
            7   C1z C    28.0476  -15.3449
            8   C5x C    28.0476  -16.7127
            9   N1b N    26.8633  -14.6611
            10  C5a C    25.6788  -15.3449
            11  O5a O    25.6788  -16.7127
            12  O5x O    26.8633  -17.3964
            13  C1b C    24.4943  -14.6611
            14  C1b C    32.9871  -17.4074
            15  C6a C    30.6000  -18.7640
            16  O6a O    29.3990  -19.4575
            17  O6a O    31.7678  -19.4383
            18  O2a O    28.0476  -13.1561
            19  C1a C    29.2296  -12.4736
            20  O7a O    34.1771  -16.7209
            21  C7a C    35.3803  -17.4162
            22  N1a N    36.5643  -16.7333
            23  O7a O    35.3800  -18.8297
            24  C8y C    23.2996  -15.3504
            25  S2x S    22.1731  -14.5147
            26  C8x C    21.0322  -15.3260
            27  C8x C    21.4512  -16.6618
            28  C8x C    22.8511  -16.6761
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: D02346
name: --- - Lincomycin hydrochloride (JP15/USP) - Lincocin (TN) - LCM
formula: C18H34N2O6S. H2O. HCl
activity: Antibacterial
remark: Same as: C14002 Therapeutic category: 6112
kcf:
ATOM        29
            1   X   Cl   42.2026  -19.1151
            2   O0  O    45.2623  -19.1151
            3   C1y C    33.7529  -17.8570
            4   C1c C    32.5531  -17.1614
            5   O2x O    34.9700  -17.1614
            6   C1y C    33.7529  -19.2480
            7   N1b N    31.3475  -17.8570
            8   C1c C    32.5415  -15.4923
            9   C1y C    36.1698  -17.8570
            10  C1y C    34.9700  -19.9436
            11  O1a O    32.5531  -19.9493
            12  C5a C    30.1363  -17.1673
            13  C1a C    33.7356  -14.7851
            14  O1a O    31.3300  -14.8026
            15  C1y C    36.1698  -19.2480
            16  S2a S    37.3813  -17.1614
            17  O1a O    34.9700  -21.3463
            18  C1y C    28.9248  -17.8570
            19  O5a O    30.1363  -15.7762
            20  O1a O    37.3813  -19.9436
            21  C1a C    38.5869  -17.8570
            22  C1x C    29.3537  -19.1728
            23  N1y N    27.5453  -17.8570
            24  C1y C    28.2349  -19.9841
            25  C1x C    27.1222  -19.1728
            26  C1a C    26.7280  -16.7383
            27  C1b C    28.2349  -21.3695
            28  C1b C    27.0295  -22.0535
            29  C1a C    25.8239  -21.3579
BOND        28
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     4   7 1 #Down
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Down
            12    9  15 1
            13    9  16 1 #Down
            14   10  17 1 #Up
            15   18  12 1 #Down
            16   12  19 2
            17   15  20 1 #Down
            18   16  21 1
            19   18  22 1
            20   18  23 1
            21   22  24 1
            22   23  25 1
            23   23  26 1
            24   24  27 1 #Up
            25   27  28 1
            26   28  29 1
            27   10  15 1
            28   24  25 1


entry: D02347
name: --- - Dantrolene (USAN)
formula: C14H10N4O5
activity: Relaxant [skeletal muscle]
remark: Same as: C06939 Therapeutic category: 1229
kcf:
ATOM        23
            1   C8y C    15.5572  -14.7001
            2   C8y C    14.3407  -14.0007
            3   O2x O    16.6972  -13.8713
            4   C8x C    15.9920  -16.0399
            5   C8x C    13.1243  -14.7001
            6   C8x C    14.3407  -12.5904
            7   C8y C    17.8373  -14.7001
            8   C8x C    17.4023  -16.0399
            9   C8x C    11.9079  -14.0007
            10  C8x C    13.1243  -11.8911
            11  C2b C    19.0535  -14.0007
            12  C8y C    11.9079  -12.5904
            13  N2b N    20.2759  -14.7001
            14  N2b N    10.6857  -11.8911 #+
            15  N1y N    21.6330  -14.0007
            16  O3a O     9.4224  -12.6842
            17  O0  O    10.6915  -10.4808 #-
            18  C1x C    22.7850  -14.5648
            19  C5x C    21.6450  -12.5904
            20  C5x C    23.7252  -13.5190
            21  N1x N    23.0669  -12.3025
            22  O5x O    20.6049  -11.9315
            23  O5x O    25.0300  -13.5251
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 2
            23    7   8 2
            24   10  12 1
            25   20  21 1


entry: D02348
name: --- - Dicloxacillin (USAN)
formula: C19H17Cl2N3O5S
activity: Antibacterial
remark: Same as: C06950 Therapeutic category: 6111
comment: penicillinase-resistant penicillin
kcf:
ATOM        30
            1   C1y C    27.5483  -13.9150
            2   C5x C    27.5483  -15.2792
            3   N1y N    28.9125  -15.2792
            4   C1y C    28.9125  -13.9150
            5   C1y C    30.2085  -15.6884
            6   C1z C    31.0270  -14.5971
            7   S2x S    30.2085  -13.5058
            8   C1a C    31.9819  -15.5520
            9   C1a C    31.9819  -13.6422
            10  C6a C    30.6859  -17.0526
            11  O6a O    32.0501  -17.0526
            12  O6a O    29.8674  -18.1440
            13  N1b N    26.3888  -13.2329
            14  C5a C    25.2292  -13.9150
            15  O5x O    26.3888  -15.9613
            16  O5a O    25.2292  -15.2792
            17  C8y C    24.0015  -13.2329
            18  C8y C    24.0015  -11.8688
            19  O2x O    22.7040  -11.4472
            20  N5x N    21.9022  -12.5508
            21  C8y C    22.7040  -13.6545
            22  C8y C    22.7040  -16.2464
            23  C8y C    21.5291  -16.9248
            24  C8x C    21.5290  -18.2890
            25  C8x C    22.7104  -18.9710
            26  C8x C    23.8854  -18.2928
            27  C8y C    23.8854  -16.9286
            28  C1a C    25.1051  -11.0669
            29  X   Cl   20.3568  -16.2478
            30  X   Cl   25.0568  -16.2521
BOND        33
            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   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1


entry: D02349
name: --- - Dipivefrin (USAN) - Dipivefrine
formula: C19H29NO5
activity: Adrenergic [ophthalmic]
remark: Same as: C06963 Therapeutic category: 1311
kcf:
ATOM        25
            1   C8y C    21.7718  -17.0060
            2   C8y C    22.9823  -16.3078
            3   C8x C    21.7718  -18.3970
            4   O7a O    20.5671  -16.3078
            5   C8x C    24.1811  -17.0060
            6   O7a O    22.9823  -14.9168
            7   C8y C    22.9823  -19.0954
            8   C7a C    19.3624  -17.0060
            9   C8x C    24.1811  -18.3970
            10  C7a C    24.1927  -14.2243
            11  C1c C    22.9823  -20.4863
            12  C1d C    18.1578  -16.3078
            13  O7a O    19.3624  -18.3970
            14  C1d C    25.3974  -14.9227
            15  O7a O    24.1927  -12.8276
            16  C1b C    24.1927  -21.1789
            17  O1a O    21.7777  -21.1847
            18  C1a C    16.8542  -16.7674
            19  C1a C    18.1401  -15.1322
            20  C1a C    18.1180  -17.8732
            21  C1a C    26.6370  -14.1951
            22  C1a C    25.4209  -16.1856
            23  C1a C    25.3915  -13.0597
            24  N1b N    25.3974  -20.4805
            25  C1a C    26.6487  -21.2720
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 1
            23   16  24 1
            24   24  25 1
            25    7   9 2


entry: D02350
name: --- - Fenoprofen (USAN)
formula: C15H14O3
activity: Anti-inflammatory; Analgesic
remark: Same as: C06997 Therapeutic category: 1149
kcf:
ATOM        18
            1   C8y C    31.9200  -13.2300
            2   C8x C    31.9200  -14.5600
            3   O2a O    30.7300  -12.5300
            4   C8x C    33.1800  -12.5300
            5   C8y C    33.1800  -15.3300
            6   C8y C    29.5400  -13.2300
            7   C8x C    34.3700  -13.2300
            8   C8x C    34.3700  -14.5600
            9   C1c C    33.1800  -16.7300
            10  C8x C    28.3500  -12.5300
            11  C8x C    29.5400  -14.5600
            12  C6a C    34.3700  -17.3600
            13  C1a C    31.9200  -17.3600
            14  C8x C    27.0900  -13.2300
            15  C8x C    28.3500  -15.3300
            16  O6a O    35.5600  -16.7300
            17  O6a O    34.3700  -18.7600
            18  C8x C    27.0900  -14.6300
BOND        19
            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


entry: D02351
name: --- - Mafenide (USAN)
formula: C7H10N2O2S
activity: Antibacterial
remark: Same as: C07106
kcf:
ATOM        12
            1   C8y C    20.1437  -17.4133
            2   C8x C    21.2866  -16.7343
            3   C8x C    20.1496  -18.7535
            4   S4a S    18.9775  -16.7459
            5   C8x C    22.4412  -17.4073
            6   C8x C    21.2982  -19.4148
            7   N1a N    19.8244  -15.3942
            8   O3c O    17.6663  -16.0091
            9   O3c O    18.1305  -18.2081
            10  C8y C    22.4412  -18.7418
            11  C1b C    23.6074  -19.4091
            12  N1a N    24.7563  -18.7361
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1


entry: D02352
name: --- - Cefaclor (USP) - Cefaclor monohydrate - Ceclor (TN)
formula: C15H14ClN3O4S. H2O
activity: Antibacterial
remark: Therapeutic category: 6132
comment: semisynthetic cephalosporin: intermediate spectrum cephalosporins
kcf:
ATOM        25
            1   C1y C    29.3164  -14.8915
            2   N1y N    29.3164  -16.2906
            3   C2y C    30.5281  -16.9900
            4   C2y C    31.7398  -16.2906
            5   C1x C    31.7398  -14.8915
            6   S2x S    30.5281  -14.1919
            7   C1y C    27.9173  -14.8915
            8   C5x C    27.9173  -16.2906
            9   N1b N    26.7057  -14.1919
            10  C5a C    25.4938  -14.8915
            11  O5a O    25.4938  -16.2906
            12  O5x O    26.7057  -16.9900
            13  C1c C    24.2822  -14.1919
            14  X   Cl   32.9701  -17.0012
            15  C6a C    30.5281  -18.3890
            16  O6a O    29.2996  -19.0984
            17  O6a O    31.7228  -19.0789
            18  C8y C    23.0510  -14.9031
            19  C8x C    21.8409  -14.2044
            20  C8x C    20.6307  -14.9031
            21  C8x C    20.6307  -16.3005
            22  C8x C    21.8409  -16.9992
            23  C8x C    23.0510  -16.3005
            24  N1a N    24.2822  -12.7883
            25  O0  O    34.7200  -15.0500
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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


entry: D02353
name: --- - Cefadroxil (USP) - Duricef (TN)
formula: C16H17N3O5S. H2O
activity: Antibacterial
remark: Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        26
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8y C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
            25  O1a O    20.3421  -16.9928
            26  O0  O    35.6300  -15.0500
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    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   21  25 1


entry: D02354
name: --- - Thiethylperazine (USAN)
formula: C22H29N3S2
activity: Anti-emetic
remark: Same as: C07132 Therapeutic category: 1172
kcf:
ATOM        27
            1   C8y C    21.3754  -18.5790
            2   N1y N    22.5851  -17.8778
            3   C8y C    21.3754  -19.9642
            4   C8x C    20.1657  -17.8778
            5   C8y C    23.7890  -18.5790
            6   S2x S    22.5851  -20.6712
            7   C8x C    20.1657  -20.6712
            8   C8x C    18.9559  -18.5790
            9   C8y C    23.7890  -19.9642
            10  C8x C    24.9929  -17.8778
            11  C8x C    18.9559  -19.9642
            12  C8x C    24.9929  -20.6712
            13  C8y C    26.1967  -18.5790
            14  C8x C    26.1967  -19.9642
            15  S2a S    27.4101  -17.8816
            16  C1b C    28.6292  -18.5888
            17  C1a C    29.8302  -17.8992
            18  C1b C    22.5861  -16.4502
            19  C1b C    23.8169  -15.7405
            20  C1b C    23.8176  -14.3501
            21  N1y N    25.0172  -13.6583
            22  C1x C    26.2053  -14.3451
            23  C1x C    27.4181  -13.6458
            24  N1y N    27.4188  -12.2458
            25  C1x C    26.2308  -11.5590
            26  C1x C    25.0180  -12.2583
            27  C1a C    28.6456  -11.5382
BOND        30
            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   16  17 1
            20    2  18 1
            21   18  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   21  26 1
            30   24  27 1


entry: D02355
name: --- - Tolmetin (USAN)
formula: C15H15NO3
activity: Anti-inflammatory
remark: Same as: C07149 Therapeutic category: 1149
kcf:
ATOM        19
            1   C8y C    24.9227  -18.0031
            2   C5a C    26.2112  -17.4202
            3   N4y N    23.8386  -17.1520
            4   C8x C    24.4506  -19.3148
            5   C8y C    27.4354  -18.0554
            6   O5a O    26.1645  -16.0209
            7   C8y C    22.6842  -17.9447
            8   C1a C    23.8969  -15.6832
            9   C8x C    23.0748  -19.3030
            10  C8x C    28.6248  -17.3792
            11  C8x C    27.4179  -19.4489
            12  C1b C    21.3551  -17.3734
            13  C8x C    29.8082  -18.0788
            14  C8x C    28.6071  -20.1426
            15  C6a C    20.2707  -18.0498
            16  C8y C    29.8082  -19.4663
            17  O6a O    18.8541  -17.4202
            18  O6a O    20.2707  -19.4722
            19  C1a C    31.0033  -20.1952
BOND        20
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2


entry: D02356
name: --- - Verapamil (USAN)
formula: C27H38N2O4
activity: Vasodilator [coronary]
remark: Same as: C07188 Therapeutic category: 2171
kcf:
ATOM        33
            1   C1d C    21.2293  -18.3108
            2   C8y C    20.0265  -19.0115
            3   C1b C    22.4436  -19.0056
            4   C1c C    21.2001  -16.9563
            5   C8x C    18.8122  -18.3108
            6   C8x C    20.0265  -20.4125
            7   C1b C    23.6580  -18.3049
            8   C1a C    22.4146  -16.2441
            9   C1a C    19.9916  -16.2557
            10  C8y C    17.5979  -19.0115
            11  C8x C    18.8122  -21.1190
            12  C1b C    24.8665  -18.9939
            13  C8y C    17.5979  -20.4125
            14  O2a O    16.3778  -18.3108
            15  N1c N    26.0808  -18.2991
            16  O2a O    16.3778  -21.1190
            17  C1a C    15.1634  -19.0115
            18  C1b C    27.2951  -18.9881
            19  C1a C    26.0808  -16.8455
            20  C1a C    15.1634  -20.4183
            21  C1b C    28.5094  -18.2932
            22  C8y C    29.7120  -18.9822
            23  C8x C    30.9265  -18.2815
            24  C8x C    29.6480  -20.3775
            25  C8y C    32.1351  -18.9764
            26  C8x C    30.9322  -21.0781
            27  C8y C    32.1409  -20.3716
            28  O2a O    33.3493  -18.2700
            29  O2a O    33.3610  -21.0722
            30  C1a C    34.5695  -18.9647
            31  C1a C    34.5752  -20.3658
            32  C3b C    21.2293  -19.7108
            33  N3a N    21.2293  -21.1108
BOND        34
            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     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3


entry: D02357
name: --- - Methysergide (USAN)
formula: C21H27N3O2
activity: Vasoconstrictor [specific in migraine]
remark: Same as: C07199 Therapeutic category: 2160
kcf:
ATOM        26
            1   C8y C    20.5978  -18.4180
            2   C8y C    20.5686  -17.0663
            3   C8y C    21.7339  -19.1056
            4   C8y C    19.3624  -19.1056
            5   C2y C    21.6871  -16.3904
            6   C8x C    19.3857  -16.3845
            7   C1x C    22.9284  -18.4414
            8   C8x C    21.7339  -20.4747
            9   N4y N    19.3624  -20.4747
            10  C8x C    18.2030  -18.4297
            11  C1y C    22.9284  -17.0780
            12  C2x C    21.6990  -15.0269
            13  C8x C    18.2030  -17.0663
            14  C1a C    18.3779  -21.4595
            15  N1y N    24.1169  -16.4078
            16  C1y C    22.9457  -14.3568
            17  C1x C    24.1286  -15.0443
            18  C1a C    25.2880  -17.0896
            19  C5a C    22.9398  -12.9817
            20  N1b N    24.1228  -12.3001
            21  O5a O    21.7571  -12.3001
            22  C1c C    25.2997  -12.9760
            23  C1b C    26.4824  -12.2944
            24  C1b C    25.2940  -14.3393
            25  C1a C    27.6653  -12.9703
            26  O1a O    26.4767  -15.0269
BOND        29
            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     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1


entry: D02358
name: --- - Metoprolol (USAN)
formula: C15H25NO3
activity: Anti-adrenergic [beta-receptor]
remark: Same as: C07202 Therapeutic category: 2123 2149
kcf:
ATOM        19
            1   C8y C    17.9937  -12.8132
            2   C8x C    16.7834  -13.5115
            3   C8x C    17.9937  -11.4166
            4   O2a O    19.1982  -13.5115
            5   C8x C    15.5672  -12.8132
            6   C8x C    16.7834  -10.7125
            7   C1b C    20.4086  -12.8132
            8   C8y C    15.5672  -11.4166
            9   C1c C    21.6248  -13.5056
            10  C1b C    14.3570  -10.7125
            11  C1b C    22.8350  -12.8132
            12  O1a O    21.6248  -14.9080
            13  C1b C    13.1409  -11.4166
            14  N1b N    24.0512  -13.5056
            15  O2a O    11.9304  -10.7125
            16  C1c C    25.2615  -12.8072
            17  C1a C    10.6735  -11.4574
            18  C1a C    26.4776  -13.5056
            19  C1a C    25.2615  -11.4574
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19    6   8 1


entry: D02359
name: --- - Ritodrine (USAN)
formula: C17H21NO3
activity: Relaxant [smooth muscle]
remark: Same as: C07239 Therapeutic category: 2590
kcf:
ATOM        21
            1   C8y C    22.1706  -18.9531
            2   C1c C    23.3594  -19.6524
            3   C8x C    22.1706  -17.5546
            4   C8x C    20.9119  -19.6524
            5   C1c C    24.5481  -18.9531
            6   O1a O    23.3594  -21.0509
            7   C8x C    20.9119  -16.8553
            8   C8x C    19.7232  -18.9531
            9   N1b N    25.7369  -19.7223
            10  C1a C    24.5481  -17.5546
            11  C8y C    19.7232  -17.5546
            12  C1b C    26.9956  -19.0230
            13  O1a O    18.4645  -16.8553
            14  C1b C    28.1843  -19.7223
            15  C8y C    29.3731  -19.0230
            16  C8x C    29.3730  -17.6245
            17  C8x C    30.6317  -19.7223
            18  C8x C    30.6317  -16.9252
            19  C8x C    31.8205  -19.0230
            20  C8y C    31.8205  -17.6245
            21  O1a O    33.0093  -16.9252
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8  11 2
            22   19  20 1


entry: D02360
name: --- - Sertraline
formula: C17H17Cl2N
remark: Same as: C07246 Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        20
            1   C8y C    21.8802  -16.0857
            2   C1y C    23.0855  -16.7936
            3   C8y C    21.8861  -14.6932
            4   C8x C    20.6808  -16.7878
            5   C8y C    23.0796  -18.1920
            6   C1x C    24.3083  -16.0974
            7   C1y C    23.0972  -13.9969
            8   C8x C    20.6808  -13.9912
            9   C8x C    19.4640  -16.0857
            10  C8x C    21.8744  -18.8823
            11  C8x C    24.3023  -18.8939
            12  C1x C    24.3140  -14.6990
            13  N1b N    23.1030  -12.5930
            14  C8x C    19.4640  -14.6932
            15  C8y C    21.8685  -20.2863
            16  C8x C    24.2966  -20.2980
            17  C1a C    24.3257  -11.8967
            18  C8y C    23.0738  -20.9884
            19  X   Cl   20.6517  -20.9826
            20  X   Cl   23.0678  -22.3868
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: D02361
name: --- - Propiomazine (USAN)
formula: C20H24N2OS
activity: Sedative [pre-anesthetic]
remark: Same as: C07405
kcf:
ATOM        24
            1   C8y C    21.5545  -17.6661
            2   N1y N    20.3443  -16.9620
            3   C8y C    21.5485  -19.0623
            4   C8x C    22.7528  -16.9737
            5   C8y C    19.1400  -17.6661
            6   C1b C    20.3443  -15.5717
            7   S2x S    20.3385  -19.7605
            8   C8x C    22.7528  -19.7546
            9   C8y C    23.9513  -17.6661
            10  C8y C    19.1342  -19.0623
            11  C8x C    17.9300  -16.9737
            12  C1c C    21.5485  -14.8735
            13  C8x C    23.9571  -19.0623
            14  C5a C    25.1554  -16.9620
            15  C8x C    17.9357  -19.7662
            16  C8x C    16.7315  -17.6718
            17  N1c N    21.5428  -13.4832
            18  C1a C    22.7470  -15.5717
            19  C1b C    26.3656  -17.6545
            20  O5a O    25.1497  -15.5717
            21  C8x C    16.7257  -19.0681
            22  C1a C    20.2862  -12.6979
            23  C1a C    22.7876  -12.6400
            24  C1a C    27.5699  -16.9564
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    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1


entry: D02362
name: --- - Paroxetine (USP) - Paroxetine (TN)
formula: C19H20FNO3
activity: Antidepressant
remark: Same as: C07415 Therapeutic category: 1179
comment: selective serotonin reuptake inhibitor (SSRI)
kcf:
ATOM        24
            1   C1y C    24.7626  -18.6745
            2   C1y C    23.5491  -19.3721
            3   C8y C    24.7684  -17.3611
            4   C1x C    25.9759  -19.3721
            5   C1b C    22.3356  -18.6745
            6   C1x C    23.5491  -20.7791
            7   C8x C    25.9819  -16.6634
            8   C8x C    23.5549  -16.6634
            9   C1x C    25.9759  -20.7791
            10  O2a O    21.1161  -19.3721
            11  N1x N    24.7626  -21.4766
            12  C8x C    25.9819  -15.2624
            13  C8x C    23.5549  -15.2566
            14  C8y C    19.9026  -18.6686
            15  C8y C    24.7684  -14.5589
            16  C8x C    19.9086  -17.2733
            17  C8x C    18.6951  -19.3781
            18  X   F    24.7743  -13.2982
            19  C8y C    18.7008  -16.5699
            20  C8x C    17.4816  -18.6745
            21  C8y C    17.4816  -17.2733
            22  O2x O    18.4137  -15.1456
            23  O2x O    16.4848  -16.2829
            24  C1x C    16.9657  -14.8996
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1


entry: D02364
name: --- - Lobeline
formula: C22H27NO2
remark: Same as: C07475 Therapeutic category: 2211
kcf:
ATOM        25
            1   C1y C    14.0804  -11.7887
            2   N1y N    15.2930  -12.4884
            3   C1b C    12.8675  -12.4884
            4   C1x C    14.0804  -10.3893
            5   C1y C    16.5057  -11.7945
            6   C1a C    15.2873  -14.2141
            7   C5a C    11.6548  -11.7945
            8   C1x C    15.2988   -9.6897
            9   C1b C    17.7185  -12.4884
            10  C1x C    16.5057  -10.3951
            11  C8y C    10.4596  -12.4941
            12  O5a O    11.6489  -10.3951
            13  C1c C    18.9254  -11.7887
            14  C8x C    10.4596  -13.8934
            15  C8x C     9.2468  -11.7945
            16  C8y C    20.1323  -12.4884
            17  O1a O    18.9194  -10.3893
            18  C8x C     9.2468  -14.5988
            19  C8x C     8.0283  -12.4941
            20  C8x C    20.1263  -13.8875
            21  C8x C    21.3508  -11.7945
            22  C8x C     8.0283  -13.8934
            23  C8x C    21.3391  -14.5988
            24  C8x C    22.5634  -12.4999
            25  C8x C    22.6043  -13.8992
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 2
            24   23  25 2
            25    8  10 1
            26   19  22 2
            27   24  25 1


entry: D02365
name: --- - Oxypurinol (USAN) - Oxipurinol
formula: C5H4N4O2
activity: Xanthine oxidase inhibitor
remark: Same as: C07599
kcf:
ATOM        11
            1   C8y C    24.3791  -18.3794
            2   C8y C    24.3849  -16.9657
            3   N5x N    25.6042  -19.0803
            4   N4x N    23.0361  -18.8093
            5   C8y C    25.6042  -16.2646
            6   C8x C    23.0419  -16.5237
            7   C8y C    26.8236  -18.3794
            8   N5x N    22.1644  -17.6665
            9   N5x N    26.8236  -16.9657
            10  O1a O    25.6042  -14.9509
            11  O1a O    27.9489  -19.0803
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   8 2
            12    7   9 1


entry: D02366
name: --- - Chloroquine (USP)
formula: C18H26ClN3
activity: Anti-amebic; Antimalarial
remark: Same as: C07625 Therapeutic category: 6419
kcf:
ATOM        22
            1   N1b N    26.3944  -14.2238
            2   C1c C    27.6025  -13.5295
            3   C1b C    28.8103  -14.2296
            4   C1a C    27.6083  -12.1290
            5   C1b C    30.0243  -13.5352
            6   C1b C    31.2262  -14.2355
            7   N1c N    32.4401  -13.5470
            8   C1b C    33.6479  -14.2471
            9   C1b C    32.3758  -12.1464
            10  C1a C    34.8560  -13.5527
            11  C1a C    33.5838  -11.4521
            12  C8y C    26.3921  -15.6502
            13  C8y C    25.1585  -16.3601
            14  C8y C    25.1565  -17.7569
            15  N5x N    26.3651  -18.4570
            16  C8x C    27.5988  -17.7472
            17  C8x C    27.6008  -16.3503
            18  C8x C    23.9488  -15.6617
            19  C8x C    22.7392  -16.3601
            20  C8y C    22.7392  -17.7569
            21  C8x C    23.9488  -18.4553
            22  X   Cl   21.5275  -18.4565
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   12  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  14 1
            23   20  22 1


entry: D02367
name: --- - Desogestrel (USAN)
formula: C22H30O
activity: Progestin
remark: Same as: C07629 Therapeutic category: 2478
comment: Component of Marvelon21 (TN)
kcf:
ATOM        23
            1   C1x C     5.1800  -18.5500
            2   C1x C     5.1800  -19.9500
            3   C2x C     6.3924  -20.6500
            4   C2y C     7.6049  -19.9500
            5   C1y C     7.6049  -18.5500
            6   C1x C     6.3924  -17.8500
            7   C1x C     8.8173  -20.6500
            8   C1x C    10.0297  -19.9500
            9   C1y C    10.0297  -18.5500
            10  C1y C     8.8173  -17.8500
            11  C1y C    11.2422  -17.8500
            12  C1z C    11.2422  -16.4500
            13  C1x C    10.0297  -15.7500
            14  C2y C     8.8173  -16.4500
            15  C1x C    12.5737  -18.2826
            16  C1x C    13.3966  -17.1500
            17  C1z C    12.5737  -16.0174
            18  C2a C     7.6069  -15.7512
            19  C3b C    13.9800  -15.7944
            20  C1b C    11.2422  -15.0500
            21  O1a O    12.5737  -14.6174
            22  C1a C    10.1280  -14.2402
            23  C3a C    15.3800  -15.7944
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   14  18 2
            22   17  19 1 #Down
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   20  22 1
            26   19  23 3


entry: D02368
name: --- - Gemcitabine (USAN)
formula: C9H11F2N3O4
activity: Antineoplastic
remark: Same as: C07650 Therapeutic category: 4224
kcf:
ATOM        18
            1   C1z C    29.4946  -16.8597
            2   C1y C    29.9304  -15.5288
            3   O2x O    28.7945  -14.7027
            4   C1y C    27.6588  -15.5288
            5   C1y C    28.0944  -16.8597
            6   N4y N    31.2626  -15.0981
            7   C1b C    26.3266  -15.0981
            8   O1a O    27.2727  -17.9933
            9   X   F    29.4805  -18.2596
            10  X   F    30.8382  -17.2201
            11  C8x C    31.2626  -13.6978
            12  C8y C    32.4781  -15.7981
            13  N5x N    33.6864  -15.0981
            14  C8y C    33.6864  -13.6978
            15  C8x C    32.4781  -12.9978
            16  O5x O    32.4798  -17.1982
            17  N1a N    34.8993  -12.9986
            18  O1a O    25.2874  -16.0364
BOND        19
            1     1   9 1
            2     3   4 1
            3     1  10 1
            4     4   5 1
            5     5   1 1
            6     2   6 1 #Up
            7    11   6 1
            8     6  12 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  11 2
            13    4   7 1 #Up
            14   12  16 2
            15    1   2 1
            16   14  17 1
            17    5   8 1 #Down
            18    7  18 1
            19    2   3 1


entry: D02369
name: --- - Histrelin (USAN) - Vantas (TN)
formula: C66H86N18O12
activity: LHRH agonist
remark: Same as: C07671 Therapeutic category: 2499
kcf:
ATOM        96
            1   C8y C    17.3772  -12.6907
            2   C8y C    17.8215  -11.3669
            3   C1b C    16.1761  -13.3903
            4   C8x C    18.5023  -13.5228
            5   C8y C    19.2022  -11.3391
            6   C8x C    17.1409  -10.1565
            7   C1c C    16.1761  -14.7803
            8   N4x N    19.6371  -12.7097
            9   C8x C    19.9113  -10.1850
            10  C8x C    17.8404   -8.9650
            11  N1b N    14.9754  -15.4801
            12  C5a C    17.3772  -15.4801
            13  C8x C    19.2304   -8.9840
            14  C5a C    13.7650  -14.7803
            15  N1b N    18.5874  -14.7803
            16  O5a O    17.3772  -16.8701
            17  C1c C    12.5735  -15.4801
            18  O5a O    13.7650  -13.3903
            19  C1c C    19.7978  -15.4801
            20  C1b C    12.5735  -16.8701
            21  N1b N    11.3634  -14.7803
            22  C5a C    20.9988  -14.7803
            23  C1b C    19.7978  -16.8701
            24  C8y C    13.7650  -17.5604
            25  C5a C    10.1623  -15.4801
            26  N1b N    22.1900  -15.4801
            27  O5a O    20.9988  -13.3903
            28  O1a O    20.9988  -17.5604
            29  C8x C    15.0415  -16.9929
            30  N5x N    13.8091  -18.9504
            31  C1y C     8.9522  -14.7803
            32  O5a O    10.1623  -16.8701
            33  C1c C    23.4004  -14.7803
            34  N4x N    15.9683  -17.9398
            35  C8x C    15.3248  -19.1968
            36  C1x C     7.7876  -15.3383
            37  N1x N     8.9689  -13.3903
            38  C1b C    23.4004  -13.3903
            39  C5a C    24.6015  -15.4801
            40  C1x C     6.7677  -14.2983
            41  C5x C     7.4676  -13.0972
            42  C8y C    24.6015  -12.6907
            43  N1b N    25.8023  -14.7803
            44  O5a O    24.6015  -16.8701
            45  O5x O     6.9095  -11.8303
            46  C8x C    25.7927  -13.3903
            47  C8x C    24.5919  -11.3007
            48  C1c C    27.0127  -15.4801
            49  C8x C    27.0031  -12.6907
            50  C8x C    25.7927  -10.6199
            51  C1b C    27.0127  -17.6739
            52  C5a C    28.2135  -14.7803
            53  C8y C    27.0031  -11.3007
            54  C8y C    25.8023  -18.3736
            55  N1b N    29.4143  -15.4801
            56  O5a O    28.2135  -13.3903
            57  O1a O    28.2039  -10.6199
            58  C8x C    24.4217  -18.0898
            59  N5x N    26.0469  -19.6608
            60  C1c C    30.6153  -14.7803
            61  N4y N    23.7314  -19.3098
            62  C8x C    24.7798  -20.2937
            63  C5a C    31.8161  -15.4801
            64  C1b C    30.6153  -13.3903
            65  C1b C    22.2714  -19.4705
            66  N1b N    33.0170  -14.7803
            67  O5a O    31.8161  -16.8701
            68  C1c C    31.8161  -12.6907
            69  C8y C    21.8769  -20.6538
            70  C1c C    34.2274  -15.4801
            71  C1a C    31.8161  -11.3007
            72  C1a C    33.0170  -13.3903
            73  C8x C    20.4869  -20.8145
            74  C8x C    22.7089  -21.7788
            75  C5a C    35.4378  -14.7803
            76  C1b C    34.2274  -16.8701
            77  C8x C    19.9289  -22.1005
            78  C8x C    22.1511  -23.0183
            79  N1y N    36.6385  -15.4801
            80  O5a O    35.4378  -13.3903
            81  C1b C    33.0170  -17.5604
            82  C8x C    20.7611  -23.2257
            83  C1y C    38.0286  -15.4612
            84  C1x C    36.2319  -16.8041
            85  C1b C    33.0170  -18.9504
            86  C1x C    38.4731  -16.7755
            87  C5a C    39.2293  -14.7614
            88  C1x C    37.3572  -17.5981
            89  N1b N    31.8161  -19.6501
            90  N1b N    40.4304  -15.4612
            91  O5a O    39.2293  -13.3714
            92  C2c C    30.6153  -18.9504
            93  C1b C    40.4909  -16.8512
            94  N1a N    29.4143  -19.6501
            95  N2a N    30.6153  -17.5604
            96  C1a C    41.6935  -17.5322
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   70  75 1
            75   70  76 1
            76   73  77 1
            77   74  78 2
            78   75  79 1
            79   75  80 2
            80   76  81 1
            81   77  82 2
            82   79  83 1
            83   79  84 1
            84   81  85 1
            85   83  86 1
            86   83  87 1
            87   84  88 1
            88   85  89 1
            89   87  90 1
            90   87  91 2
            91   89  92 1
            92   90  93 1
            93   92  94 1
            94   92  95 2
            95    5   8 1
            96   10  13 1
            97   34  35 1
            98   40  41 1
            99   50  53 1
            100  61  62 1
            101  78  82 1
            102  86  88 1
            103  93  96 1


entry: D02370
name: --- - Clavulanate potassium (JP15/USP) - CVA
formula: C8H8NO5. K
activity: Inhibitor [beta-lactamase]
remark: Therapeutic category: 6139
comment: Component of Augmetin (TN)
kcf:
ATOM        15
            1   C1x C    12.7849  -10.4559
            2   C5x C    12.7849  -11.8603
            3   N1y N    14.1893  -11.8603
            4   C1y C    14.1893  -10.4559
            5   C1y C    15.5234  -12.2815
            6   C2y C    16.3659  -11.1580
            7   O2x O    15.5234  -10.0345
            8   C6a C    16.0149  -13.6156
            9   O0  O    17.4192  -13.6156 #-
            10  O6a O    15.1722  -14.7390
            11  O5x O    11.5912  -12.5624
            12  C2b C    17.7659  -11.1580
            13  C1b C    18.4814   -9.9184
            14  O1a O    19.8798   -9.9183
            15  Z   K    18.9700  -13.6500 #+
BOND        15
            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     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1


entry: D02371
name: --- - Clocapramine hydrochloride (JP15) - Clofekton (TN)
formula: C28H37ClN4O. 2HCl. H2O
remark: Therapeutic category: 1179
kcf:
ATOM        37
            1   C1x C    22.7500  -17.0800
            2   C8y C    21.9100  -15.9600
            3   C8y C    22.2600  -14.6300
            4   N1y N    23.5200  -14.0700
            5   C1x C    24.1500  -17.0800
            6   C8y C    24.7800  -14.7000
            7   C8y C    25.0600  -16.0300
            8   C8x C    21.2100  -13.6500
            9   C8x C    19.8800  -14.0700
            10  C8y C    19.5300  -15.4000
            11  C8x C    20.5800  -16.3800
            12  C8x C    26.3900  -16.4500
            13  C8x C    27.4400  -15.5400
            14  C8x C    27.1600  -14.1400
            15  C8x C    25.8300  -13.7200
            16  X   Cl   18.2000  -15.8200
            17  C1b C    23.5518  -12.6704
            18  C1b C    24.7553  -12.0112
            19  C1b C    25.9826  -12.7567
            20  N1y N    27.2075  -12.0854
            21  C1x C    28.4315  -12.8286
            22  C1x C    29.6591  -12.1555
            23  C1z C    29.6900  -10.7559
            24  C1x C    28.4660  -10.0127
            25  C1x C    27.2384  -10.6857
            26  N1y N    30.8998  -10.0929
            27  C1x C    32.0688  -10.8031
            28  C1x C    33.2966  -10.1303
            29  C1x C    33.3278   -8.7307
            30  C1x C    32.1588   -8.0205
            31  C1x C    30.8610   -8.6932
            32  C5a C    31.0299  -12.1144
            33  N1a N    32.2421  -11.4452
            34  O5a O    31.0030  -13.5100
            35  X   Cl   32.2000  -15.1200
            36  O0  O    32.6200  -16.8700
            37  X   Cl   32.2000  -15.1200
BOND        38
            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   10  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   23  32 1
            37   32  33 1
            38   32  34 2


entry: D02372
name: --- - Perospirone hydrochloride hydrate (JAN) - Lullan (TN)
formula: C23H30N4O2S. HCl. 2H2O
remark: Therapeutic category: 1179
kcf:
ATOM        33
            1   N1y N    24.1322  -21.4628
            2   C1x C    24.1322  -20.0491
            3   C1x C    25.3574  -22.1697
            4   C1x C    25.3574  -19.3423
            5   C1x C    26.5826  -21.4628
            6   N1y N    26.5826  -20.0491
            7   C1b C    27.8079  -19.3895
            8   C1b C    28.9859  -20.0491
            9   C1b C    30.1640  -19.3895
            10  C1b C    31.3892  -20.0491
            11  N1y N    32.6144  -19.3895
            12  C8y C    22.9079  -22.1699
            13  N5x N    21.7760  -21.3686
            14  S2x S    20.6642  -22.1976
            15  C8y C    21.1089  -23.5112
            16  C8y C    22.4956  -23.4940
            17  C8x C    20.4094  -24.7143
            18  C8x C    21.1126  -25.9409
            19  C8x C    22.5264  -25.9451
            20  C8x C    23.2259  -24.7419
            21  C5x C    33.4574  -20.5192
            22  C1y C    34.7456  -20.0666
            23  C1y C    34.7744  -18.6572
            24  C5x C    33.4285  -18.2387
            25  C1x C    35.9447  -20.7920
            26  C1x C    37.1723  -20.1163
            27  C1x C    37.2012  -18.7069
            28  C1x C    36.0022  -17.9814
            29  O5x O    32.9742  -16.8984
            30  O5x O    33.0486  -21.8596
            31  X   Cl   27.4313  -22.9950
            32  O0  O    27.7116  -24.9570
            33  O0  O    27.7116  -24.0227
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    5   6 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   12  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  16 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   11  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   24  29 2
            34   21  30 2


entry: D02373
name: --- - Etidronic acid (USAN)
formula: C2H8O7P2
activity: Regulator [calcium]
remark: Same as: C07736
kcf:
ATOM        11
            1   C1d C    31.3375  -15.6357
            2   P1b P    30.0326  -15.6297
            3   P1b P    32.6071  -15.6357
            4   C1a C    31.3374  -17.0721
            5   O1a O    31.3897  -14.1230
            6   O1c O    30.0326  -17.1309
            7   O1c O    28.5670  -15.5774
            8   O3b O    30.0326  -14.1289
            9   O1c O    32.5953  -17.1309
            10  O1c O    34.0315  -15.6010
            11  O3b O    32.6071  -14.1289
BOND        10
            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     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2


entry: D02374
name: --- - Metipranolol (USAN)
formula: C17H27NO4
activity: Antihypertensive [beta-blocker, ophthalmic]
remark: Same as: C07915 Therapeutic category: 1319
kcf:
ATOM        22
            1   C8y C    17.3443  -13.4499
            2   C8y C    16.1217  -14.1610
            3   C8x C    17.3443  -12.0390
            4   O2a O    18.5671  -14.1610
            5   C8y C    14.9399  -13.4499
            6   C1a C    16.1217  -15.5719
            7   C8y C    16.1217  -11.3336
            8   C1b C    19.7955  -13.4499
            9   C8y C    14.8989  -12.0451
            10  C1a C    13.8176  -14.2024
            11  C1a C    16.1158  -10.1049
            12  C1c C    21.0182  -14.1610
            13  O7a O    13.6821  -11.3396
            14  C1b C    22.2469  -13.4499
            15  O1a O    21.0182  -15.5719
            16  C7a C    12.4595  -12.0451
            17  N1b N    23.4636  -14.1610
            18  C1a C    11.2310  -11.3867
            19  O7a O    12.4595  -13.4086
            20  C1c C    24.6863  -13.4499
            21  C1a C    25.9620  -14.2081
            22  C1a C    24.6863  -12.0390
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    7   9 1


entry: D02375
name: --- - Terbinafine (USAN) - Lamasil (TN)
formula: C21H25N
activity: Antifungal
remark: Same as: C08079 Therapeutic category: 2659 6290
kcf:
ATOM        22
            1   C8y C    20.3613   -9.0681
            2   C8y C    21.5810   -9.7860
            3   C8y C    20.3204   -7.6674
            4   C8x C    19.1413   -9.7743
            5   C8x C    22.8009   -9.0739
            6   C1b C    21.5810  -11.1868
            7   C8x C    21.5810   -6.9553
            8   C8x C    19.1413   -6.9553
            9   C8x C    17.9156   -9.0681
            10  C8x C    22.8067   -7.6732
            11  N1c N    20.3555  -11.8873
            12  C8x C    17.9156   -7.6674
            13  C1b C    20.3555  -13.2880
            14  C1a C    19.1356  -11.1868
            15  C2b C    19.1356  -13.9942
            16  C2b C    19.1356  -15.3951
            17  C3b C    17.9156  -16.0954
            18  C3b C    16.7016  -16.7841
            19  C1d C    15.4933  -17.4845
            20  C1a C    15.9777  -18.7745
            21  C1a C    14.3378  -16.8192
            22  C1a C    14.5421  -18.4301
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 3
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22    7  10 2
            23    9  12 1


entry: D02376
name: --- - Cefepime (USAN)
formula: C19H24N6O5S2
activity: Antibacterial
remark: Same as: C08111 Therapeutic category: 6132
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        32
            1   C1y C    28.4612  -15.3003
            2   N1y N    28.4612  -16.6917
            3   C2y C    29.6663  -17.3873
            4   C2y C    30.8712  -16.6917
            5   C1x C    30.8712  -15.3003
            6   S2x S    29.6663  -14.6046
            7   C1y C    27.0697  -15.3003
            8   C5x C    27.0697  -16.6917
            9   N1b N    25.8650  -14.6046
            10  C5a C    24.6598  -15.3003
            11  O5a O    24.6598  -16.6917
            12  O5x O    25.8650  -17.3873
            13  C2c C    23.4548  -14.6046
            14  C1b C    32.0947  -17.3984
            15  C8y C    22.2305  -15.3119
            16  N2y N    33.3047  -16.7001 #+
            17  C8x C    21.1197  -14.4517
            18  S2x S    19.9542  -15.2416
            19  C8y C    20.3452  -16.6641
            20  N5x N    21.7523  -16.6402
            21  N2b N    23.4547  -13.1918
            22  O2a O    22.2408  -12.4910
            23  C1a C    21.0464  -13.1808
            24  C6a C    29.6663  -18.7953
            25  O0  O    30.8819  -19.4971 #-
            26  O6a O    28.4523  -19.4963
            27  C1x C    33.3049  -15.2885
            28  C1x C    34.6471  -17.1365
            29  C1x C    35.4769  -15.9946
            30  C1x C    34.6474  -14.8525
            31  C1a C    33.3047  -18.1029
            32  N1a N    19.5171  -17.7702
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   16  27 1
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   27  30 1
            34   16  31 1
            35   19  32 1


entry: D02377
name: --- - Anethole (NF)
formula: C10H12O
activity: Pharmaceutic aid [flavor]
remark: Same as: C10428
comment: Anethole: major constituent of Fennel
kcf:
ATOM        11
            1   C8y C    21.8167  -16.6951
            2   C8x C    21.8167  -18.0951
            3   C8x C    20.6150  -15.9950
            4   C2b C    23.0243  -15.9950
            5   C8x C    20.6150  -18.8008
            6   C8x C    19.3958  -16.6951
            7   C2b C    24.2376  -16.6834
            8   C8y C    19.3958  -18.0951
            9   C1a C    25.4509  -15.9891
            10  O2a O    18.1825  -18.8008
            11  C1a C    16.9633  -18.0951
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    6   8 1


entry: D02378
name: --- - Acronine (USAN) - Acronine (TN)
formula: C20H19NO3
activity: Antineoplastic
remark: Same as: C10632 Therapeutic category: 4240
kcf:
ATOM        24
            1   C8x C    19.7024  -14.6571
            2   C8x C    19.7024  -16.0628
            3   C8x C    20.9234  -16.7620
            4   C8x C    20.9234  -13.9508
            5   C8y C    22.1375  -14.6571
            6   C8y C    22.1315  -16.0628
            7   N4y N    23.3466  -16.7671
            8   C8y C    23.3586  -13.9561
            9   C8y C    24.5740  -14.6675
            10  C8y C    24.5612  -16.0694
            11  C8x C    26.9499  -14.6894
            12  C8y C    25.7952  -13.9739
            13  C8y C    26.9843  -16.0912
            14  C8y C    25.7714  -16.7766
            15  C2x C    25.7353  -18.1767
            16  C2x C    26.9582  -18.8914
            17  C1z C    28.1780  -18.1992
            18  O2x O    28.1913  -16.7989
            19  O5x O    23.3469  -12.5989
            20  C1a C    23.4027  -18.2213
            21  O2a O    25.8608  -12.6274
            22  C1a C    29.4397  -18.9161
            23  C1a C    29.4397  -17.5036
            24  C1a C    27.0524  -11.9345
BOND        27
            1    10  14 1
            2    13  11 1
            3    11  12 2
            4    12   9 1
            5     2   3 2
            6     3   6 1
            7     5   6 2
            8     6   7 1
            9     7  10 1
            10    9   8 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 1
            16   18  13 1
            17    8   5 1
            18    8  19 2
            19    5   4 1
            20    7  20 1
            21    4   1 2
            22   12  21 1
            23    1   2 1
            24   17  22 1
            25    9  10 2
            26   17  23 1
            27   21  24 1


entry: D02380
name: --- - Amitraz (USP)
formula: C19H23N3
activity: Scabicide
remark: Same as: C10995
kcf:
ATOM        22
            1   C8y C    24.8766  -17.4376
            2   C8x C    15.2332  -17.4587
            3   C8y C    15.2332  -18.8541
            4   C8x C    16.4458  -19.5485
            5   C8y C    17.6443  -18.8541
            6   C8y C    17.6443  -17.4587
            7   C8x C    16.4458  -16.7573
            8   N2b N    18.8450  -16.7573
            9   C2b C    20.0514  -17.4516
            10  N1c N    21.2578  -16.7502
            11  C2b C    22.4640  -17.4446
            12  N2b N    23.6702  -16.7433
            13  C1a C    21.2545  -15.2152
            14  C1a C    14.0240  -19.5492
            15  C1a C    18.8543  -19.5477
            16  C8y C    24.8784  -18.8297
            17  C8x C    26.0917  -19.5282
            18  C8y C    27.3032  -18.8266
            19  C8x C    27.3015  -17.4345
            20  C8x C    26.0881  -16.7360
            21  C1a C    23.6456  -19.5438
            22  C1a C    28.5156  -19.5245
BOND        23
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     6   8 1
            5     8   9 2
            6     9  10 1
            7    10  11 1
            8    11  12 2
            9    12   1 1
            10   10  13 1
            11    3  14 1
            12    2   3 2
            13    5  15 1
            14    3   4 1
            15    4   5 2
            16    1  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21    1  20 1
            22   16  21 1
            23   18  22 1


entry: D02381
name: --- - Aspartame (NF)
formula: C14H18N2O5
activity: Sweetener
remark: Same as: C11045 Therapeutic category: 7149
kcf:
ATOM        21
            1   C8y C    28.3546  -17.2938
            2   C8x C    29.5667  -17.9986
            3   C8x C    30.7809  -17.2967
            4   C8x C    30.7826  -15.8968
            5   C8x C    29.5701  -15.1992
            6   C8x C    28.3563  -15.8940
            7   O6a O    19.8753  -19.4152
            8   C6a C    21.0876  -20.1062
            9   C1b C    22.2999  -19.4083
            10  C1c C    23.5123  -20.0991
            11  C5a C    24.7175  -19.4012
            12  N1b N    25.9298  -20.0919
            13  C1c C    27.1422  -19.3941
            14  C7a C    28.3546  -20.0850
            15  O7a O    29.5667  -19.3871
            16  C1a C    30.7792  -20.1245
            17  O6a O    21.0806  -21.5086
            18  N1a N    23.5052  -21.5017
            19  O5a O    24.7104  -17.9986
            20  O7a O    28.3242  -21.4875
            21  C1b C    27.1422  -17.9986
BOND        21
            1    10  11 1
            2     5   6 2
            3    11  12 1
            4     6   1 1
            5    12  13 1
            6    13  14 1
            7     1   2 2
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    2   3 1
            12    8  17 2
            13    8   9 1
            14   10  18 1
            15    3   4 2
            16   11  19 2
            17    9  10 1
            18   14  20 2
            19    4   5 1
            20   13  21 1
            21   21   1 1


entry: D02382
name: --- - Propyl gallate (NF)
formula: C10H12O5
activity: Pharmaceutic aid [antioxidant]
remark: Same as: C11155
kcf:
ATOM        15
            1   C8x C    23.0171  -18.1088
            2   C8y C    23.0171  -19.5248
            3   C8y C    24.2464  -20.2329
            4   C8y C    25.4685  -19.5248
            5   C8x C    25.4685  -18.1088
            6   C8y C    24.2464  -17.4008
            7   O1a O    21.7870  -20.2256
            8   O1a O    24.2328  -21.6489
            9   O1a O    26.6859  -20.2329
            10  C7a C    24.2328  -15.9848
            11  O7a O    25.4558  -15.2695
            12  C1b C    26.6001  -15.9633
            13  O7a O    23.0027  -15.2767
            14  C1b C    27.7587  -15.2910
            15  C1a C    28.9172  -15.9561
BOND        15
            1     1   2 2
            2     3   8 1
            3     2   3 1
            4     4   9 1
            5     3   4 2
            6     6  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   10  13 2
            13   12  14 1
            14    2   7 1
            15   14  15 1


entry: D02383
name: --- - Prenylamine (USAN)
formula: C24H27N
activity: Vasodilator [coronary]
remark: Therapeutic category: 2171
kcf:
ATOM        25
            1   C1c C    21.2100  -19.9947
            2   C8y C    20.0034  -20.7062
            3   C8y C    22.4278  -20.6945
            4   C1b C    21.2041  -18.5962
            5   C8x C    20.0034  -22.1163
            6   C8x C    18.7854  -20.0063
            7   C8x C    22.4278  -22.0930
            8   C8x C    23.6214  -19.9830
            9   C1b C    22.4162  -17.8975
            10  C8x C    18.7912  -22.8092
            11  C8x C    17.5791  -20.7121
            12  C8x C    23.6330  -22.7859
            13  C8x C    24.8394  -20.6771
            14  N1b N    22.4104  -16.4931
            15  C8x C    17.5733  -22.1163
            16  C8x C    24.8453  -22.0814
            17  C1c C    23.6154  -15.7875
            18  C1b C    24.8161  -16.4874
            19  C1a C    23.6154  -14.3890
            20  C8y C    26.0342  -15.7875
            21  C8x C    27.2404  -16.4990
            22  C8x C    26.0342  -14.3949
            23  C8x C    28.4586  -15.7990
            24  C8x C    27.2404  -13.6963
            25  C8x C    28.4644  -14.4007
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   11  15 2
            26   13  16 1
            27   24  25 1


entry: D02384
name: --- - Verlukast (USAN)
formula: C26H27ClN2O3S2
activity: Anti-asthmatic [leukotriene antagonist]
remark: Therapeutic category: 4490
kcf:
ATOM        34
            1   C8x C    15.7700  -18.6843
            2   C8y C    15.7700  -20.0786
            3   C8x C    16.9744  -20.7793
            4   C8x C    16.9744  -17.9906
            5   X   Cl   14.5620  -20.7798
            6   C8y C    18.1786  -18.6843
            7   C8y C    18.2194  -20.0786
            8   N5x N    19.3780  -20.7844
            9   C8y C    20.5894  -20.0888
            10  C8x C    20.5955  -18.6945
            11  C8x C    19.3899  -17.9959
            12  C2b C    21.7948  -20.7946
            13  C2b C    23.0062  -20.0991
            14  C8y C    24.2117  -20.8049
            15  C8x C    24.1990  -22.1939
            16  C8x C    25.4046  -22.8927
            17  C8x C    26.6088  -22.2041
            18  C8y C    26.6147  -20.8101
            19  C8x C    25.4165  -20.1044
            20  C1c C    27.8260  -20.1146
            21  S2a S    29.0314  -20.8203
            22  C1b C    30.2428  -20.1249
            23  C1b C    31.4482  -20.8306
            24  C5a C    32.6596  -20.1351
            25  N1c N    33.8649  -20.8408
            26  C1a C    35.1691  -20.0525
            27  C1a C    33.8590  -22.3280
            28  O5a O    32.6655  -18.7407
            29  S2a S    27.8949  -18.7226
            30  C1b C    29.0933  -18.0115
            31  C1b C    29.1503  -16.6245
            32  C6a C    30.3486  -15.9136
            33  O6a O    30.4089  -14.5203
            34  O6a O    31.5623  -16.5992
BOND        36
            1     6   7 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  19 1
            7    19  14 2
            8     7   8 1
            9    18  20 1
            10    8   9 2
            11   20  21 1
            12    9  10 1
            13   21  22 1
            14   10  11 2
            15   22  23 1
            16   11   6 1
            17   23  24 1
            18    2   5 1
            19   24  25 1
            20    9  12 1
            21   25  26 1
            22    1   2 1
            23   25  27 1
            24   12  13 2
            25   24  28 2
            26    2   3 2
            27   13  14 1
            28    3   7 1
            29    6   4 1
            30    4   1 2
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   20  29 1 #Up


entry: D02385
name: --- - Levcromakalim (USAN)
formula: C16H18N2O3
activity: Anti-asthmatic; Antihypertensive
remark: Same as: C11697
kcf:
ATOM        21
            1   O2x O    18.8220  -15.3856
            2   C1z C    20.0267  -14.6877
            3   C1y C    20.0267  -13.2917
            4   C1y C    18.8220  -12.5938
            5   N1y N    18.8237  -11.1979
            6   C5x C    19.9576  -10.3721
            7   C1x C    19.5280   -9.0438
            8   C1x C    18.1321   -9.0421
            9   C1x C    17.6990  -10.3692
            10  O5x O    21.1921  -10.9896
            11  C8y C    17.6101  -14.6877
            12  C8y C    17.6101  -13.2917
            13  C8x C    16.4012  -12.5938
            14  C8y C    15.1922  -13.2917
            15  C8x C    15.1922  -14.6877
            16  C8x C    16.4012  -15.3856
            17  C3b C    13.9836  -12.5938
            18  N3a N    12.7850  -11.8747
            19  C1a C    21.1894  -15.5709
            20  C1a C    21.2734  -14.0291
            21  O1a O    21.2360  -12.5481
BOND        23
            1     4  12 1
            2     6  10 2
            3     4   5 1 #Up
            4    11   1 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  11 2
            14    5   6 1
            15   14  17 1
            16    6   7 1
            17   17  18 3
            18    7   8 1
            19    2  19 1
            20    8   9 1
            21    2  20 1
            22    9   5 1
            23    3  21 1 #Down


entry: D02386
name: --- - Ticrynafen (USAN) - Tienilic acid - Selacryn (TN)
formula: C13H8Cl2O4S
activity: Antihypertensive; Diuretic; Uricosuric
remark: Same as: C11702 Therapeutic category: 2139
kcf:
ATOM        20
            1   C8y C    13.7200  -10.4300
            2   C8y C    13.7200  -11.8300
            3   C8x C    14.9324  -12.5300
            4   C8x C    16.1449  -11.8300
            5   C8y C    16.1449  -10.4300
            6   C8y C    14.9324   -9.7300
            7   X   Cl   14.9324   -8.3302
            8   X   Cl   12.5076   -9.7300
            9   O2a O    12.5076  -12.5300
            10  C1b C    11.3121  -11.8396
            11  C6a C    10.1247  -12.5251
            12  O6a O     8.9335  -11.8371
            13  O6a O    10.1245  -13.9298
            14  C5a C    17.3760   -9.7190
            15  C8y C    18.5812  -10.4147
            16  O5a O    17.3757   -8.3301
            17  C8x C    18.7291  -11.8185
            18  C8x C    20.1099  -12.1116
            19  C8x C    20.8154  -10.8890
            20  S2x S    19.8706   -9.8402
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    5  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 1


entry: D02387
name: --- - Cycloguanil pamoate (USAN)
formula: (C11H14ClN5)2. C23H16O6
activity: Antimalarial
remark: Same as: C11724
kcf:
ATOM        63
            1   C2y C    16.0661  -14.6226
            2   N1y N    17.2944  -15.3003
            3   N2x N    14.8739  -15.3370
            4   C1z C    17.2561  -16.6968
            5   C2y C    14.8285  -16.7218
            6   N2x N    16.1264  -17.4066
            7   C8y C    18.5012  -14.6106
            8   C8x C    18.5012  -13.2183
            9   C8x C    19.7023  -15.3062
            10  C8x C    19.7081  -12.5216
            11  C8x C    20.9020  -14.6164
            12  C8y C    20.9080  -13.2242
            13  X   Cl   22.1178  -12.5275
            14  N1a N    16.1107  -13.2292
            15  N1a N    13.7022  -17.4427
            16  C1a C    18.0116  -17.9010
            17  C1a C    18.7191  -16.6963
            18  C8x C    25.4197  -16.5027
            19  C8x C    25.4197  -17.8719
            20  C8x C    26.6054  -18.5564
            21  C8x C    27.7912  -17.8719
            22  C8y C    27.7912  -16.5027
            23  C8y C    26.6054  -15.8182
            24  C8y C    28.9769  -15.8182
            25  C8y C    28.9769  -14.4489
            26  C8y C    27.7912  -13.7644
            27  C8x C    26.6054  -14.4489
            28  C1b C    30.8492  -16.6408
            29  C8y C    32.4301  -15.8281
            30  C8y C    33.5908  -16.4982
            31  C8y C    34.7765  -15.8135
            32  C8x C    34.7765  -14.4444
            33  C8y C    33.6158  -13.7744
            34  C8y C    32.4300  -14.4590
            35  C8x C    33.5908  -17.8674
            36  C8x C    34.7766  -18.5519
            37  C8x C    35.9622  -17.8673
            38  C8x C    35.9622  -16.4981
            39  C6a C    27.7912  -12.3954
            40  O6a O    28.9953  -11.7001
            41  O6a O    26.6239  -11.7214
            42  C6a C    33.6156  -12.3953
            43  O6a O    32.4441  -11.7191
            44  O6a O    34.8155  -11.7023
            45  O1a O    30.1646  -13.7632
            46  O1a O    31.2193  -13.7599
            47  C2y C    16.0661  -14.6226
            48  N1y N    17.2944  -15.3003
            49  C1z C    17.2561  -16.6968
            50  N2x N    16.1264  -17.4066
            51  C2y C    14.8285  -16.7218
            52  N2x N    14.8739  -15.3370
            53  N1a N    13.7022  -17.4427
            54  C1a C    18.0116  -17.9010
            55  C1a C    18.7191  -16.6963
            56  C8y C    18.5012  -14.6106
            57  C8x C    18.5012  -13.2183
            58  C8x C    19.7081  -12.5216
            59  C8y C    20.9080  -13.2242
            60  C8x C    20.9020  -14.6164
            61  C8x C    19.7023  -15.3062
            62  X   Cl   22.1178  -12.5275
            63  N1a N    16.1107  -13.2292
BOND        68
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  22 1
            5    22  23 2
            6    18  23 1
            7    22  24 1
            8    24  25 2
            9    25  26 1
            10   26  27 2
            11   23  27 1
            12   24  28 1
            13   28  29 1
            14   29  30 1
            15   30  31 2
            16   31  32 1
            17   32  33 2
            18   33  34 1
            19   29  34 2
            20   30  35 1
            21   35  36 2
            22   36  37 1
            23   37  38 2
            24   31  38 1
            25   26  39 1
            26   39  40 2
            27   39  41 1
            28   33  42 1
            29   42  43 2
            30   42  44 1
            31   25  45 1
            32   34  46 1
            33    1   2 1
            34    1   3 2
            35    2   4 1
            36    3   5 1
            37    4   6 1
            38    5   6 2
            39    7   2 1
            40    7   8 1
            41    7   9 2
            42    8  10 2
            43    9  11 1
            44   10  12 1
            45   11  12 2
            46   12  13 1
            47    1  14 1
            48    5  15 1
            49    4  16 1
            50    4  17 1
            51   47  48 1
            52   47  52 2
            53   48  49 1
            54   52  51 1
            55   49  50 1
            56   51  50 2
            57   56  48 1
            58   56  57 1
            59   56  61 2
            60   57  58 2
            61   61  60 1
            62   58  59 1
            63   60  59 2
            64   59  62 1
            65   47  63 1
            66   51  53 1
            67   49  54 1
            68   49  55 1


entry: D02388
name: --- - Levonordefrin (USP) - Neo-cobefrin (TN)
formula: C9H13NO3
activity: Adrenergic [vasoconstrictor]
remark: Same as: C11768
comment: Component of Scandonest L (TN)
kcf:
ATOM        13
            1   C8y C    25.6872  -19.0067
            2   C8x C    25.6872  -20.4217
            3   C8x C    24.4701  -18.3078
            4   C1c C    26.8927  -18.3078
            5   C8x C    24.4701  -21.1322
            6   C8y C    23.2587  -19.0067
            7   C1c C    28.1039  -19.0009
            8   O1a O    26.8927  -16.9101
            9   C8y C    23.2587  -20.4217
            10  N1a N    29.3035  -18.3021
            11  O1a O    22.0474  -21.1089
            12  C1a C    28.0393  -20.3942
            13  O1a O    22.0522  -18.3099
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1 #Up
            10    9  11 1
            11    6   9 1
            12    7  12 1
            13    6  13 1


entry: D02389
name: --- - Primidolol (USAN)
formula: C17H23N3O4
activity: Antihypertensive; Anti-anginal; Cardiac depressant [anti-arrhythmic]
remark: Same as: C11774 Therapeutic category: 2149
kcf:
ATOM        24
            1   C8x C    19.3795  -21.0989
            2   C8x C    19.3736  -19.6906
            3   C8x C    18.1641  -21.8000
            4   C8y C    18.1641  -18.9895
            5   C8x C    16.9489  -21.0929
            6   C8y C    16.9489  -19.6906
            7   C1a C    15.7336  -18.9895
            8   O2a O    18.0954  -17.5916
            9   C1b C    19.3768  -16.8938
            10  C1c C    20.5868  -17.5941
            11  C1b C    21.7981  -16.8964
            12  N1b N    23.0079  -17.5965
            13  C1b C    24.2193  -16.8989
            14  C1b C    25.4293  -17.5990
            15  O1a O    20.5853  -18.9920
            16  N4y N    26.6381  -16.9004
            17  C8x C    27.8504  -17.6016
            18  C8y C    29.0638  -16.9021
            19  C8y C    29.0648  -15.5017
            20  N4x N    27.8525  -14.8005
            21  C8y C    26.6391  -15.5000
            22  C1a C    30.2740  -17.6019
            23  O5x O    25.4289  -14.8002
            24  O5x O    30.2760  -14.8036
BOND        25
            1    11  12 1
            2     4   6 2
            3    12  13 1
            4     6   7 1
            5    13  14 1
            6    14  16 1
            7     5   6 1
            8    15  10 1
            9     4   8 1
            10    1   2 2
            11    8   9 1
            12    1   3 1
            13    9  10 1
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  16 1
            20    2   4 1
            21   18  22 1
            22   10  11 1
            23   21  23 2
            24    3   5 2
            25   19  24 2


entry: D02390
name: --- - Zinc gluconate (USP)
formula: (C6H11O7)2. Zn
activity: Supplement [trace mineral]
remark: Same as: C11852
kcf:
ATOM        27
            1   O1a O    20.3474  -19.0605
            2   C1b C    21.5606  -18.3622
            3   C1c C    22.7739  -19.0533
            4   C1c C    23.9870  -18.3551
            5   C1c C    25.1931  -19.0464
            6   C1c C    26.4064  -18.3481
            7   C6a C    27.6196  -19.0393
            8   O0  O    28.8327  -18.3410 #-
            9   O1a O    22.7668  -20.4569
            10  O1a O    23.9799  -16.9514
            11  O1a O    25.1860  -20.4499
            12  O1a O    26.3992  -16.9444
            13  O6a O    27.6825  -20.4428
            14  Z   Zn   31.3860  -18.9899 #2+
            15  O1a O    20.3474  -19.0605
            16  C1b C    21.5606  -18.3622
            17  C1c C    22.7739  -19.0533
            18  O1a O    22.7668  -20.4569
            19  C1c C    23.9870  -18.3551
            20  C1c C    25.1931  -19.0464
            21  O1a O    25.1860  -20.4499
            22  C1c C    26.4064  -18.3481
            23  O1a O    26.3992  -16.9444
            24  C6a C    27.6196  -19.0393
            25  O6a O    27.6825  -20.4428
            26  O0  O    28.8327  -18.3410 #-
            27  O1a O    23.9799  -16.9514
BOND        24
            1     5  11 1 #Up
            2     4   5 1
            3     6  12 1 #Up
            4     1   2 1
            5     7  13 2
            6     5   6 1
            7     6   7 1
            8     2   3 1
            9     7   8 1
            10    3   9 1 #Down
            11    3   4 1
            12    4  10 1 #Up
            13   20  21 1 #Up
            14   19  20 1
            15   22  23 1 #Up
            16   15  16 1
            17   24  25 2
            18   20  22 1
            19   22  24 1
            20   16  17 1
            21   24  26 1
            22   17  18 1 #Down
            23   17  19 1
            24   19  27 1 #Up


entry: D02391
name: --- - Cethromycin (USAN)
formula: C42H59N3O10
activity: Antibacterial
remark: Same as: C12020 Therapeutic category: 6149
kcf:
ATOM        55
            1   C1y C    31.0039  -16.9314
            2   O2a O    29.8112  -16.2192
            3   C5x C    23.7441  -14.1580
            4   C1x C    26.0997  -14.1844
            5   C1y C    24.9560  -13.4745
            6   C1y C    23.7289  -15.5444
            7   C1z C    26.1239  -15.5706
            8   C1y C    27.2926  -17.6585
            9   C1y C    27.3124  -16.2756
            10  C1y C    23.7044  -18.3170
            11  O7x O    23.7027  -19.6982
            12  C7x C    24.8992  -20.3869
            13  C1y C    26.0904  -19.7013
            14  C5x C    26.0922  -18.3200
            15  O7x O    24.8975  -21.7735
            16  O5x O    22.6426  -13.3551
            17  C1z C    22.4120  -17.6124
            18  C1y C    22.4290  -16.2260
            19  N1x N    21.0692  -15.7837
            20  C7x C    20.2379  -16.8968
            21  O7x O    21.0419  -18.0224
            22  O7x O    18.8515  -16.8796
            23  O5x O    24.9056  -17.6092
            24  C1a C    24.9730  -12.0879
            25  C1a C    21.0268  -13.8207
            26  C1a C    21.9087  -18.9490
            27  C1b C    22.7485  -19.1401
            28  C1a C    22.7177  -20.5261
            29  O2a O    26.9102  -14.3945
            30  C1b C    26.8935  -13.0038
            31  C2b C    28.0870  -12.2925
            32  C2b C    29.2970  -12.9750
            33  C8y C    30.4901  -12.2638
            34  C8x C    31.6931  -12.9462
            35  C8x C    30.5199  -10.8775
            36  N5x N    31.7062  -10.1734
            37  C8y C    32.9161  -10.8488
            38  C8y C    32.8866  -12.2349
            39  C8x C    34.0839  -12.9605
            40  C8x C    35.3809  -12.2865
            41  C8x C    35.3404  -10.9004
            42  C8x C    34.1432  -10.1747
            43  C1a C    27.8262  -15.1382
            44  C1a C    27.3026  -20.4033
            45  C1a C    28.4901  -18.3773
            46  O2x O    30.9832  -18.3397
            47  C1y C    32.1851  -19.0575
            48  C1x C    33.4778  -18.3755
            49  C1y C    33.4285  -16.9672
            50  C1y C    32.2266  -16.2494
            51  C1a C    32.1488  -20.4391
            52  N1c N    34.6692  -16.2344
            53  O1a O    32.2475  -14.8408
            54  C1a C    35.8762  -16.9155
            55  C1a C    34.6553  -14.8400
BOND        59
            1     3  16 2
            2    14   8 1
            3     8   9 1
            4     9   7 1
            5     5   3 1
            6    17  18 1
            7    18  19 1 #Down
            8    19  20 1
            9    17  21 1 #Up
            10    6  18 1
            11   20  22 2
            12   17  10 1
            13   14  23 2
            14    3   6 1
            15    9   2 1 #Down
            16    6  25 1 #Down
            17   10  11 1
            18   11  12 1
            19   12  13 1
            20   13  14 1
            21    7   4 1
            22   21  20 1
            23   12  15 2
            24   17  26 1 #Down
            25    5  24 1 #Down
            26   10  27 1 #Up
            27    4   5 1
            28   27  28 1
            29    7  29 1 #Down
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   33  35 1
            36   35  36 2
            37    1   2 1 #Up
            38   36  37 1
            39   37  38 2
            40   38  34 1
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46    7  43 1 #Up
            47   13  44 1 #Up
            48    8  45 1 #Up
            49    1  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54    1  50 1
            55   47  51 1 #Up
            56   49  52 1 #Up
            57   50  53 1 #Down
            58   52  54 1
            59   52  55 1


entry: D02392
name: --- - Nosiheptide (USAN)
formula: C51H43N13O12S6
activity: Growth stimulant [veterinary]
remark: Same as: C12053
kcf:
ATOM        82
            1   C1y C    25.5081  -23.8487
            2   C8y C    26.6540  -23.3448
            3   C1x C    25.4940  -26.1716
            4   C5a C    28.3802   -9.3523
            5   O5a O    29.6596   -9.3523
            6   N1a N    30.2994   -8.2008
            7   C5a C    29.6596   -7.1132
            8   C2c C    28.3802   -7.1132
            9   N1b N    27.7404   -8.2647
            10  O5a O    30.2994   -6.0256
            11  C2a C    27.7404   -6.0256
            12  C8y C    22.2905  -22.8509
            13  C8y C    24.9775  -17.9249
            14  N5x N    21.7148  -15.8777
            15  C8y C    22.0986  -14.6622
            16  S2x S    21.0750  -13.9585
            17  C8x C    20.0514  -14.6622
            18  C8y C    20.4353  -15.8777
            19  C8y C    24.3377  -15.9417
            20  C8x C    23.3141  -16.7094
            21  S2x S    23.6980  -17.9249
            22  N5x N    25.4253  -16.7094
            23  C8y C    24.3377  -14.6622
            24  N5x N    25.4253  -14.0224
            25  C8y C    25.4253  -12.7430
            26  C8y C    24.3377  -12.1032
            27  C8x C    23.1862  -12.7430
            28  C8y C    23.1862  -14.0224
            29  C5x C    20.0514  -17.0932
            30  N1x N    18.9639  -17.7330
            31  C1y C    18.4521  -18.9485
            32  C1c C    17.1726  -18.9485
            33  O1a O    16.4689  -20.1000
            34  C1a C    16.5328  -17.9249
            35  C5x C    19.0918  -20.0360
            36  N1x N    18.4521  -21.1236
            37  C2y C    19.0918  -22.2112
            38  C2b C    18.4521  -23.3627
            39  C1a C    17.1726  -23.3627
            40  O5x O    20.3713  -20.0360
            41  O5x O    21.0750  -17.9249
            42  C8y C    20.3713  -22.2112
            43  N5x N    21.0750  -23.2348
            44  C8x C    22.2905  -21.5714
            45  S2x S    21.0750  -21.1876
            46  C8y C    26.5128  -12.1032
            47  S2x S    27.6644  -12.6790
            48  C8x C    28.5600  -11.7194
            49  C8y C    27.9203  -10.5678
            50  N5x N    26.6408  -10.8237
            51  O1a O    24.3377  -10.8237
            52  C5x C    23.3225  -23.6073
            53  N1x N    24.4823  -23.0967
            54  O5x O    23.3102  -24.8912
            55  S2x S    27.7569  -23.9883
            56  C8x C    28.7098  -23.1383
            57  C8y C    28.1957  -21.9693
            58  N5x N    26.9251  -22.0969
            59  C5x C    28.8416  -20.8624
            60  O5x O    30.0954  -20.8683
            61  N1x N    28.2032  -19.7445
            62  C1y C    25.7093  -19.8701
            63  C1x C    26.4738  -18.5198
            64  S2x S    27.7180  -18.5410
            65  C5x C    28.3039  -17.3580
            66  C8y C    29.5830  -17.3721
            67  O5x O    27.6449  -16.2525
            68  C1y C    26.5942  -26.8228
            69  O1a O    26.5803  -28.0968
            70  C1x C    32.6128  -24.7665
            71  C8y C    30.3131  -18.4003
            72  C8y C    31.5166  -18.0236
            73  C8y C    31.5304  -16.7626
            74  N4x N    30.3352  -16.3599
            75  C8y C    32.6177  -18.6753
            76  C8x C    33.7327  -18.0476
            77  C8x C    33.7463  -16.7865
            78  C8x C    32.6452  -16.1348
            79  C1a C    29.9100  -19.5953
            80  C7x C    27.6981  -26.2012
            81  O7x O    28.8107  -26.8599
            82  O7x O    27.7118  -24.8982
BOND        91
            1     1   2 1
            2     1   3 1
            3     7  10 2
            4    42  43 2
            5    43  12 1
            6    12  44 2
            7    44  45 1
            8    45  42 1
            9     4   5 2
            10   25  46 1
            11    8  11 2
            12    6   7 1
            13   23  24 2
            14   24  25 1
            15   46  47 1
            16   47  48 1
            17   48  49 2
            18   49  50 1
            19   50  46 2
            20   49   4 1
            21   22  13 2
            22   20  21 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  23 1
            27   28  15 1
            28    7   8 1
            29   18  29 1
            30   14  15 2
            31   29  30 1
            32   15  16 1
            33   31  30 1 #Down
            34   16  17 1
            35   31  32 1
            36   17  18 2
            37   32  33 1 #Down
            38   18  14 1
            39   32  34 1
            40   31  35 1
            41    8   9 1
            42   35  36 1
            43   36  37 1
            44    9   4 1
            45   37  38 2
            46   19  20 2
            47   38  39 1
            48   21  13 1
            49   35  40 2
            50   22  19 1
            51   29  41 2
            52   37  42 1
            53   19  23 1
            54   26  51 1
            55   12  52 1
            56   52  53 1
            57   52  54 2
            58    1  53 1 #Up
            59    2  55 1
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63    2  58 2
            64   57  59 1
            65   59  60 2
            66   59  61 1
            67   13  62 1
            68   62  61 1 #Down
            69   62  63 1
            70   63  64 1
            71   64  65 1
            72   65  66 1
            73   65  67 2
            74    3  68 1
            75   68  69 1
            76   66  71 2
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   66  74 1
            81   72  75 2
            82   75  76 1
            83   76  77 2
            84   77  78 1
            85   73  78 2
            86   71  79 1
            87   75  70 1
            88   68  80 1
            89   80  81 1
            90   80  82 2
            91   81  70 1


entry: D02393
name: --- - Resorcinol monoacetate (USP) - Euresol (TN)
formula: C8H8O3
activity: Antiseborrheic; Keratolytic
remark: Same as: C12064
kcf:
ATOM        11
            1   C1a C    27.1439  -21.5906
            2   C7a C    27.1432  -20.1906
            3   O7a O    25.9279  -19.4489
            4   O7a O    28.3519  -19.4889
            5   C8y C    22.2965  -20.1383
            6   C8x C    22.2965  -21.5357
            7   C8x C    23.5107  -22.2309
            8   C8x C    24.7176  -21.5357
            9   C8y C    24.7176  -20.1383
            10  C8x C    23.5107  -19.4361
            11  O1a O    21.0857  -19.4354
BOND        11
            1     2   4 2
            2     1   2 1
            3     2   3 1
            4     9  10 2
            5    10   5 1
            6     5  11 1
            7     5   6 2
            8     6   7 1
            9     7   8 2
            10    8   9 1
            11    9   3 1


entry: D02394
name: --- - Ferrous gluconate (USP) - Enterued (TN)
formula: (C6H11O7)2. 2H2O. Fe
activity: Hematinic
remark: Same as: C12274
kcf:
ATOM        29
            1   O1a O    14.5026  -15.1987
            2   C1b C    15.7150  -14.5010
            3   C1c C    16.9272  -15.1987
            4   C1c C    18.1325  -14.5010
            5   C1c C    19.3448  -15.1987
            6   C1c C    20.5571  -14.5010
            7   C6a C    21.7694  -15.1987
            8   O0  O    22.9815  -14.5010 #-
            9   O1a O    16.8807  -16.6014
            10  O1a O    18.1721  -13.0985
            11  O1a O    19.2981  -16.6014
            12  O1a O    20.5571  -13.0985
            13  O6a O    21.7623  -16.6014
            14  O0  O    22.9755  -20.4299 #-
            15  C6a C    21.7606  -21.1233
            16  C1c C    20.5508  -20.4211
            17  C1c C    19.3362  -21.1145
            18  C1c C    18.1262  -20.4123
            19  C1c C    16.9185  -21.1055
            20  C1b C    15.7089  -20.4033
            21  O1a O    14.4940  -21.0967
            22  O1a O    19.3380  -22.5172
            23  O1a O    18.0848  -19.0097
            24  O1a O    16.9600  -22.5082
            25  O1a O    20.5163  -19.0186
            26  O6a O    21.7625  -22.5260
            27  Z   Fe   25.1737  -17.9335 #2+
            28  O0  O    29.8044  -17.7362
            29  O0  O    29.8044  -17.7362
BOND        24
            1     4  10 1 #Up
            2     5  11 1 #Up
            3     4   5 1
            4     6  12 1 #Up
            5     1   2 1
            6     7  13 2
            7     5   6 1
            8     6   7 1
            9     2   3 1
            10    7   8 1
            11    3   9 1 #Down
            12    3   4 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2


entry: D02395
name: --- - Copper gluconate (USP)
formula: (C6H11O7)2. Cu
activity: Supplement [trace mineral]
remark: Same as: C12278
kcf:
ATOM        27
            1   O1a O    17.0891  -16.4507
            2   C1b C    18.3014  -15.7528
            3   C1c C    19.5139  -16.4507
            4   C1c C    20.7192  -15.7528
            5   C1c C    21.9317  -16.4507
            6   C1c C    23.1440  -15.7528
            7   C6a C    24.3565  -16.4507
            8   O0  O    25.5689  -15.7528 #-
            9   O1a O    19.5139  -17.8535
            10  O1a O    20.7121  -14.3502
            11  O1a O    21.9317  -17.8535
            12  O1a O    23.1440  -14.3502
            13  O6a O    24.3494  -17.8535
            14  O0  O    25.5626  -20.9070 #-
            15  C6a C    24.3477  -21.6004
            16  C1c C    23.1379  -20.8982
            17  C1c C    21.9229  -21.5914
            18  C1c C    20.7132  -20.8892
            19  C1c C    19.5051  -21.5826
            20  C1b C    18.2953  -20.8804
            21  O1a O    17.0803  -21.5738
            22  O1a O    21.9248  -22.9942
            23  O1a O    20.7182  -19.4867
            24  O1a O    19.5000  -22.9854
            25  O1a O    23.2434  -19.4955
            26  O6a O    24.3497  -23.0032
            27  Z   Cu   27.7681  -18.8545 #2+
BOND        24
            1     1   2 1
            2     7  13 2
            3     5   6 1
            4     6   7 1
            5     2   3 1
            6     7   8 1
            7     3   9 1 #Down
            8     3   4 1
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    4   5 1
            12    6  12 1 #Up
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2


entry: D02396
name: --- - Hexoprenaline sulfate (USAN) - Delaprem (TN)
formula: C22H32N2O6. H2SO4
activity: Bronchodilator; Tocolytic
remark: Therapeutic category: 2259
kcf:
ATOM        35
            1   C8y C    22.2069  -15.3036
            2   C1c C    23.4202  -16.0069
            3   C8x C    22.2069  -13.9028
            4   C8x C    20.9997  -16.0069
            5   C1b C    24.6394  -15.3036
            6   O1a O    23.4261  -17.4018
            7   C8y C    20.9997  -13.1995
            8   C8x C    19.7805  -15.3036
            9   N1b N    25.8525  -16.0012
            10  C8y C    19.7805  -13.9028
            11  O1a O    21.0288  -11.7930
            12  C1b C    27.0715  -15.2978
            13  O1a O    18.6200  -13.1995
            14  C1b C    28.2848  -16.0012
            15  C1b C    29.4913  -15.2985
            16  C1b C    30.7024  -15.9996
            17  C1b C    31.9133  -15.2985
            18  C1b C    33.1244  -15.9996
            19  N1b N    34.3396  -15.3000
            20  C1b C    35.5530  -16.0025
            21  C1c C    36.7682  -15.3029
            22  C8y C    38.0285  -16.0054
            23  O1a O    36.7699  -13.9006
            24  C8x C    38.0198  -17.4013
            25  C8y C    39.1867  -18.1037
            26  C8y C    40.4019  -17.4042
            27  C8x C    40.4034  -16.0020
            28  C8x C    39.1901  -15.2993
            29  O1a O    39.1849  -19.5060
            30  O1a O    41.6153  -18.1066
            31  S4a S    20.2744  -18.6383
            32  O1d O    18.8664  -18.6383
            33  O1d O    21.6822  -18.6383
            34  O3c O    20.2686  -17.2245
            35  O3c O    20.2686  -20.0461
BOND        35
            1    16  17 1
            2     1   3 1
            3    17  18 1
            4     1   4 2
            5    18  19 1
            6     2   5 1
            7    19  20 1
            8     2   6 1
            9    20  21 1
            10    3   7 2
            11   21  22 1
            12    4   8 1
            13   21  23 1
            14    5   9 1
            15    7  10 1
            16    7  11 1
            17    9  12 1
            18   10  13 1
            19   22  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   28  22 1
            25   12  14 1
            26   25  29 1
            27    8  10 2
            28   26  30 1
            29   14  15 1
            30   15  16 1
            31    1   2 1
            32   31  32 1
            33   31  33 1
            34   31  34 2
            35   31  35 2


entry: D02397
name: --- - L-Arginine L-Glutamate (JAN) - Arginine glutamate (USAN) - Modumate (TN)
formula: C6H14N4O2. C5H9NO4
activity: Ammonia detoxicant
remark: Therapeutic category: 3999
kcf:
ATOM        22
            1   C1b C    18.6955  -18.0743
            2   C1b C    19.8995  -18.7933
            3   C1c C    17.4622  -18.7582
            4   C1b C    21.1268  -18.1094
            5   C6a C    16.3166  -18.0101
            6   N1a N    17.4155  -20.1610
            7   N1b N    22.3367  -18.8225
            8   O6a O    15.0892  -18.6938
            9   O6a O    16.3165  -16.6015
            10  C2c C    23.5641  -18.1445
            11  N1a N    24.7681  -18.8575
            12  N2a N    23.5816  -16.7359
            13  C1c C    30.7335  -18.7635
            14  C1b C    31.9199  -18.0270
            15  C6a C    29.5002  -18.1030
            16  N1a N    30.7743  -20.1603
            17  C1b C    33.1533  -18.6816
            18  O6a O    28.3428  -18.8979
            19  O6a O    29.4476  -16.7061
            20  C6a C    34.3397  -17.9452
            21  O6a O    35.5729  -18.6057
            22  O6a O    34.3396  -16.5483
BOND        20
            1    10  12 2
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     5   8 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   13  14 1
            13   13  15 1
            14   13  16 1 #Down
            15   14  17 1
            16   15  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20   20  22 2


entry: D02398
name: --- - Estramustine phosphate sodium (USAN) - Emcyt (TN)
formula: C23H30Cl2NO6P. 2Na
activity: Antineoplastic
remark: Same as: C13031
kcf:
ATOM        35
            1   C8x C    28.6602  -16.2984
            2   C8y C    28.6602  -17.6840
            3   C8x C    29.8603  -18.3770
            4   C8y C    31.0603  -17.6840
            5   C8y C    31.0603  -16.2984
            6   C8x C    29.8603  -15.6055
            7   C1x C    32.2603  -18.3770
            8   C1x C    33.4605  -17.6840
            9   C1y C    33.4605  -16.2984
            10  C1y C    32.2603  -15.6055
            11  C1y C    34.6606  -15.6055
            12  C1z C    34.6606  -14.2197
            13  C1x C    33.4605  -13.5268
            14  C1x C    32.2603  -14.2197
            15  C1x C    35.9786  -16.0336
            16  C1x C    36.7931  -14.9126
            17  C1y C    35.9786  -13.7914
            18  O7a O    27.4602  -18.3770
            19  C1a C    34.6606  -12.8339
            20  C7a C    26.2751  -17.6925
            21  N1c N    25.1009  -18.3706
            22  O7a O    26.2750  -16.2969
            23  C1b C    23.8997  -17.6771
            24  C1b C    22.7270  -18.3542
            25  X   Cl   21.5484  -17.6738
            26  C1b C    25.1009  -19.7427
            27  C1b C    23.9051  -20.4331
            28  X   Cl   22.7243  -19.7513
            29  O2b O    35.9786  -12.3487
            30  P1b P    37.2045  -11.6413
            31  O3b O    38.4169  -10.9413
            32  O0  O    37.8861  -12.8230 #-
            33  O0  O    36.4873  -10.3978 #-
            34  Z   Na   34.4400  -10.5000 #+
            35  Z   Na   37.9400  -13.9300 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   21  26 1
            30   26  27 1
            31   27  28 1
            32   17  29 1 #Up
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   30  33 1


entry: D02401
name: --- - Betadex (NF)
formula: C42H70O35
activity: Pharmaceutic aid [sequestering agent]
remark: Same as: C13183
kcf:
ATOM        77
            1   C1y C    33.4888  -20.3494
            2   C1y C    32.1005  -20.3494
            3   O2x O    31.4176  -21.5321
            4   C1y C    32.1004  -22.7849
            5   C1y C    33.4887  -22.7150
            6   C1y C    34.1716  -21.5322
            7   C1y C    21.2871  -20.3497
            8   C1y C    20.5951  -21.5463
            9   C1y C    21.2773  -22.7295
            10  C1y C    22.6431  -22.7304
            11  C1y C    23.3349  -21.5338
            12  O2x O    22.6528  -20.3506
            13  C1y C    32.1206  -15.6025
            14  C1y C    31.4378  -16.7853
            15  O2x O    32.1206  -17.9681
            16  C1y C    33.4864  -17.9681
            17  C1y C    34.1693  -16.7853
            18  C1y C    33.4864  -15.6025
            19  C1y C    22.6543  -15.6025
            20  C1y C    21.2885  -15.6025
            21  C1y C    20.6056  -16.7853
            22  C1y C    21.2885  -17.9681
            23  C1y C    22.6543  -17.9681
            24  O2x O    23.3372  -16.7853
            25  C1y C    23.8371  -12.1882
            26  C1y C    23.8371  -13.5540
            27  C1y C    25.0199  -14.2369
            28  O2x O    26.2028  -13.5540
            29  C1y C    26.2028  -12.1882
            30  C1y C    25.0199  -11.5053
            31  C1b C    27.3855  -14.2369
            32  C1y C    28.5683  -13.5540
            33  C1y C    28.5683  -12.1882
            34  O2x O    27.3855  -11.5053
            35  O2x O    29.7511  -14.2369
            36  C1y C    30.9339  -13.5540
            37  C1y C    30.9339  -12.1882
            38  C1y C    29.7511  -11.5053
            39  O1a O    22.6544  -11.5053
            40  O1a O    29.7511  -10.1399
            41  O1a O    25.0199  -10.1398
            42  O2x O    22.6544  -14.2369
            43  O1a O    32.1206  -11.5031
            44  O2x O    32.1206  -14.2391
            45  O1a O    27.3855  -15.6026
            46  O1a O    35.5143  -16.7849
            47  O2x O    34.1749  -19.1600
            48  O1a O    20.6114  -14.4294
            49  O2x O    20.6004  -19.1594
            50  O1a O    19.2620  -16.7849
            51  C1b C    23.3532  -19.1789
            52  C1b C    25.0199  -16.0173
            53  C1b C    30.0516  -16.7856
            54  O1a O    34.1639  -14.4288
            55  O1a O    26.1863  -16.6908
            56  O1a O    29.3785  -17.9520
            57  O1a O    24.7247  -19.1792
            58  O1a O    19.2618  -21.5454
            59  O2x O    23.3222  -23.9080
            60  O2x O    31.4219  -23.8902
            61  O1a O    34.1611  -23.8802
            62  C1b C    24.7249  -21.5345
            63  O1a O    20.6131  -23.8790
            64  C1b C    31.4318  -19.1917
            65  O1a O    35.5145  -21.5324
            66  O1a O    30.0517  -19.1918
            67  O1a O    25.4044  -20.3590
            68  C1y C    26.6683  -23.9080
            69  O2x O    27.3544  -25.0960
            70  C1y C    28.7202  -25.0958
            71  C1y C    29.4029  -23.9130
            72  C1y C    28.7168  -22.7250
            73  C1y C    27.3510  -22.7251
            74  O1a O    29.4003  -21.5408
            75  C1b C    29.4107  -26.2923
            76  O1a O    26.6517  -21.5135
            77  O1a O    30.8022  -26.2918
BOND        84
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   32  31 1 #Down
            32   32  33 1
            33   33  34 1 #Up
            34   29  34 1 #Up
            35   32  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   25  39 1 #Down
            41   38  40 1 #Down
            42   30  41 1 #Up
            43   26  42 1 #Up
            44   37  43 1 #Up
            45   36  44 1 #Up
            46   31  45 1
            47   19  42 1 #Up
            48   13  44 1 #Up
            49   17  46 1 #Up
            50   16  47 1 #Up
            51   20  48 1 #Up
            52   22  49 1 #Up
            53   21  50 1 #Down
            54   23  51 1 #Down
            55   27  52 1 #Down
            56   14  53 1 #Down
            57   18  54 1 #Down
            58   52  55 1
            59   53  56 1
            60   51  57 1
            61    7  49 1 #Up
            62    1  47 1 #Up
            63    8  58 1 #Up
            64   10  59 1 #Up
            65    4  60 1 #Up
            66    5  61 1 #Up
            67   11  62 1 #Down
            68    9  63 1 #Down
            69    2  64 1 #Down
            70    6  65 1 #Down
            71   64  66 1
            72   62  67 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   68  73 1
            79   71  60 1 #Down
            80   68  59 1 #Down
            81   72  74 1 #Up
            82   70  75 1 #Up
            83   73  76 1 #Down
            84   75  77 1


entry: D02402
formula: Tl. Cl
name:
--- 
- Thallous chloride Tl 201 (USP)
- Thallium (201Tl) chloride injection (JP15)
- Thallous chloride Tl 201 (TN)

kcf:
ATOM        2
            1   Z   Tl   23.7341  -17.9308 #+
            2   X   Cl   26.1441  -17.9308 #-
BOND        0


entry: D02403
name: --- - Potassium phosphate, dibasic (JAN/USP) - Mediject P (TN)
formula: HPO4. 2K
activity: Regulator [calcium]
remark: Same as: C13197 Therapeutic category: 3319
comment: Component of Saliveht (TN)
kcf:
ATOM        7
            1   P1b P    24.2229  -18.2608
            2   O3b O    24.1925  -16.8611
            3   O0  O    24.1925  -19.6605 #-
            4   O0  O    25.6694  -18.2608 #-
            5   O1c O    22.8699  -18.2608
            6   Z   K    27.7535  -18.3414 #+
            7   Z   K    26.0735  -19.7636 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D02404
name: --- - Procaterol hydrochloride (USAN) - Pro-Air (TN)
formula: C16H22N2O3. HCl
activity: Bronchodilator
remark: Same as: C13235 Therapeutic category: 2259
kcf:
ATOM        22
            1   X   Cl   28.2236  -18.2902
            2   C8y C    18.4797  -14.4198
            3   C8y C    18.4797  -15.8198
            4   C8y C    19.6920  -16.5197
            5   C8y C    20.9044  -15.8198
            6   C8x C    20.9044  -14.4198
            7   C8x C    19.6920  -13.7199
            8   N4x N    17.2673  -16.5197
            9   C8y C    17.2673  -17.9197
            10  C8x C    18.4797  -18.6196
            11  C8x C    19.6920  -17.9197
            12  C1c C    22.1419  -16.5197
            13  C1c C    23.3543  -15.8198
            14  N1b N    24.5666  -16.5197
            15  C1c C    25.7790  -15.8198
            16  C1a C    26.9914  -16.5197
            17  O1a O    22.1481  -17.9194
            18  C1b C    23.3543  -14.4200
            19  C1a C    25.7790  -14.4199
            20  C1a C    22.1420  -13.7201
            21  O1a O    17.2673  -13.7199
            22  O5x O    16.0719  -18.6100
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 1
            18   13  18 1
            19   15  19 1
            20   18  20 1
            21    2  21 1
            22    9  22 2


entry: D02405
name: --- - Penicillin V benzathine (USP)
formula: (C16H18N2O5S)2. C16H20N2
activity: Antibacterial
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        66
            1   C8x C    20.8622   -9.4468
            2   C8x C    20.8622   -8.0470
            3   C8x C    22.0774   -7.3472
            4   C8x C    23.2854   -8.0470
            5   C8y C    23.2854   -9.4468
            6   C8x C    22.0774  -10.1467
            7   C1b C    24.4889  -10.1467
            8   N1b N    25.6978   -9.4540
            9   C1b C    26.9066  -10.1538
            10  C1b C    28.1155   -9.4609
            11  N1b N    29.3244  -10.1608
            12  C1b C    30.5334   -9.4681
            13  C8y C    31.7423  -10.1679
            14  C8x C    32.9529   -9.4710
            15  C8x C    34.1618  -10.1708
            16  C8x C    34.1601  -11.5677
            17  C8x C    32.9495  -12.2647
            18  C8x C    31.7404  -11.5648
            19  N1y N    14.6649  -10.9150
            20  C1y C    14.6649   -9.5050
            21  C1y C    16.0034  -11.3374
            22  C5x C    13.2611  -10.9150
            23  C1y C    13.2611   -9.5050
            24  S2x S    15.9976   -9.0767
            25  C1z C    16.8245  -10.2071
            26  C6a C    16.4437  -12.6818
            27  O5x O    12.2676  -11.9026
            28  N1b N    12.2676   -8.5176
            29  C1a C    17.8060  -11.0757
            30  C1a C    17.8774   -9.3029
            31  O6a O    17.8178  -12.9673
            32  C5a C    10.9112   -8.8864
            33  C1b C     9.9237   -7.8929
            34  O5a O    10.5542  -10.2367
            35  O2a O     8.5674   -8.2559
            36  C8y C     7.5797   -7.2624
            37  C8x C     7.9485   -5.9119
            38  C8x C     6.2294   -7.6253
            39  C8x C     6.9552   -4.9185
            40  C8x C     5.2359   -6.6376
            41  C8x C     5.6047   -5.2813
            42  O6a O    15.5056  -13.7307
            43  N1y N    14.6649  -10.9150
            44  C1y C    14.6649   -9.5050
            45  C1y C    13.2611   -9.5050
            46  N1b N    12.2676   -8.5176
            47  C5a C    10.9112   -8.8864
            48  C1b C     9.9237   -7.8929
            49  O2a O     8.5674   -8.2559
            50  C8y C     7.5797   -7.2624
            51  C8x C     7.9485   -5.9119
            52  C8x C     6.9552   -4.9185
            53  C8x C     5.6047   -5.2813
            54  C8x C     5.2359   -6.6376
            55  C8x C     6.2294   -7.6253
            56  O5a O    10.5542  -10.2367
            57  C5x C    13.2611  -10.9150
            58  O5x O    12.2676  -11.9026
            59  S2x S    15.9976   -9.0767
            60  C1z C    16.8245  -10.2071
            61  C1y C    16.0034  -11.3374
            62  C6a C    16.4437  -12.6818
            63  O6a O    17.8178  -12.9673
            64  O6a O    15.5056  -13.7307
            65  C1a C    17.8060  -11.0757
            66  C1a C    17.8774   -9.3029
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  13 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
            23   20  23 1
            24   20  24 1
            25   21  25 1
            26   21  26 1 #Down
            27   22  27 2
            28   23  28 1 #Up
            29   25  29 1
            30   25  30 1
            31   26  31 2
            32   28  32 1
            33   32  33 1
            34   32  34 2
            35   33  35 1
            36   35  36 1
            37   36  37 2
            38   36  38 1
            39   37  39 1
            40   38  40 2
            41   39  41 2
            42   22  23 1
            43   24  25 1
            44   40  41 1
            45   26  42 1
            46   43  44 1
            47   43  61 1
            48   43  57 1
            49   44  45 1
            50   44  59 1
            51   61  60 1
            52   61  62 1 #Down
            53   57  58 2
            54   45  46 1 #Up
            55   60  65 1
            56   60  66 1
            57   62  63 2
            58   46  47 1
            59   47  48 1
            60   47  56 2
            61   48  49 1
            62   49  50 1
            63   50  51 2
            64   50  55 1
            65   51  52 1
            66   55  54 2
            67   52  53 2
            68   57  45 1
            69   59  60 1
            70   54  53 1
            71   62  64 1


entry: D02406
name: --- - Cefatrizine (USAN) - CFT
formula: C18H18N6O5S2
activity: Antibacterial
remark: Therapeutic category: 6132
comment: semisynthetic cephalosporin: narrow spectrum cephalosporin
kcf:
ATOM        31
            1   C1y C    27.8488  -14.8937
            2   N1y N    27.8488  -16.2925
            3   C2y C    29.0602  -16.9917
            4   C2y C    30.2717  -16.2925
            5   C1x C    30.2717  -14.8937
            6   S2x S    29.0602  -14.1943
            7   C1y C    26.4499  -14.8937
            8   C5x C    26.4499  -16.2925
            9   N1b N    25.2387  -14.1943
            10  C5a C    24.0272  -14.8937
            11  O5a O    24.0272  -16.2925
            12  O5x O    25.2387  -16.9917
            13  C1c C    22.8158  -14.1943
            14  C1b C    31.5016  -17.0029
            15  C6a C    29.0602  -18.3903
            16  O6a O    27.8320  -19.0996
            17  O6a O    30.2547  -19.0801
            18  C8y C    21.5849  -14.9054
            19  C8x C    20.3750  -14.2068
            20  C8x C    19.1651  -14.9054
            21  C8y C    19.1651  -16.3024
            22  C8x C    20.3750  -17.0009
            23  C8x C    21.5849  -16.3024
            24  N1a N    22.8158  -12.7909
            25  S2a S    32.7180  -16.3009
            26  C8y C    33.9291  -17.0004
            27  C8x C    34.3662  -18.3270
            28  N5x N    35.7660  -18.3249
            29  N5x N    36.1965  -16.9931
            30  N4x N    35.0629  -16.1721
            31  O1a O    17.9614  -16.9974
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   21  31 1


entry: D02407
name: --- - Lidamidine hydrochloride (USAN)
formula: C11H16N4O. HCl
activity: Antiperistaltic
kcf:
ATOM        17
            1   C8y C    20.4695  -19.8183
            2   C8x C    19.2555  -19.1179
            3   C8x C    19.2555  -17.7170
            4   C8x C    20.4695  -17.0166
            5   C8y C    21.6836  -17.6703
            6   C8y C    21.6836  -19.0711
            7   C1a C    22.8976  -16.9699
            8   C1a C    20.4695  -21.2191
            9   N1b N    22.8976  -19.7715
            10  C5a C    24.1116  -19.0711
            11  N1b N    25.3257  -19.7249
            12  C2c C    26.5397  -19.0245
            13  O5a O    24.1116  -17.6703
            14  N2a N    26.5397  -17.6237
            15  N1b N    27.7537  -19.7249
            16  C1a C    28.9678  -19.0245
            17  X   Cl   32.6562  -19.0245
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 2
            15   12  15 1
            16   15  16 1


entry: D02408
name: --- - Trimipramine maleate (JAN/USAN) - Surmontil (TN)
formula: C20H26N2. C4H4O4
activity: Antidepressant
remark: Same as: C14029 Therapeutic category: 1174
comment: norepinephrine reuptake inhibitor
kcf:
ATOM        30
            1   N1y N    21.6657  -17.6768
            2   C8y C    23.0181  -17.6768
            3   C8y C    20.9195  -16.8839
            4   C1b C    21.6657  -19.0758
            5   C8y C    23.9974  -16.6974
            6   C8x C    23.3911  -18.9359
            7   C8y C    20.9195  -15.4848
            8   C8x C    19.7535  -17.5369
            9   C1c C    20.4065  -19.8219
            10  C1x C    23.9974  -15.4848
            11  C8x C    25.2566  -17.0705
            12  C8x C    24.6969  -19.2623
            13  C1x C    22.4584  -14.5522
            14  C8x C    19.7535  -14.7853
            15  C8x C    18.5877  -16.8839
            16  C1b C    19.1473  -19.0758
            17  C1a C    20.4065  -21.2677
            18  C8x C    25.6296  -18.3296
            19  C8x C    18.5877  -15.4848
            20  N1c N    17.9347  -19.8219
            21  C1a C    16.6290  -19.0758
            22  C1a C    17.9347  -21.2677
            23  C6a C    32.6022  -18.9825
            24  C2b C    31.9493  -17.8167
            25  O6a O    31.9493  -20.1484
            26  O6a O    33.9546  -18.9825
            27  C2b C    30.2704  -17.8167
            28  C6a C    29.5709  -18.9825
            29  O6a O    28.1718  -18.9825
            30  O6a O    30.2704  -20.1484
BOND        31
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 2
            6     7  13 1
            7     7  14 1
            8     8  15 2
            9     9  16 1
            10    9  17 1
            11   11  18 2
            12   14  19 2
            13   16  20 1
            14   20  21 1
            15   20  22 1
            16   10  13 1
            17   12  18 1
            18   15  19 1
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 2
            23    2   6 1
            24    3   7 2
            25   23  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 2
            29   27  28 1
            30   28  29 1
            31   28  30 2


entry: D02409
name: --- - Caffeine and sodium benzoate (JP15) - Sodium caffeine benzoate - Annaca (TN)
formula: C8H10N4O2. H2O. C7H5O2. Na
remark: Same as: C13403 Therapeutic category: 2115
comment: Component of Hydantol F (TN)
kcf:
ATOM        25
            1   C8y C    12.9806  -19.1233
            2   C8y C    12.9806  -20.5498
            3   C8y C    14.1850  -18.4157
            4   N4y N    11.6767  -18.6905
            5   N4y N    14.1850  -21.2340
            6   N5x N    11.6767  -20.9825
            7   N4y N    15.4070  -19.1524
            8   O5x O    14.1850  -17.0359
            9   C8x C    10.8583  -19.8481
            10  C1a C    11.0572  -17.4099
            11  C8y C    15.4070  -20.4972
            12  C1a C    14.1850  -22.6664
            13  C1a C    16.6758  -18.3284
            14  O5x O    16.6582  -21.1521
            15  C8y C    24.4584  -19.6577
            16  C8x C    25.6649  -20.3571
            17  C8x C    23.2402  -20.3571
            18  C6a C    24.4642  -18.3989
            19  C8x C    25.6649  -21.7560
            20  C8x C    23.2402  -21.7560
            21  O6a O    23.2460  -17.6879
            22  O0  O    25.6706  -17.6939 #-
            23  C8x C    24.4584  -22.4612
            24  Z   Na   27.3483  -17.7128 #+
            25  O0  O    19.7400  -19.8800
BOND        24
            1     4   9 1
            2     4  10 1
            3     5  11 1
            4     5  12 1
            5     7  13 1
            6    11  14 2
            7     6   9 2
            8     7  11 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15    3   8 2
            16   15  16 2
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   17  20 2
            21   18  21 2
            22   18  22 1
            23   19  23 2
            24   20  23 1


entry: D02410
name: --- - Selfotel (USAN)
formula: C7H14NO5P
activity: NMDA antagonist
remark: Same as: C13735
kcf:
ATOM        14
            1   C1x C    24.2369  -17.4557
            2   C1y C    24.2369  -18.8488
            3   C1x C    25.4463  -19.5453
            4   C1x C    26.6485  -18.8488
            5   N1x N    26.6485  -17.4557
            6   C1y C    25.4463  -16.7591
            7   C6a C    25.4483  -15.4589
            8   C1b C    23.0308  -19.5458
            9   P1b P    21.8703  -18.8500
            10  O6a O    24.2890  -14.8537
            11  O6a O    26.6557  -14.7638
            12  O1c O    21.8696  -17.4104
            13  O3b O    20.4785  -19.5937
            14  O1c O    20.5669  -18.1521
BOND        14
            1     6   7 1 #Up
            2     1   2 1
            3     2   8 1 #Up
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     7  10 1
            8     4   5 1
            9     7  11 2
            10    5   6 1
            11    9  12 1
            12    6   1 1
            13    9  13 2
            14    9  14 1


entry: D02411
name: --- - Potassium sorbate (NF)
formula: C6H7O2. K
activity: Pharmaceutic aid [antimicrobial agent]
kcf:
ATOM        9
            1   O0  O    20.2999  -19.3433 #-
            2   C6a C    21.5123  -18.6433
            3   C2b C    22.7247  -19.3433
            4   C2b C    23.9373  -18.6433
            5   C2b C    25.1497  -19.3433
            6   C2b C    26.3621  -18.6433
            7   C1a C    27.5746  -19.3433
            8   O6a O    21.5123  -17.2433
            9   Z   K    18.4927  -19.3084 #+
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     2   8 2


entry: D02412
name: --- - Ascorbyl palmitate (NF)
formula: C22H38O7
activity: Pharmaceutic aid [antioxidant]
kcf:
ATOM        29
            1   C2y C    36.8900  -19.5300
            2   C2y C    35.4900  -19.5300
            3   C1y C    35.0700  -18.1300
            4   O7x O    36.1900  -17.3600
            5   C7x C    37.3100  -18.1300
            6   O7x O    38.7100  -17.7100
            7   O1a O    37.7300  -20.6500
            8   O1a O    34.6500  -20.6500
            9   C1c C    33.8800  -17.4300
            10  C1b C    32.6900  -18.1300
            11  O7a O    31.4300  -17.4300
            12  O1a O    33.8800  -16.0300
            13  C7a C    30.2400  -18.1300
            14  C1a C    25.9000  -17.4300
            15  C1b C    27.5100  -18.1300
            16  C1b C    28.6300  -17.4300
            17  O7a O    30.2400  -19.5300
            18  C1b C    27.5100  -18.1300
            19  C1b C    28.6300  -17.4300
            20  C1b C    27.5100  -18.1300
            21  C1b C    28.6300  -17.4300
            22  C1b C    27.5100  -18.1300
            23  C1b C    28.6300  -17.4300
            24  C1b C    27.5100  -18.1300
            25  C1b C    28.6300  -17.4300
            26  C1b C    27.5100  -18.1300
            27  C1b C    28.6300  -17.4300
            28  C1b C    27.5100  -18.1300
            29  C1b C    28.6300  -17.4300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     1   7 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Down
            13   11  13 1
            14   13  17 2
            15   14  15 1
            16   15  16 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  13 1


entry: D02413
name: --- - Butylated hydroxytoluene (NF)
formula: C15H24O
activity: Pharmaceutic aid [antioxidant]
remark: Same as: C14693
kcf:
ATOM        16
            1   C8y C    19.9841  -16.6732
            2   C8x C    19.9841  -18.0816
            3   C8y C    21.2039  -18.7858
            4   C8x C    22.4235  -18.0816
            5   C8y C    22.4235  -16.6732
            6   C8y C    21.2039  -15.9690
            7   C1d C    18.7645  -15.9690
            8   C1d C    23.6447  -15.9682
            9   C1a C    24.8658  -16.6732
            10  C1a C    23.6447  -14.5606
            11  C1a C    17.5440  -16.6736
            12  C1a C    18.7645  -14.5606
            13  C1a C    21.2039  -20.1942
            14  O1a O    21.2039  -14.7015
            15  C1a C    24.8667  -15.2648
            16  C1a C    17.5429  -15.2648
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1


entry: D02414
name: --- - Oxyquinoline sulfate (NF)
formula: (C9H7NO)2. H2SO4
activity: Pharmaceutic aid [complexing agent]
comment: Component of Aci-jel (TN)
kcf:
ATOM        27
            1   C8x C    20.3602  -17.1927
            2   C8x C    20.3602  -18.5998
            3   C8x C    21.5826  -19.3068
            4   C8y C    21.5826  -16.4926
            5   C8y C    22.8211  -17.1927
            6   C8y C    22.7919  -18.5998
            7   C8x C    24.0084  -19.3119
            8   C8x C    25.2309  -18.6101
            9   C8x C    25.1900  -17.2030
            10  N5x N    24.0204  -16.4979
            11  O1a O    21.5843  -15.1326
            12  S4a S    29.5802  -16.6369
            13  O1d O    30.9801  -16.6369
            14  O1d O    28.1803  -16.6767
            15  O3c O    29.6431  -18.0368
            16  O3c O    29.5837  -15.2369
            17  C8x C    20.3602  -17.1927
            18  C8x C    20.3602  -18.5998
            19  C8x C    21.5826  -19.3068
            20  C8y C    22.7919  -18.5998
            21  C8y C    22.8211  -17.1927
            22  N5x N    24.0204  -16.4979
            23  C8x C    25.1900  -17.2030
            24  C8x C    25.2309  -18.6101
            25  C8x C    24.0084  -19.3119
            26  C8y C    21.5826  -16.4926
            27  O1a O    21.5843  -15.1326
BOND        28
            1    12  13 1
            2    12  14 1
            3    12  15 2
            4    12  16 2
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     5   6 1
            9     6   7 1
            10    7   8 2
            11    8   9 1
            12    9  10 2
            13   10   5 1
            14    5   4 2
            15    4  11 1
            16    4   1 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   21  20 1
            21   20  25 1
            22   25  24 2
            23   24  23 1
            24   23  22 2
            25   22  21 1
            26   21  26 2
            27   26  27 1
            28   26  17 1


entry: D02415
name: --- - Apalcillin sodium (USAN)
formula: C25H22N5O6S. Na
activity: Antibacterial
remark: Therapeutic category: 6131
kcf:
ATOM        38
            1   C1y C    31.6400  -15.1200
            2   C5x C    31.6400  -16.5200
            3   N1y N    33.0400  -16.5200
            4   C1y C    33.0400  -15.1200
            5   C1y C    34.3700  -16.9400
            6   C1z C    35.2100  -15.8200
            7   S2x S    34.3700  -14.7000
            8   C1a C    36.1900  -16.8000
            9   C1a C    36.1900  -14.8400
            10  C6a C    34.8600  -18.3400
            11  O0  O    36.2600  -18.3400 #-
            12  O6a O    34.0200  -19.4600
            13  N1b N    30.4500  -14.4200
            14  C5a C    29.2600  -15.1200
            15  O5x O    30.4500  -17.2200
            16  O5a O    29.2600  -16.5200
            17  C1c C    28.0000  -14.4200
            18  C8y C    28.0000  -13.0200
            19  C8x C    29.2600  -12.3200
            20  C8x C    29.2600  -10.9200
            21  C8x C    28.0000  -10.2200
            22  C8x C    26.8100  -10.9200
            23  C8x C    26.8100  -12.3200
            24  N1b N    26.8100  -15.1200
            25  C5a C    25.6200  -14.4200
            26  C8y C    24.3600  -15.1200
            27  O5a O    25.6200  -13.0200
            28  C8y C    23.1700  -14.4200
            29  C8y C    21.9100  -15.1200
            30  C8y C    21.9100  -16.5200
            31  N5x N    23.1700  -17.2200
            32  C8x C    24.3600  -16.5200
            33  N5x N    20.6976  -14.4200
            34  C8x C    19.4851  -15.1200
            35  C8x C    19.4851  -16.5200
            36  C8x C    20.6976  -17.2200
            37  O1a O    23.1872  -13.0201
            38  Z   Na   38.0800  -18.4100 #+
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   29  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   30  36 1
            41   28  37 1


entry: D02416
name: --- - Aluminum hydroxide, dried (JP15/USP) - ALterna GEL (TN)
formula: AlH3O3
activity: Antacid
remark: Same as: C13391 Therapeutic category: 2343
comment: Component of Kolantyl (TN), Maalox (TN)
kcf:
ATOM        4
            1   O1a O    21.1515  -15.9925
            2   Z   Al   22.3633  -15.2909
            3   O1a O    23.7151  -15.9853
            4   O1a O    22.3602  -13.8878
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1


entry: D02417
name: --- - Flutropium bromide (JAN) - Flutropium bromide monohydrate - Flubron (TN)
formula: C24H29FNO3. H2O. Br
remark: Therapeutic category: 2259
kcf:
ATOM        31
            1   O0  O    34.0872  -14.6179
            2   C1x C    21.0238  -16.4308
            3   C1x C    21.3519  -15.2591
            4   C1y C    22.1955  -16.1496
            5   C1y C    22.5236  -14.9779
            6   N2y N    21.2582  -13.6656 #+
            7   C1x C    24.0702  -16.1496
            8   C1x C    23.7890  -14.9779
            9   C1y C    25.1013  -16.7120
            10  O7a O    26.1793  -17.6025
            11  C7a C    27.3979  -17.6025
            12  C1d C    28.0072  -16.5245
            13  O7a O    28.0072  -18.7273
            14  C8y C    29.2258  -16.5245
            15  C8y C    27.3979  -15.4934
            16  C8x C    29.9320  -17.7482
            17  C8x C    31.3320  -17.7485
            18  C8x C    32.0322  -16.5362
            19  C8x C    31.3261  -15.3125
            20  C8x C    29.9261  -15.3122
            21  C1a C    20.5091  -12.4814
            22  C1b C    20.0289  -14.2783
            23  C1b C    18.8562  -13.5018
            24  X   F    17.5790  -14.1385
            25  C8x C    25.9979  -15.4934
            26  C8x C    28.0979  -14.2810
            27  C8x C    27.3979  -13.0685
            28  C8x C    25.9979  -13.0685
            29  C8x C    25.2979  -14.2810
            30  O1a O    29.2672  -14.3321
            31  X   Br   22.6100  -12.3900 #-
BOND        32
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14    5   6 1
            15    8   9 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22    6  21 1
            23    6  22 1
            24   22  23 1
            25   23  24 1
            26   15  25 1
            27   15  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   25  29 2
            32   12  30 1


entry: D02418
name: --- - Physostigmine salicylate (JAN/USP) - Antilirium (TN)
formula: C15H23N3O2. C7H4O3
activity: Cholinergic [ophthalmic]
remark: Therapeutic category: 1190 1312
kcf:
ATOM        30
            1   C1z C    23.8106  -17.7402
            2   C8y C    22.5054  -18.1597
            3   C1y C    24.6496  -18.8122
            4   C1x C    24.6030  -16.5747
            5   C1a C    22.9715  -16.6215
            6   C8y C    22.5053  -19.5581
            7   C8x C    21.2935  -17.4605
            8   N2y N    23.8106  -19.9777 #+
            9   N2y N    25.9548  -18.4395 #+
            10  C1x C    25.9548  -17.0410
            11  C8x C    21.2935  -20.2574
            12  C8y C    20.0814  -18.1597
            13  C1a C    24.3700  -21.2829
            14  C8x C    20.0814  -19.5581
            15  O7a O    18.8695  -17.4605
            16  C7a C    17.6575  -18.1597
            17  N1b N    16.4456  -17.4605
            18  O7a O    17.6575  -19.5581
            19  C1a C    15.2336  -18.1597
            20  C1a C    27.0486  -19.5449
            21  C8y C    31.4646  -18.9461
            22  C8y C    32.6762  -19.6452
            23  C8x C    30.2529  -19.6452
            24  C6a C    31.4646  -17.5482
            25  C8x C    32.6762  -21.0435
            26  O0  O    33.9345  -18.9461 #-
            27  C8x C    30.2529  -21.0435
            28  O0  O    32.6296  -16.8491 #-
            29  O6a O    30.2529  -16.8491
            30  C8x C    31.4646  -21.7424
BOND        32
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 2
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 1
            12    2   7 2
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 2
            17    7  12 1
            18    8  13 1
            19   11  14 1
            20   12  15 1
            21   15  16 1
            22    9  20 1
            23   21  22 1
            24   21  23 2
            25   21  24 1
            26   22  25 2
            27   22  26 1
            28   23  27 1
            29   24  28 1
            30   24  29 2
            31   25  30 1
            32   27  30 2


entry: D02419
name: --- - Diphenhydramine salicylate (JAN)
formula: C17H21NO. C7H6O3
remark: Same as: C14015 Therapeutic category: 2649
comment: Component of Travelmin (TN), Despa (TN)
kcf:
ATOM        29
            1   C8y C    35.4176  -17.2194
            2   C8y C    36.6305  -17.9191
            3   C8x C    34.2047  -17.9191
            4   C6a C    35.4176  -15.8198
            5   C8x C    36.6305  -19.3186
            6   O1a O    37.8433  -17.2194
            7   C8x C    34.2047  -19.3186
            8   O6a O    36.6305  -15.1201
            9   O6a O    34.2047  -15.1201
            10  C8x C    35.4176  -20.0183
            11  C1c C    26.8347  -17.2856
            12  C8y C    25.6239  -17.9899
            13  C8y C    28.0515  -17.9899
            14  O2a O    26.8406  -15.8884
            15  C8x C    25.6239  -19.3930
            16  C8x C    24.4130  -17.2856
            17  C8x C    28.0458  -19.3930
            18  C8x C    29.2565  -17.2856
            19  C1b C    28.0515  -15.1840
            20  C8x C    24.4130  -20.0856
            21  C8x C    23.1962  -17.9899
            22  C8x C    29.2565  -20.0856
            23  C8x C    30.4732  -17.9899
            24  C8x C    23.1962  -19.3930
            25  C8x C    30.4673  -19.3930
            26  C1b C    29.2874  -15.8950
            27  N1c N    30.4839  -15.2016
            28  C1a C    31.6732  -15.8857
            29  C1a C    30.4817  -13.7927
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 2
            9     5  10 1
            10    7  10 2
            11   15  20 2
            12   16  21 1
            13   17  22 1
            14   18  23 2
            15   20  24 1
            16   22  25 2
            17   21  24 2
            18   23  25 1
            19   11  12 1
            20   11  13 1
            21   11  14 1
            22   12  15 1
            23   12  16 2
            24   13  17 2
            25   13  18 1
            26   14  19 1
            27   19  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 1


entry: D02420
name: --- - Acetylspiramycin (JP15) - Spiramycin II - Acetylspiramycin (TN)
formula: C45H76N2O15
remark: Same as: C12891 Therapeutic category: 6142
comment: Component of Spiramycin [DR:D05908]
kcf:
ATOM        62
            1   C1y C    26.0065  -22.9878
            2   C1y C    27.1221  -23.6404
            3   O2a O    24.8954  -23.6404
            4   C1y C    26.0065  -21.7061
            5   C1y C    28.2500  -22.9878
            6   N1c N    27.1221  -24.9290
            7   C1y C    23.7855  -24.2818
            8   O2x O    27.1221  -21.0647
            9   C1a C    24.9012  -21.0647
            10  C1y C    28.2500  -21.7061
            11  O1a O    29.3668  -23.6404
            12  C1a C    28.2386  -25.5692
            13  C1a C    26.0122  -25.5692
            14  C1x C    23.7855  -25.5634
            15  O2x O    22.6575  -23.6404
            16  O2a O    30.4999  -19.0840
            17  C1z C    22.6575  -26.2161
            18  C1y C    21.5418  -24.2818
            19  C1y C    27.0598  -15.3977
            20  C1y C    21.5418  -25.5634
            21  C1a C    21.7876  -27.4466
            22  O1a O    23.5626  -27.6070
            23  C1a C    20.4366  -23.6404
            24  C1y C    27.1242  -14.0752
            25  C1y C    25.9672  -16.0676
            26  O1a O    20.4366  -26.2161
            27  C1x C    25.9034  -13.4282
            28  C1b C    28.1583  -13.4224
            29  C1y C    25.9962  -17.4588
            30  O2a O    24.8682  -15.5718
            31  C1y C    25.9034  -12.1295
            32  C4a C    29.2807  -14.0582
            33  C1x C    24.7754  -18.0542
            34  C1y C    24.7696  -11.4881
            35  C1a C    27.0133  -11.4825
            36  O4a O    30.3906  -13.4054
            37  C7x C    23.6073  -17.4072
            38  C2x C    23.6597  -12.1295
            39  O2a O    24.7696  -10.2073
            40  O7x O    22.4407  -18.0486
            41  O7x O    23.6073  -16.1188
            42  C2x C    23.6597  -13.4282
            43  C1y C    21.2900  -17.3491
            44  C2x C    22.5203  -14.0752
            45  C1x C    21.2730  -15.9867
            46  C1a C    20.2028  -18.0143
            47  C2x C    22.5499  -15.3806
            48  C1a C    24.8578  -14.2894
            49  O7a O    27.0975  -18.1338
            50  C7a C    27.0987  -19.3538
            51  O7a O    28.2770  -20.0327
            52  C1a C    25.9682  -20.0347
            53  C1y C    23.6604   -9.5669
            54  O2x O    23.6644   -8.2912
            55  C1y C    22.5551   -7.6507
            56  C1y C    21.4459   -8.2912
            57  C1x C    21.4459   -9.5720
            58  C1x C    22.5551  -10.2124
            59  C1a C    22.5551   -6.3699
            60  N1c N    20.3367   -7.6507
            61  C1a C    20.3367   -6.3699
            62  C1a C    19.2274   -8.2912
BOND        65
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43   50  51 2
            44    7  15 1
            45   50  52 1
            46   53  39 1 #Up
            47   10  16 1 #Up
            48   14  17 1
            49   15  18 1
            50   19  16 1 #Down
            51   17  20 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  53 1
            58   17  21 1 #Down
            59   55  59 1 #Down
            60   17  22 1 #Up
            61   56  60 1 #Down
            62   18  23 1 #Down
            63   60  61 1
            64   19  24 1
            65   60  62 1


entry: D02423
name: --- - Sodium trimetaphosphate (USAN)
formula: P3O9. 3Na
activity: Pharmaceutic aid
kcf:
ATOM        15
            1   O2x O    25.9700  -17.6261
            2   P1b P    25.9700  -18.9919
            3   O2x O    27.1528  -19.6748
            4   P1b P    28.3357  -18.9919
            5   O2x O    28.3357  -17.6261
            6   P1b P    27.1528  -16.9433
            7   O0  O    28.3375  -20.3577 #-
            8   O0  O    25.9700  -20.3577 #-
            9   O3b O    29.7032  -18.9919
            10  O3b O    24.6042  -18.9919
            11  O0  O    28.3375  -16.2604 #-
            12  O3b O    25.9700  -16.2604
            13  Z   Na   30.2400  -16.1700 #+
            14  Z   Na   28.2100  -21.7700 #+
            15  Z   Na   25.6200  -21.7000 #+
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     2   8 1
            9     4   9 2
            10    2  10 2
            11    6  11 1
            12    6  12 2


entry: D02424
name: --- - Glyprothiazol - IPTD
formula: C11H14N4O2S2
kcf:
ATOM        19
            1   C8y C    29.0911  -15.6256
            2   S4a S    30.3007  -14.9278
            3   C8x C    29.0911  -17.0214
            4   C8x C    27.8815  -14.9278
            5   N1b N    31.5102  -15.6256
            6   O3c O    29.3238  -13.9044
            7   O3c O    31.2777  -13.9044
            8   C8x C    27.8815  -17.7192
            9   C8x C    26.6720  -15.6256
            10  C8y C    32.7198  -14.9278
            11  C8y C    26.6720  -17.0214
            12  S2x S    33.8609  -15.7328
            13  N5x N    33.1208  -13.5647
            14  N1a N    25.4624  -17.7192
            15  C8y C    34.9633  -14.8971
            16  N5x N    34.5233  -13.5501
            17  C1c C    36.1757  -15.5971
            18  C1a C    37.3882  -14.8971
            19  C1a C    36.1756  -17.0099
BOND        20
            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   12  15 1
            15   13  16 1
            16    9  11 2
            17   15  16 2
            18   15  17 1
            19   17  18 1
            20   17  19 1


entry: D02425
name: --- - Carbutamide - Invenol (TN)
formula: C11H17N3O3S
comment: withdrawal drug
kcf:
ATOM        18
            1   C8y C    18.8472  -12.3307
            2   S4a S    20.0124  -11.6315
            3   C8x C    17.6354  -11.6315
            4   C8x C    18.8472  -13.6357
            5   N1b N    21.5505  -12.3773
            6   O3c O    20.8048  -10.4197
            7   O3c O    19.0336  -10.3731
            8   C8x C    16.4236  -12.2841
            9   C8x C    17.6354  -14.3815
            10  C5a C    22.6691  -11.6315
            11  C8y C    16.4236  -13.6824
            12  N1b N    23.8810  -12.2841
            13  O5a O    22.6691  -10.2799
            14  N1a N    15.2583  -14.3815
            15  C1b C    24.9996  -11.5383
            16  C1b C    26.1647  -12.2375
            17  C1b C    27.3766  -11.4917
            18  C1a C    28.4486  -12.0977
BOND        18
            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   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2


entry: D02426
name: --- - Glycyclamide - Tolcyclamide
formula: C14H20N2O3S
kcf:
ATOM        20
            1   C8x C     4.8300   -9.5900
            2   C8y C     4.8300  -10.9900
            3   C8x C     6.0424  -11.6900
            4   C8x C     7.2549  -10.9900
            5   C8y C     7.2549   -9.5900
            6   C8x C     6.0424   -8.8900
            7   N1b N     9.6797   -9.5900
            8   S4a S     8.4673   -8.8900
            9   N1b N    12.1046   -9.5900
            10  C5a C    10.8922   -8.8900
            11  C1y C    13.3170   -8.8900
            12  O3c O     9.4573   -7.9001
            13  O3c O     7.4774   -7.9001
            14  O5a O    10.8922   -7.4903
            15  C1x C    14.5166   -9.5827
            16  C1x C    15.7291   -8.8828
            17  C1x C    15.7292   -7.4828
            18  C1x C    14.5296   -6.7901
            19  C1x C    13.3171   -7.4900
            20  C1a C     3.6176  -11.6900
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     7   8 1
            8     5   8 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12    8  12 2
            13    8  13 2
            14   10  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  19 1
            21    2  20 1


entry: D02427
name: --- - Glibornuride (USAN) - Glutril (TN)
formula: C18H26N2O4S
activity: Antidiabetic
kcf:
ATOM        25
            1   C1z C    27.7996  -16.7237
            2   S4a S    21.5497  -20.1287
            3   N1b N    23.0422  -20.8283
            4   C5a C    24.0683  -20.1287
            5   N1b N    25.2344  -20.7350
            6   O5a O    24.0683  -18.8227
            7   C1y C    26.3071  -20.0353
            8   C1y C    27.3799  -19.2425
            9   C1y C    25.7474  -18.8227
            10  C1z C    26.6337  -17.8899
            11  C1x C    28.6392  -19.4756
            12  C1x C    27.9862  -18.1231
            13  C1a C    29.1056  -16.4439
            14  C1a C    27.2866  -15.4644
            15  C1a C    25.7474  -17.0037
            16  O1a O    24.7213  -17.9365
            17  O3c O    20.5597  -19.1387
            18  O3c O    22.5396  -19.1387
            19  C8y C    20.3373  -20.8287
            20  C8x C    19.1628  -20.1510
            21  C8x C    17.9505  -20.8513
            22  C8y C    17.9509  -22.2513
            23  C8x C    19.1253  -22.9290
            24  C8x C    20.3376  -22.2287
            25  C1a C    16.7118  -22.9673
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 2
            5     5   7 1
            6     7   8 1
            7     7   9 1
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11   12  11 1
            12    1   8 1
            13   10   1 1
            14    1  13 1
            15    1  14 1
            16   10  15 1
            17    9  16 1
            18    2  17 2
            19    2  18 2
            20    2  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1


entry: D02428
name: --- - Glisentide - Glypentide - Staticum (TN)
formula: C22H27N3O5S
kcf:
ATOM        31
            1   C8y C    28.7846  -13.7160
            2   C5a C    27.5749  -14.4139
            3   N1b N    26.3653  -13.7160
            4   O5a O    27.5749  -15.8097
            5   C1b C    25.1557  -14.4139
            6   C1b C    23.8995  -13.7160
            7   C8y C    22.6898  -14.4139
            8   C8x C    22.6898  -15.8097
            9   C8x C    21.4802  -13.7160
            10  C8x C    21.4802  -16.5075
            11  C8x C    20.2705  -14.4139
            12  C8y C    20.2705  -15.8097
            13  S4a S    19.0608  -16.5075
            14  N1b N    17.8512  -15.8097
            15  O3c O    19.0608  -17.9033
            16  O3c O    19.0608  -15.0652
            17  C5a C    16.5950  -16.5075
            18  N1b N    15.3854  -15.8097
            19  O5a O    16.5950  -17.9033
            20  C1y C    14.1757  -16.5075
            21  C1x C    12.9009  -15.9394
            22  C1x C    11.9665  -16.9763
            23  C1x C    12.6640  -18.1853
            24  C1x C    14.0293  -17.8956
            25  C8x C    29.9931  -14.4143
            26  C8x C    31.2021  -13.7167
            27  C8x C    31.2026  -12.3210
            28  C8x C    29.9940  -11.6228
            29  C8y C    28.7850  -12.3203
            30  O2a O    27.5762  -11.6218
            31  C1a C    26.3660  -12.3200
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   11  12 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26    1  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31    1  29 1
            32   29  30 1
            33   30  31 1


entry: D02429
name: --- - Glisolamide - Glysolamide - Diabenor (TN)
formula: C20H26N4O5S
kcf:
ATOM        30
            1   C8y C    38.0080  -13.9872
            2   C5a C    36.7964  -14.6862
            3   N1b N    35.5848  -13.9872
            4   O5a O    36.7964  -16.0842
            5   C1b C    34.3732  -14.6862
            6   C1b C    33.1150  -13.9872
            7   C8y C    31.9034  -14.6862
            8   C8x C    31.9034  -16.0842
            9   C8x C    30.6918  -13.9872
            10  C8x C    30.6918  -16.7831
            11  C8x C    29.4803  -14.6862
            12  C8y C    29.4803  -16.0842
            13  S4a S    28.2686  -16.7831
            14  N1b N    27.1037  -16.0842
            15  O3c O    28.2686  -18.1811
            16  O3c O    28.2686  -15.3385
            17  C5a C    25.8455  -16.7831
            18  N1b N    24.6339  -16.0842
            19  O5a O    25.8455  -18.1811
            20  C1y C    23.4234  -16.7835
            21  C1x C    22.2116  -16.0844
            22  C1x C    21.0010  -16.7837
            23  C1x C    21.0015  -18.1817
            24  C1x C    22.2135  -18.8809
            25  C1x C    23.4239  -18.1815
            26  C8x C    39.3376  -14.4151
            27  C8y C    40.1557  -13.2813
            28  O2x O    39.3303  -12.1531
            29  N5x N    38.0021  -12.5895
            30  C1a C    41.5178  -13.2692
BOND        32
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   11  12 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27    1  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 1
            31    1  29 2
            32   27  30 1


entry: D02430
name: --- - Gliquidone - Glurenorm (TN)
formula: C27H33N3O6S
kcf:
ATOM        37
            1   C8y C    19.1370  -16.1949
            2   C8x C    20.3506  -16.8950
            3   C8x C    19.1370  -14.7947
            4   S4a S    17.9235  -16.8950
            5   C8x C    21.5641  -16.1949
            6   C8x C    20.3506  -14.0946
            7   N1b N    16.7101  -16.1949
            8   O3c O    17.9235  -18.2952
            9   O3c O    17.9235  -15.3548
            10  C8y C    21.5641  -14.7947
            11  C5a C    15.4965  -16.8950
            12  C1b C    22.7776  -14.0946
            13  N1b N    14.3297  -16.1949
            14  O5a O    15.4965  -18.2952
            15  C1b C    23.9911  -14.7947
            16  C1y C    13.1161  -16.8950
            17  N1y N    25.1579  -14.0946
            18  C1x C    13.1161  -18.2952
            19  C1x C    11.9026  -16.1949
            20  C5x C    26.3715  -14.7947
            21  C1x C    11.9026  -18.9953
            22  C1x C    10.6892  -16.8950
            23  C8y C    27.5850  -14.0946
            24  O5x O    26.3715  -16.1949
            25  C1x C    10.6892  -18.2952
            26  C8y C    27.5850  -12.7411
            27  C8x C    28.7985  -14.7947
            28  C8x C    28.7985  -12.0410
            29  C8y C    30.0121  -14.0946
            30  C8x C    30.0121  -12.7411
            31  C5x C    25.1459  -12.6945
            32  C1z C    26.3725  -12.0408
            33  O5x O    23.9512  -11.9843
            34  C1a C    25.4847  -10.9208
            35  C1a C    27.2869  -10.9815
            36  O2a O    31.2245  -14.7949
            37  C1a C    32.4381  -14.0945
BOND        40
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            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   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30    6  10 1
            31   22  25 1
            32   29  30 2
            33   17  31 1
            34   26  32 1
            35   32  31 1
            36   31  33 2
            37   32  34 1
            38   32  35 1
            39   29  36 1
            40   36  37 1


entry: D02431
name: --- - Gliflumide (USAN)
formula: C25H29FN4O4S
activity: Antidiabetic
kcf:
ATOM        35
            1   C8y C    28.4818  -16.6677
            2   C8y C    28.4818  -15.2700
            3   C8x C    29.6932  -17.3666
            4   C1c C    27.2704  -17.3666
            5   C8x C    29.6932  -14.5712
            6   O2a O    27.2704  -14.5712
            7   C8y C    30.9045  -16.6677
            8   N1b N    26.0591  -16.6677
            9   C1a C    27.2704  -18.7643
            10  C8x C    30.9045  -15.2700
            11  C1a C    27.2704  -13.1735
            12  X   F    32.0692  -17.3666
            13  C5a C    24.8478  -17.3666
            14  C1b C    23.6364  -16.6677
            15  C8y C    22.4251  -17.3666
            16  C8x C    22.4251  -18.7643
            17  C8x C    21.2603  -16.6677
            18  C8x C    21.2138  -19.4631
            19  C8x C    20.0490  -17.3666
            20  C8y C    20.0490  -18.7643
            21  S4a S    18.8377  -19.4631
            22  N1b N    17.6263  -18.7643
            23  O3c O    18.8377  -20.8608
            24  O3c O    18.8377  -17.8791
            25  C8y C    16.4150  -19.4631
            26  N5x N    15.2037  -18.7643
            27  N5x N    16.4150  -20.8608
            28  C8x C    13.9923  -19.4631
            29  O5a O    24.8478  -18.7643
            30  C8x C    15.2046  -21.5597
            31  C8y C    13.9935  -20.8604
            32  C1b C    12.7823  -21.5604
            33  C1c C    11.5703  -20.8613
            34  C1a C    10.3599  -21.5608
            35  C1a C    11.5698  -19.4631
BOND        37
            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     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 2
            28    7  10 2
            29   19  20 1
            30   13  29 2
            31   27  30 1
            32   30  31 2
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 1


entry: D02432
name: --- - Glicetanile sodium (USAN) - Glydanile
formula: C23H24ClN4O4S. Na
activity: Antidiabetic
kcf:
ATOM        34
            1   N1b N    22.6778  -10.7886
            2   C5a C    21.4663  -11.4875
            3   C1b C    20.2549  -10.7886
            4   C8y C    19.0435  -11.4875
            5   C8x C    19.0435  -12.8854
            6   C8x C    17.8786  -10.7886
            7   C8x C    17.8319  -13.5843
            8   C8x C    16.6671  -11.4875
            9   C8y C    16.6671  -12.8854
            10  S4a S    15.4556  -13.5843
            11  N0  N    14.2442  -12.8854 #-
            12  O3c O    15.4556  -14.9821
            13  O3c O    15.4556  -12.0001
            14  C8y C    13.0328  -13.5843
            15  N5x N    11.8213  -12.8854
            16  N5x N    13.0328  -14.9821
            17  C8x C    10.6098  -13.5843
            18  O5a O    21.4663  -12.8854
            19  C8x C    11.8213  -15.6345
            20  C8y C    10.6098  -14.9821
            21  C1b C     9.3984  -15.6810
            22  C1c C     8.1869  -14.9821
            23  C1a C     6.9755  -15.6810
            24  C1a C     8.1869  -13.5843
            25  C8y C    23.8881  -11.4879
            26  C8y C    23.8876  -12.8854
            27  C8x C    25.0980  -13.5847
            28  C8x C    26.3088  -12.8862
            29  C8y C    26.3092  -11.4887
            30  C8x C    25.0989  -10.7894
            31  O2a O    22.6780  -13.5833
            32  C1a C    22.6778  -14.9821
            33  X   Cl   27.5227  -10.7886
            34  Z   Na   13.1726  -10.9284 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 2
            17    8   9 1
            18    2  18 2
            19   16  19 1
            20   19  20 2
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26    1  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   26  31 1
            34   31  32 1
            35   29  33 1


entry: D02433
name: --- - Optochin hydrochloride
formula: C21H28N2O2. HCl
kcf:
ATOM        26
            1   X   Cl   24.2957  -12.5037
            2   C8y C    13.0200  -13.5800
            3   C8x C    13.0200  -14.9800
            4   C8x C    14.2800  -15.6800
            5   C8x C    14.2800  -12.8800
            6   C8y C    15.4933  -13.5800
            7   C8y C    15.4933  -14.9800
            8   N5x N    16.6600  -15.6800
            9   C8x C    17.9200  -14.9800
            10  C8x C    17.9200  -13.5800
            11  C8y C    16.7067  -12.8800
            12  C1c C    16.7067  -11.4800
            13  C1y C    17.9200  -10.7800
            14  N1y N    19.3667   -9.9400
            15  C1x C    19.3667   -8.6800
            16  C1x C    20.8600  -10.7333
            17  C1y C    18.6200   -8.9133
            18  C1y C    18.6200   -7.9333
            19  C1x C    20.1600   -9.6133
            20  C1b C    18.1067   -6.6267
            21  C1x C    17.2200   -9.7533
            22  O1a O    15.4933  -10.7800
            23  C1a C    18.9467   -5.5533
            24  O2a O    11.8076  -12.8800
            25  C1b C    10.5951  -13.5800
            26  C1a C     9.3827  -12.8800
BOND        28
            1    11  12 1
            2     2   3 2
            3    13  14 1
            4    12  13 1
            5     3   4 1
            6     4   7 2
            7     6   5 2
            8     5   2 1
            9     6   7 1
            10    7   8 1
            11   14  15 1
            12   14  16 1
            13   21  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 1 #Up
            17   17  18 1
            18   17  19 1
            19   13  21 1
            20    8   9 2
            21    9  10 1
            22   12  22 1 #Up
            23   10  11 2
            24   11   6 1
            25   20  23 1
            26    2  24 1
            27   24  25 1
            28   25  26 1


entry: D02434
name: --- - Sulfapyridine (USP) - Sulfapyridine (TN)
formula: C11H11N3O2S
activity: Suppressant [dermatitis herpetiformis]
remark: Therapeutic category: 6219
kcf:
ATOM        17
            1   C8x C    17.5599  -17.6819
            2   C8y C    17.5599  -19.0813
            3   C8x C    18.7727  -19.7810
            4   C8x C    19.9856  -19.0813
            5   C8y C    19.9856  -17.6819
            6   C8x C    18.7727  -16.9822
            7   S4a S    21.1984  -16.9822
            8   N1b N    22.4112  -17.6819
            9   O3c O    22.4112  -16.2825
            10  O3c O    19.9856  -16.2825
            11  C8y C    23.6240  -16.9822
            12  C8x C    24.8368  -17.6819
            13  C8x C    26.0496  -16.9822
            14  C8x C    26.0496  -15.5828
            15  C8x C    24.8368  -14.8831
            16  N5x N    23.6240  -15.5828
            17  N1a N    16.3471  -19.7810
BOND        18
            1     3   4 2
            2     7  10 2
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     1   2 2
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    7   8 1
            16    2   3 1
            17    7   9 2
            18    2  17 1


entry: D02435
name: --- - Sulfamerazine
formula: C11H12N4O2S
activity: Antibacterial
remark: Therapeutic category: 6213
comment: Component of Lantrisul (TN)
kcf:
ATOM        18
            1   C8y C    24.3854  -17.0962
            2   S4a S    25.6033  -16.3936
            3   C8x C    24.3854  -18.5014
            4   C8x C    23.2144  -16.3936
            5   N1b N    26.8212  -17.0962
            6   O3c O    26.5869  -15.4099
            7   O3c O    24.6196  -15.4099
            8   C8x C    23.2144  -19.2041
            9   C8x C    21.9965  -17.0962
            10  C8y C    28.0391  -16.3936
            11  C8y C    21.9965  -18.5014
            12  N5x N    28.0391  -14.9883
            13  N5x N    29.2569  -17.0962
            14  N1a N    20.7787  -19.2041
            15  C8x C    29.2569  -14.2857
            16  C8y C    30.4748  -16.3936
            17  C8x C    30.4748  -14.9883
            18  C1a C    31.6917  -17.0964
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
            19   16  18 1


entry: D02436
name: --- - Sulfamethazine (USP) - Sulfadimidine - Sulfamezathine (TN)
formula: C12H14N4O2S
activity: Antibacterial
remark: Therapeutic category: 6213
comment: Component of Lantrisul (TN)
kcf:
ATOM        19
            1   C8y C    24.3520  -17.7632
            2   S4a S    25.5660  -17.0628
            3   C8x C    24.3520  -19.1641
            4   C8x C    23.1846  -17.0628
            5   N1b N    26.7801  -17.7632
            6   O3c O    26.5466  -16.0822
            7   O3c O    24.5854  -16.0822
            8   C8x C    23.1846  -19.8645
            9   C8x C    21.9705  -17.7632
            10  C8y C    27.9942  -17.0628
            11  C8y C    21.9705  -19.1641
            12  N5x N    27.9942  -15.6619
            13  N5x N    29.2083  -17.7632
            14  N1a N    20.7564  -19.8645
            15  C8y C    29.2083  -14.9615
            16  C8y C    30.4691  -17.0628
            17  C8x C    30.4691  -15.6619
            18  C1a C    31.6831  -17.7632
            19  C1a C    29.1970  -13.5606
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
            19   16  18 1
            20   15  19 1


entry: D02437
name: --- - Sulfaguanidine
formula: C7H10N4O2S
remark: Therapeutic category: 6219
kcf:
ATOM        14
            1   C8y C    25.6570  -16.7657
            2   S4a S    26.8767  -16.0620
            3   C8x C    25.6570  -18.1731
            4   C8x C    24.4842  -16.0620
            5   N2b N    28.0963  -16.7657
            6   O3c O    27.8618  -15.0769
            7   O3c O    25.8915  -15.0769
            8   C8x C    24.4842  -18.8767
            9   C8x C    23.2645  -16.7657
            10  C2c C    29.3161  -16.0620
            11  C8y C    23.2645  -18.1731
            12  N1a N    29.3161  -14.6547
            13  N1a N    22.0447  -18.8767
            14  N1a N    30.5348  -16.7659
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    8  11 2
            11   10  12 1
            12   11  13 1
            13    9  11 1
            14   10  14 1


entry: D02438
name: --- - Xyloylsulfamine
formula: C15H16N2O3S
remark: Therapeutic category: 6219
kcf:
ATOM        21
            1   C8y C    16.1353  -12.8289
            2   S4a S    17.3481  -12.1292
            3   C8x C    16.1353  -14.2282
            4   C8x C    14.9691  -12.1292
            5   N1b N    18.5608  -12.8289
            6   O3c O    18.3276  -11.1496
            7   O3c O    16.3685  -11.1496
            8   C8x C    14.9691  -14.9746
            9   C8x C    13.7563  -12.8289
            10  C5a C    19.7737  -12.1292
            11  C8y C    13.7563  -14.2282
            12  O5a O    19.7737  -10.7298
            13  N1a N    12.4969  -14.9746
            14  C8y C    20.9865  -12.8289
            15  C8x C    20.9869  -14.2282
            16  C8x C    22.1990  -14.9275
            17  C8y C    23.4107  -14.2275
            18  C8y C    23.4103  -12.8282
            19  C8x C    22.1981  -12.1288
            20  C1a C    24.6242  -14.9275
            21  C1a C    24.6230  -12.1275
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   11  13 1
            13    9  11 1
            14   10  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   18  21 1


entry: D02439
name: --- - Sulfamethoxypyridazine - Lederkyn (TN)
formula: C11H12N4O3S
remark: Therapeutic category: 6219
kcf:
ATOM        19
            1   C8y C    23.8623  -17.0620
            2   S4a S    25.0724  -16.3639
            3   C8x C    23.8623  -18.4583
            4   C8x C    22.6987  -16.3639
            5   N1b N    26.2825  -17.0620
            6   O3c O    26.0498  -15.3865
            7   O3c O    24.0950  -15.3865
            8   C8x C    22.6987  -19.2030
            9   C8x C    21.4886  -17.0620
            10  C8y C    27.4927  -16.3639
            11  C8y C    21.4886  -18.4583
            12  N1a N    20.2320  -19.2030
            13  C8x C    28.7016  -17.0624
            14  C8x C    29.9110  -16.3647
            15  C8y C    29.9115  -14.9684
            16  N5x N    28.6326  -14.2699
            17  N5x N    27.4932  -14.9676
            18  O2a O    31.1222  -14.2699
            19  C1a C    32.3315  -14.9686
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12    9  11 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1


entry: D02440
name: --- - Phthalylsulfathiazole
formula: C17H13N3O5S2
remark: Same as: C07659 Therapeutic category: 6219
kcf:
ATOM        27
            1   C8y C    11.9444  -14.2672
            2   C8y C    10.7299  -13.5666
            3   C5a C    13.1590  -13.5666
            4   C8x C    11.9444  -15.6686
            5   C8x C     9.5155  -14.2672
            6   C6a C    10.7299  -12.1652
            7   N1b N    14.3734  -14.3139
            8   O5a O    13.1590  -12.1652
            9   C8x C    10.7299  -16.3693
            10  C8x C     9.5155  -15.6686
            11  O6a O     9.7490  -11.1375
            12  O6a O    11.9444  -11.4646
            13  C8y C    15.5879  -13.6132
            14  C8x C    15.5879  -12.2119
            15  C8x C    16.8024  -14.3139
            16  C8x C    16.8024  -11.5579
            17  C8x C    18.0169  -13.6600
            18  C8y C    18.0169  -12.2586
            19  S4a S    19.2314  -11.5579
            20  N1b N    20.4459  -12.2586
            21  O3c O    18.2038  -10.5770
            22  O3c O    20.4459  -10.8573
            23  C8y C    21.6137  -11.5579
            24  N5x N    21.9874  -12.9125
            25  S2x S    22.7815  -10.8105
            26  C8x C    23.3888  -13.0060
            27  C8x C    23.8558  -11.6981
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22   20  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    9  10 1
            28   17  18 1
            29   26  27 2


entry: D02441
name: --- - Ethoxzolamide - Cardrase (TN)
formula: C9H10N2O3S2
remark: Therapeutic category: 2134
kcf:
ATOM        16
            1   C8y C    21.5600  -15.5400
            2   C8y C    21.5600  -16.9400
            3   C8x C    22.7500  -17.6400
            4   C8x C    24.0100  -16.9400
            5   C8y C    24.0100  -15.5400
            6   C8x C    22.7500  -14.8400
            7   S2x S    20.2300  -15.1200
            8   C8y C    19.3900  -16.2400
            9   N5x N    20.2300  -17.3600
            10  S4a S    17.9900  -16.2400
            11  O3c O    17.9900  -14.8400
            12  O3c O    17.9900  -17.6400
            13  N1a N    16.5900  -16.2400
            14  O2a O    25.2000  -14.7700
            15  C1b C    26.3900  -15.4700
            16  C1a C    27.6500  -14.7000
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 2
            14   10  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1


entry: D02442
name: --- - Cyclamic acid (USAN) - Hexamic acid (TN)
formula: C6H13NO3S
activity: Sweetener [non-nutritive]
remark: Same as: C02824 Therapeutic category: 7149
kcf:
ATOM        11
            1   C1y C    17.5749  -15.3068
            2   N1b N    17.5749  -14.0059
            3   C1x C    16.4598  -15.9109
            4   C1x C    18.7365  -15.9109
            5   S4a S    19.1546  -13.0301
            6   C1x C    16.4598  -17.2583
            7   C1x C    18.7365  -17.2583
            8   O1d O    19.6658  -14.2847
            9   O3c O    20.4557  -12.3795
            10  O3c O    18.5042  -11.6362
            11  C1x C    17.5749  -17.9089
BOND        11
            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 2
            9     5  10 2
            10    6  11 1
            11    7  11 1


entry: D02443
name: --- - Sodium cyclamate
formula: C6H12NO3S. Na
remark: Therapeutic category: 7149
kcf:
ATOM        12
            1   C1y C    25.5335  -18.7179
            2   N1b N    25.5335  -17.4051
            3   C1x C    24.4082  -19.3275
            4   C1x C    26.6589  -19.3275
            5   S4a S    27.0809  -16.4204
            6   C1x C    24.4082  -20.6873
            7   C1x C    26.6589  -20.6873
            8   O0  O    27.5968  -17.6864 #-
            9   O3c O    28.3938  -15.7639
            10  O3c O    26.4714  -15.0137
            11  C1x C    25.5335  -21.3438
            12  Z   Na   29.4968  -17.6811 #+
BOND        11
            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 2
            9     5  10 2
            10    6  11 1
            11    7  11 1


entry: D02444
name: --- - Calcium cyclamate
formula: (C6H12NO3S)2. Ca
remark: Therapeutic category: 7149
kcf:
ATOM        23
            1   C1y C    20.4206  -15.4746
            2   N1b N    20.4206  -14.1618
            3   C1x C    19.2952  -16.0843
            4   C1x C    21.5459  -16.0843
            5   S4a S    21.9679  -13.1771
            6   C1x C    19.2952  -17.4440
            7   C1x C    21.5459  -17.4440
            8   O3c O    22.4837  -14.4431
            9   O0  O    23.2809  -12.5206 #-
            10  O3c O    21.3583  -11.7704
            11  C1x C    20.4206  -18.1006
            12  Z   Ca   26.0657  -15.0148 #2+
            13  C1y C    20.4206  -15.4746
            14  N1b N    20.4206  -14.1618
            15  S4a S    21.9679  -13.1771
            16  O3c O    22.4837  -14.4431
            17  O0  O    23.2809  -12.5206 #-
            18  O3c O    21.3583  -11.7704
            19  C1x C    19.2952  -16.0843
            20  C1x C    19.2952  -17.4440
            21  C1x C    20.4206  -18.1006
            22  C1x C    21.5459  -17.4440
            23  C1x C    21.5459  -16.0843
BOND        22
            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     5  10 2
            10    6  11 1
            11    7  11 1
            12   13  14 1
            13   13  19 1
            14   13  23 1
            15   14  15 1
            16   19  20 1
            17   23  22 1
            18   15  16 2
            19   15  17 1
            20   15  18 2
            21   20  21 1
            22   22  21 1


entry: D02445
name: --- - Chloramine T
formula: C7H7ClNO2S. Na
remark: Therapeutic category: 7329
kcf:
ATOM        13
            1   C8x C    18.7307  -17.2644
            2   C8y C    18.7307  -18.6641
            3   C8x C    19.9428  -19.3639
            4   C8x C    21.1549  -18.6641
            5   C8y C    21.1549  -17.2644
            6   C8x C    19.9428  -16.5646
            7   C1a C    17.5185  -19.3639
            8   S4a S    22.3684  -16.5638
            9   N0  N    23.5819  -17.2644 #-
            10  X   Cl   24.7947  -16.5642
            11  O3c O    21.6700  -15.3515
            12  O3c O    23.0696  -15.3515
            13  Z   Na   24.9358  -18.3374 #+
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    8  12 2


entry: D02446
name: --- - Halazone (USP)
formula: C7H5Cl2NO4S
activity: Disinfectant
remark: Therapeutic category: 7329
kcf:
ATOM        15
            1   C8x C    19.4426  -16.5986
            2   C8y C    19.4426  -17.9962
            3   C8x C    20.6531  -18.6950
            4   C8x C    21.8634  -17.9962
            5   C8y C    21.8634  -16.5986
            6   C8x C    20.6531  -15.8998
            7   S4a S    23.0547  -15.8649
            8   N1c N    24.2849  -16.5281
            9   X   Cl   25.4744  -15.7944
            10  O3c O    22.3311  -14.6419
            11  O3c O    23.8685  -14.6886
            12  X   Cl   24.2878  -17.9031
            13  C6a C    18.2323  -18.6950
            14  O6a O    17.0213  -17.9958
            15  O6a O    18.2323  -20.0926
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    7  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 2
            15   13  15 1


entry: D02447
name: --- - Succinylsulfathiazole - Sulfasuxidine (TN)
formula: C13H13N3O5S2. H2O
remark: Same as: C11745 Therapeutic category: 6219
kcf:
ATOM        24
            1   C1b C    11.5874  -14.3888
            2   C5a C    12.7981  -13.6782
            3   N1b N    14.0087  -14.4412
            4   O5a O    12.7864  -12.2815
            5   C8y C    15.2777  -13.7596
            6   C8x C    15.2485  -12.3628
            7   C8x C    16.4361  -14.4702
            8   C8x C    16.4653  -11.6766
            9   C8x C    17.6456  -13.7830
            10  C8y C    17.6630  -12.3920
            11  S4a S    18.8796  -11.7116
            12  N1b N    20.0787  -12.4152
            13  O3c O    17.8793  -10.7044
            14  O3c O    20.0787  -10.9951
            15  C8y C    21.2779  -11.7116
            16  N5x N    21.6325  -13.1026
            17  S2x S    22.4420  -10.9544
            18  C8x C    23.0234  -13.1316
            19  C8x C    23.5248  -11.8336
            20  C1b C    10.3718  -13.6925
            21  C6a C     9.1635  -14.4016
            22  O6a O     7.9476  -13.7128
            23  O6a O     9.1704  -15.8072
            24  O0  O    26.5424  -12.9775
BOND        24
            1     3   5 1
            2     5   6 2
            3     5   7 1
            4     6   8 1
            5     7   9 2
            6     8  10 2
            7    10  11 1
            8    11  12 1
            9    11  13 2
            10   11  14 2
            11   12  15 1
            12   15  16 2
            13   15  17 1
            14   16  18 1
            15   17  19 1
            16    9  10 1
            17   18  19 2
            18    1  20 1
            19    1   2 1
            20   20  21 1
            21    2   3 1
            22    2   4 2
            23   21  22 1
            24   21  23 2


entry: D02448
name: --- - Pyrimethamine-sulfadoxine - Fansidar (TN)
formula: C12H14N4O4S. C12H13ClN4
remark: Therapeutic category: 6419
comment:
Mixture of Pyrimethamine [DR:D00488] and Sulfadoxine [DR:D00580] Target of Pyrimethamine is dihydrofolate reductase Target of Sulfadoxine is dihydrofolate synthase

kcf:
ATOM        38
            1   C8y C    27.3748   -9.8437
            2   C8y C    26.1564  -10.5468
            3   C8y C    28.6404  -10.5468
            4   C8y C    27.3750   -8.3906
            5   C8x C    26.1561  -11.9530
            6   C8x C    24.8908   -9.8437
            7   N5x N    29.9060   -9.8437
            8   C1b C    28.6404  -11.9998
            9   N5x N    28.6404   -7.6406
            10  N1a N    26.4374   -7.8281
            11  C8x C    24.9374  -12.7498
            12  C8x C    23.6720  -10.5468
            13  C8y C    29.9060   -8.3437
            14  C1a C    27.4217  -12.7498
            15  C8y C    23.6718  -11.9998
            16  N1a N    30.8435   -7.7344
            17  X   Cl   22.5469  -12.7029
            18  C8y C    39.5733   -9.7067
            19  C8y C    40.7867  -10.3600
            20  N1b N    38.3600  -10.4067
            21  N5x N    39.5733   -8.3067
            22  C8y C    42.0000   -9.6600
            23  O2a O    40.7867  -11.7600
            24  S4a S    37.1467   -9.7067
            25  C8x C    40.7400   -7.5600
            26  N5x N    42.0000   -8.2600
            27  O2a O    43.2133  -10.3600
            28  C1a C    39.5733  -12.4600
            29  C8y C    35.9333  -10.4067
            30  O3c O    35.9333   -9.0067
            31  O3c O    38.3600   -9.0067
            32  C1a C    43.2133  -11.7600
            33  C8x C    35.9333  -11.8067
            34  C8x C    34.7200   -9.7067
            35  C8x C    34.7200  -12.5067
            36  C8x C    33.5067  -10.4067
            37  C8y C    33.5067  -11.8067
            38  N1a N    32.2933  -12.5067
BOND        40
            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    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17    9  13 1
            18   12  15 1
            19   18  19 2
            20   18  20 1
            21   18  21 1
            22   19  22 1
            23   19  23 1
            24   20  24 1
            25   21  25 2
            26   22  26 2
            27   22  27 1
            28   23  28 1
            29   24  29 1
            30   24  30 2
            31   24  31 2
            32   27  32 1
            33   29  33 2
            34   29  34 1
            35   33  35 1
            36   34  36 2
            37   35  37 2
            38   37  38 1
            39   25  26 1
            40   36  37 1


entry: D02449
name: --- - Sulfaethidole - Sul-Spansion (TN)
formula: C10H12N4O2S2
remark: Therapeutic category: 6219
kcf:
ATOM        18
            1   C8y C    24.0899  -16.8123
            2   S4a S    25.2992  -16.1146
            3   C8x C    24.0899  -18.2076
            4   C8x C    22.8807  -16.1146
            5   N1b N    26.5085  -16.8123
            6   O3c O    24.3225  -15.0914
            7   O3c O    26.2760  -15.0914
            8   C8x C    22.8807  -18.9052
            9   C8x C    21.6714  -16.8123
            10  C8y C    27.7177  -16.1146
            11  C8y C    21.6714  -18.2076
            12  S2x S    28.9270  -16.8123
            13  N5x N    27.9968  -14.7193
            14  N1a N    20.4621  -18.9052
            15  C8y C    29.9502  -15.8820
            16  N5x N    29.3921  -14.5798
            17  C1b C    31.3455  -15.8820
            18  C1a C    32.0432  -17.0904
BOND        19
            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   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2
            19   17  18 1


entry: D02450
name: --- - Sulfametomidine (JAN)
formula: C12H14N4O3S
remark: Therapeutic category: 6213
kcf:
ATOM        20
            1   C8y C    25.4983  -10.5542
            2   N1b N    26.7125  -11.2547
            3   S4a S    27.9266  -10.5542
            4   C8y C    29.1409  -11.2547
            5   O3c O    28.9073   -9.5735
            6   O3c O    26.8993   -9.5268
            7   N5x N    25.4983   -9.1532
            8   C8y C    24.2840   -8.4527
            9   N5x N    23.0699   -9.1532
            10  C8y C    23.0699  -10.5542
            11  C8x C    24.2840  -11.2547
            12  C8x C    29.1409  -12.6557
            13  C8x C    30.3083  -13.3562
            14  C8y C    31.5226  -12.6557
            15  C8x C    31.5226  -11.2547
            16  C8x C    30.3551  -10.5542
            17  N1a N    32.7368  -13.3562
            18  O2a O    21.8557  -11.2080
            19  C1a C    24.2840   -7.0517
            20  C1a C    20.6414  -10.5075
BOND        21
            1     9  10 1
            2    10  11 2
            3    11   1 1
            4     3   6 2
            5     1   2 1
            6     3   4 1
            7     3   5 2
            8     4  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16   4 1
            14    2   3 1
            15   14  17 1
            16    1   7 2
            17   10  18 1
            18    7   8 1
            19    8  19 1
            20    8   9 2
            21   18  20 1


entry: D02451
name: --- - Fadrozole hydrochloride (USAN)
formula: C14H13N3. HCl
activity: Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        18
            1   C8y C    16.8400  -13.3714
            2   C8x C    16.1410  -12.1599
            3   C8x C    14.7430  -12.1599
            4   C8y C    14.0440  -13.3714
            5   C8x C    14.7430  -14.5831
            6   C8x C    16.1410  -14.5831
            7   N4y N    18.9370  -12.1599
            8   C1y C    18.2380  -13.3714
            9   C1x C    18.9370  -14.5831
            10  C1x C    20.3350  -14.5831
            11  C1x C    21.0340  -13.3714
            12  C8y C    20.3350  -12.1599
            13  C8x C    20.8010  -10.8085
            14  N5x N    19.6360  -10.0163
            15  C8x C    18.5176  -10.8085
            16  C3b C    12.6461  -13.3714
            17  N3a N    11.2481  -13.3714
            18  X   Cl   22.7582  -13.0918
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6   1 2
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   7 1
            15    8   1 1
            16    4  16 1
            17    1   2 1
            18   16  17 3
            19    2   3 2


entry: D02452
name: --- - Benexate hydrochloride betadex (JAN) - Ulgut (TN)
formula: C42H70O35. C23H27N3O4. HCl
remark: Therapeutic category: 2329
kcf:
ATOM        108
            1   C1y C    43.1232  -19.6849
            2   C1y C    41.8173  -19.6849
            3   C1y C    43.7295  -20.8510
            4   O2x O    41.0710  -20.8043
            5   C1b C    41.1177  -18.5190
            6   C1y C    43.0766  -22.0171
            7   O1a O    45.1288  -20.8510
            8   C1y C    41.7706  -22.0171
            9   O1a O    39.5785  -18.5190
            10  O1a O    43.7762  -23.1830
            11  O2x O    41.1642  -23.3696
            12  C1y C    37.5729  -23.3229
            13  O2x O    43.7762  -18.4256
            14  C1y C    41.7239  -15.0209
            15  O1a O    45.1288  -16.0936
            16  C1y C    43.6829  -16.0936
            17  C1y C    43.0299  -17.2597
            18  C1y C    43.0299  -15.0209
            19  O2x O    41.7239  -17.2597
            20  O1a O    43.7295  -13.8082
            21  C1y C    41.0710  -16.1403
            22  C1b C    39.7650  -16.1403
            23  O1a O    39.1121  -17.3063
            24  O2x O    41.0243  -13.8548
            25  C1y C    37.4797  -11.8027
            26  C1y C    37.4797  -13.1086
            27  C1y C    38.6456  -11.1963
            28  O2x O    38.5990  -13.8082
            29  C1b C    36.2669  -13.8082
            30  C1y C    39.7650  -11.8493
            31  O1a O    38.7390   -9.7971
            32  C1y C    39.7650  -13.1086
            33  O1a O    36.2669  -15.3008
            34  O1a O    40.9777  -11.1496
            35  O2x O    36.3136  -11.1031
            36  O2x O    31.5095  -13.9481
            37  C1y C    32.8155  -13.0620
            38  C1y C    33.8417  -13.7616
            39  C1y C    32.8155  -11.7560
            40  O2x O    35.0543  -13.1552
            41  C1b C    33.8417  -15.1608
            42  C1y C    33.9816  -11.1496
            43  O1a O    31.6495  -10.9165
            44  C1y C    35.0543  -11.8027
            45  O1a O    34.7744  -16.0469
            46  O1a O    33.9816   -9.7504
            47  O2x O    28.9910  -18.8454
            48  C1y C    29.6441  -17.5395
            49  C1y C    30.9498  -17.5395
            50  C1y C    28.9910  -16.3735
            51  O2x O    31.6495  -16.3735
            52  C1b C    31.6961  -18.6589
            53  C1y C    29.6441  -15.2541
            54  O1a O    27.5918  -16.3735
            55  C1y C    30.9033  -15.2541
            56  O1a O    28.8511  -14.0880
            57  C1y C    36.9200  -24.5357
            58  C1y C    36.8733  -22.3435
            59  O2x O    35.7072  -24.5357
            60  C1b C    37.6662  -25.4685
            61  C1y C    35.6140  -22.3435
            62  O1a O    37.4330  -21.0842
            63  C1y C    35.0076  -23.4163
            64  O1a O    36.9665  -26.7278
            65  O1a O    34.9610  -21.1775
            66  O2x O    31.6495  -23.4163
            67  C1y C    30.9965  -22.1570
            68  O1a O    27.6385  -21.0842
            69  C1y C    29.0377  -21.0842
            70  C1y C    29.6906  -19.9648
            71  C1y C    29.6906  -22.1570
            72  O2x O    30.9965  -19.9648
            73  O1a O    28.9910  -23.3696
            74  C1y C    31.6495  -21.0842
            75  C1b C    32.9554  -21.0842
            76  O1a O    33.6551  -19.9182
            77  O1a O    33.1420  -18.6589
            78  C8y C    18.2411  -15.1608
            79  C8y C    18.2411  -16.5601
            80  C8x C    17.0283  -17.2597
            81  C8x C    15.8157  -16.5601
            82  C8x C    15.8157  -15.1608
            83  C8x C    17.0283  -14.4612
            84  C8x C    25.5171  -15.1608
            85  C8x C    25.5171  -16.5601
            86  C8x C    24.3043  -17.2597
            87  C8x C    23.0917  -16.5601
            88  C8y C    23.0917  -15.1608
            89  C8x C    24.3043  -14.4612
            90  C1b C    21.8791  -14.4612
            91  O7a O    20.6663  -15.1608
            92  C7a C    19.4537  -14.4612
            93  O7a O    19.4537  -13.0620
            94  O7a O    19.5004  -17.2130
            95  C7a C    19.5004  -18.6589
            96  O7a O    20.7130  -19.3585
            97  C1y C    18.2876  -19.3585
            98  C1x C    18.2876  -20.7578
            99  C1x C    17.0750  -21.4574
            100 C1y C    15.8624  -20.7578
            101 C1x C    15.8624  -19.3585
            102 C1x C    17.0750  -18.6589
            103 C1b C    14.6496  -21.4574
            104 N1b N    13.4370  -20.7578
            105 C2c C    12.2709  -21.4574
            106 N1a N    11.0116  -20.8043
            107 N2a N    12.2709  -22.8566
            108 X   Cl   23.2316  -21.0842
BOND        116
            1    12  11 1 #Down
            2    21  22 1 #Down
            3    22  23 1
            4    17  13 1 #Up
            5    37  36 1 #Up
            6    37  38 1
            7    37  39 1
            8    38  40 1
            9    38  41 1 #Down
            10   39  42 1
            11   39  43 1 #Down
            12   40  44 1
            13   41  45 1
            14   42  46 1 #Up
            15   44  35 1 #Up
            16   42  44 1
            17    1   2 1
            18   14  24 1 #Up
            19    1   3 1
            20    2   4 1
            21    2   5 1 #Down
            22    3   6 1
            23    3   7 1 #Down
            24    4   8 1
            25    5   9 1
            26    6  10 1 #Up
            27   48  47 1 #Up
            28   48  49 1
            29   48  50 1
            30   49  51 1
            31   49  52 1 #Down
            32   50  53 1
            33   50  54 1 #Down
            34   51  55 1
            35   53  56 1 #Up
            36   53  55 1
            37    6   8 1
            38   16  15 1 #Up
            39   25  26 1
            40   25  27 1
            41   26  28 1
            42   26  29 1 #Down
            43   27  30 1
            44   27  31 1 #Down
            45   28  32 1
            46   29  33 1
            47   12  57 1
            48   12  58 1
            49   57  59 1
            50   57  60 1 #Up
            51   58  61 1
            52   58  62 1 #Up
            53   59  63 1
            54   60  64 1
            55   61  65 1 #Down
            56   63  66 1 #Down
            57   61  63 1
            58   30  34 1 #Up
            59   67  66 1 #Up
            60   32  24 1 #Up
            61   30  32 1
            62   16  17 1
            63   25  35 1 #Up
            64   16  18 1
            65   17  19 1
            66   18  14 1
            67   69  68 1 #Up
            68   69  70 1
            69   69  71 1
            70   70  72 1
            71   71  67 1
            72   71  73 1 #Down
            73   72  74 1
            74   67  74 1
            75   18  20 1 #Down
            76   74  75 1 #Down
            77   19  21 1
            78   75  76 1
            79   70  47 1 #Up
            80   55  36 1 #Up
            81    1  13 1 #Up
            82    8  11 1 #Up
            83   14  21 1
            84   52  77 1
            85   91  92 1
            86   92  78 1
            87   92  93 2
            88   78  79 2
            89   79  94 1
            90   79  80 1
            91   94  95 1
            92   80  81 2
            93   95  96 2
            94   81  82 1
            95   95  97 1
            96   84  85 2
            97   85  86 1
            98   86  87 2
            99   87  88 1
            100  88  89 2
            101  97  98 1
            102  98  99 1
            103  99 100 1
            104 100 101 1
            105 101 102 1
            106 102  97 1
            107  89  84 1
            108 100 103 1 #Down
            109  82  83 2
            110 103 104 1
            111  88  90 1
            112 104 105 1
            113  83  78 1
            114 105 106 1
            115  90  91 1
            116 105 107 2


entry: D02453
name: --- - Flumethiazide - Ademol (TN)
formula: C8H6F3N3O4S2
remark: Therapeutic category: 2132
kcf:
ATOM        20
            1   C8y C    19.6068  -19.4515
            2   C8y C    19.6126  -18.0526
            3   C8x C    20.8125  -20.1598
            4   N5x N    18.4008  -20.1539
            5   C8x C    20.8242  -17.3561
            6   S2x S    18.4008  -17.3502
            7   C8y C    22.0299  -19.4632
            8   C8x C    17.1834  -19.4515
            9   C8y C    22.0359  -18.0643
            10  N4x N    17.1834  -18.0526
            11  O3c O    17.3883  -16.3551
            12  O3c O    19.6068  -16.6478
            13  C1d C    23.2358  -20.1598
            14  S4a S    23.2416  -17.3502
            15  X   F    24.4356  -19.4515
            16  X   F    23.2241  -21.5587
            17  X   F    24.4356  -20.8622
            18  N1a N    24.4474  -16.6478
            19  O3c O    24.4474  -18.0526
            20  O3c O    22.2408  -16.3551
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20    7   9 1
            21    8  10 1


entry: D02454
name: --- - Hexylcaine hydrochloride - Cyclaine (TN)
formula: C16H23NO2. HCl
remark: Therapeutic category: 1219
kcf:
ATOM        20
            1   C8y C    26.3132  -15.6044
            2   C8x C    26.3132  -14.2050
            3   C8x C    25.1004  -13.5053
            4   C8x C    23.8874  -14.2050
            5   C8x C    23.8874  -15.6044
            6   C8x C    25.1004  -16.3042
            7   C7a C    27.5260  -16.3042
            8   O7a O    28.7389  -15.6044
            9   O7a O    27.5260  -17.7036
            10  C1c C    29.9518  -16.3042
            11  C1b C    31.1646  -15.6044
            12  C1a C    29.9518  -17.7036
            13  N1b N    32.3775  -16.3042
            14  C1y C    33.5903  -15.6044
            15  C1x C    34.8031  -16.3042
            16  C1x C    36.0161  -15.6044
            17  C1x C    36.0161  -14.2050
            18  C1x C    34.8031  -13.5053
            19  C1x C    33.5903  -14.2050
            20  X   Cl   38.7216  -15.4645
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1


entry: D02455
name: --- - Piperocaine hydrochloride - Methycaine hydrochloride (TN)
formula: C16H23NO2. HCl
remark: Therapeutic category: 1219
kcf:
ATOM        20
            1   C8y C    20.9232  -19.1744
            2   C8x C    20.9232  -17.7750
            3   C8x C    19.7104  -17.0753
            4   C8x C    18.4974  -17.7750
            5   C8x C    18.4974  -19.1744
            6   C8x C    19.7104  -19.8742
            7   C7a C    22.1360  -19.8742
            8   O7a O    23.3489  -19.1744
            9   O7a O    22.1360  -21.2736
            10  C1b C    24.5618  -19.8742
            11  C1b C    25.7746  -19.1744
            12  C1b C    26.9875  -19.8742
            13  N1y N    28.2003  -19.1744
            14  C1y C    29.4131  -19.8742
            15  C1x C    30.6261  -19.1744
            16  C1x C    30.6261  -17.7750
            17  C1x C    29.4131  -17.0753
            18  C1x C    28.2003  -17.7750
            19  C1a C    29.4131  -21.2736
            20  X   Cl   33.8942  -19.2685
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1


entry: D02456
name: --- - Aminobenzoic acid (USP) - p-Aminobenzoic acid - RVPaba lipstick (TN)
formula: C7H7NO2
activity: Ultraviolet screen
remark: Same as: C00568 Therapeutic category: 2699
kcf:
ATOM        10
            1   C8x C    26.1774  -15.8885
            2   C8y C    26.1774  -17.2883
            3   C8x C    27.3896  -17.9882
            4   C8x C    28.6020  -17.2883
            5   C8y C    28.6020  -15.8885
            6   C8x C    27.3896  -15.1886
            7   N1a N    29.8329  -15.1776
            8   C6a C    24.9652  -17.9882
            9   O6a O    23.7699  -17.2979
            10  O6a O    24.9651  -19.3878
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2


entry: D02457
name: --- - Acetrizoic acid
formula: C9H6I3NO3
remark: Same as: C14164 Therapeutic category: 7211
comment: Component of Salpix (TN)
kcf:
ATOM        16
            1   C8x C    19.6862  -17.2375
            2   C8y C    19.6862  -15.8380
            3   C8y C    20.8991  -17.9372
            4   C8y C    20.8991  -15.1383
            5   X   I    18.4734  -15.1383
            6   C8y C    22.1120  -17.2375
            7   X   I    20.8991  -19.3367
            8   C8y C    22.1120  -15.8380
            9   C6a C    20.8991  -13.7388
            10  N1b N    23.3248  -17.9372
            11  X   I    23.3248  -15.1383
            12  O6a O    19.6862  -13.0391
            13  O6a O    22.1120  -13.0391
            14  C5a C    24.5377  -17.2375
            15  C1a C    25.7506  -17.9372
            16  O5a O    24.5377  -15.8380
BOND        16
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2


entry: D02458
name: --- - Methylparaben sodium (NF)
formula: C8H7O3. Na
activity: Pharmaceutic acid [antimicrobial preservative]
remark: Therapeutic category: 7311
kcf:
ATOM        12
            1   C8y C    26.4290  -18.0086
            2   C7a C    26.4290  -16.6091
            3   C8x C    25.2160  -18.7084
            4   C8x C    27.6419  -18.7084
            5   O7a O    25.2160  -15.9094
            6   O7a O    27.6419  -15.9094
            7   C8x C    25.2160  -20.1079
            8   C8x C    27.6419  -20.1079
            9   C8y C    26.4290  -20.8076
            10  O0  O    26.4290  -22.2071 #-
            11  C1a C    24.0032  -16.6091
            12  Z   Na   23.7712  -22.2283 #+
BOND        11
            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     7   9 1
            9     9  10 1
            10    8   9 2
            11    5  11 1


entry: D02459
name: --- - Propylparaben sodium (NF)
formula: C10H11O3. Na
activity: Pharmaceutic acid [antimicrobial preservative]
remark: Therapeutic category: 7311
kcf:
ATOM        14
            1   C8x C    28.3205  -18.0771
            2   C8x C    28.3205  -19.5304
            3   C8y C    27.1016  -20.2337
            4   C8x C    25.8826  -19.5304
            5   C8x C    25.8826  -18.0771
            6   C8y C    27.1016  -17.3738
            7   O0  O    27.1016  -21.6401 #-
            8   C7a C    27.1016  -15.9674
            9   O7a O    25.8826  -15.2173
            10  C1b C    24.7106  -15.9206
            11  O7a O    28.3205  -15.2641
            12  C1b C    23.5385  -15.2641
            13  C1a C    22.4134  -15.9206
            14  Z   Na   24.5700  -21.6870 #+
BOND        13
            1     1   2 1
            2     3   7 1
            3     2   3 2
            4     3   4 1
            5     6   8 1
            6     4   5 2
            7     8   9 1
            8     5   6 1
            9     9  10 1
            10    6   1 2
            11    8  11 2
            12   10  12 1
            13   12  13 1


entry: D02460
name: --- - Clopamide (USAN) - Aquex (TN)
formula: C14H20ClN3O3S
activity: Antihypertensive; Diuretic
remark: Therapeutic category: 2135
kcf:
ATOM        22
            1   C8y C    22.0208  -14.3226
            2   C8y C    22.0208  -12.9193
            3   C8x C    20.8280  -12.2176
            4   C8x C    19.5651  -12.9193
            5   C8y C    19.5651  -14.3226
            6   C8x C    20.8280  -15.0242
            7   S4a S    23.2136  -12.2176
            8   N1a N    24.4065  -12.9193
            9   O3c O    24.1960  -11.2353
            10  O3c O    22.2313  -11.2353
            11  X   Cl   23.2136  -15.0242
            12  C5a C    18.3721  -15.0242
            13  N1b N    17.1793  -14.3226
            14  N1y N    15.9865  -15.0242
            15  O5a O    18.3721  -16.4275
            16  C1y C    14.7937  -14.3226
            17  C1x C    13.5308  -15.0242
            18  C1x C    13.5308  -16.4275
            19  C1x C    14.7236  -17.1292
            20  C1y C    15.9865  -16.4275
            21  C1a C    14.7937  -12.9193
            22  C1a C    17.1793  -17.1292
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     2   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   16  21 1 #Up
            23   20  22 1 #Up


entry: D02461
name: --- - Penicillin G procaine (USP) - Duracillin (TN)
formula: C16H18N2O4S. C13H20N2O2. H2O
activity: Antibacterial
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        41
            1   C8y C    31.3065  -15.1398
            2   C7a C    32.5196  -15.8396
            3   C8x C    31.3065  -13.7401
            4   C8x C    30.0935  -15.8396
            5   O7a O    33.7326  -15.1398
            6   O7a O    32.5196  -17.2392
            7   C8x C    30.0935  -13.0403
            8   C8x C    28.8804  -15.1398
            9   C1b C    34.9457  -15.8396
            10  C8y C    28.8804  -13.7401
            11  C1b C    36.1588  -15.1398
            12  N1a N    27.6673  -13.0403
            13  N1c N    37.3718  -15.8396
            14  C1b C    38.5848  -15.0932
            15  C1b C    37.3718  -17.1926
            16  C1a C    39.7980  -15.7931
            17  C1a C    38.5848  -17.9391
            18  O0  O    35.6684  -19.2922
            19  C1y C    20.2800  -14.6626
            20  C5x C    20.2800  -16.0674
            21  N1y N    21.6849  -16.0674
            22  C1y C    21.6849  -14.6626
            23  C1y C    23.0194  -16.4888
            24  C1z C    23.8622  -15.3649
            25  S2x S    23.0194  -14.2410
            26  C1a C    24.8457  -16.3483
            27  C1a C    24.8457  -14.3815
            28  C6a C    23.5111  -17.8233
            29  O6a O    24.9158  -17.8233
            30  O6a O    22.6681  -18.9471
            31  N1b N    19.0859  -13.9601
            32  C5a C    17.8918  -14.6626
            33  O5x O    19.0859  -16.7697
            34  O5a O    17.8918  -16.0674
            35  C1b C    16.6723  -13.9650
            36  C8y C    15.4799  -14.6603
            37  C8x C    14.2663  -13.9596
            38  C8x C    13.0528  -14.6603
            39  C8x C    13.0528  -16.0615
            40  C8x C    14.2663  -16.7621
            41  C8x C    15.4799  -16.0615
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   19  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   22  25 1
            26   24  26 1
            27   24  27 1
            28   23  28 1 #Down
            29   28  29 1
            30   28  30 2
            31   19  31 1 #Up
            32   31  32 1
            33   20  33 2
            34   32  34 2
            35   32  35 1
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1


entry: D02462
name: --- - Glybuthiazole
formula: C12H16N4O2S2
kcf:
ATOM        20
            1   C1d C    24.9745  -20.1795
            2   C8y C    23.7645  -19.4791
            3   C1a C    26.1915  -20.8800
            4   C1a C    25.6820  -18.9697
            5   C1a C    24.2812  -21.3965
            6   C8y C    21.4916  -19.4791
            7   N1b N    20.2817  -20.1795
            8   S4a S    19.0718  -19.4791
            9   C8y C    17.8618  -20.1795
            10  N5x N    21.9276  -18.1474
            11  S2x S    22.6281  -20.3056
            12  N5x N    23.3286  -18.1474
            13  O3c O    20.0739  -18.4942
            14  O3c O    18.0857  -18.4942
            15  C8x C    16.6583  -19.4809
            16  C8x C    15.4483  -20.1814
            17  C8y C    15.4500  -21.5795
            18  C8x C    16.6615  -22.2769
            19  C8x C    17.8714  -21.5764
            20  N1a N    14.2314  -22.2851
BOND        21
            1     1   2 1
            2    10   6 2
            3     6  11 1
            4    11   2 1
            5     2  12 2
            6    12  10 1
            7     6   7 1
            8     8  13 2
            9     1   4 1
            10    8  14 2
            11    7   8 1
            12    8   9 1
            13    1   5 1
            14    1   3 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19   9 1
            21   17  20 1


entry: D02463
name: --- - Balofloxacin hydrate (JAN)
formula: C20H24FN3O4. 2H2O
remark: Therapeutic category: 6241
kcf:
ATOM        30
            1   C8y C    22.2239  -18.4885
            2   O2a O    23.4381  -20.5900
            3   C1y C    25.8663  -20.5900
            4   C8y C    23.4381  -19.1891
            5   C8y C    22.2239  -17.0876
            6   C8x C    23.4847  -16.3872
            7   N4y N    25.8663  -19.1891
            8   C8y C    24.6522  -18.4885
            9   C8y C    24.6522  -17.1344
            10  C8y C    25.8663  -16.4339
            11  C8y C    27.0804  -17.0876
            12  C8x C    27.0804  -18.4885
            13  C6a C    28.2945  -16.3872
            14  O6a O    28.2945  -14.9863
            15  O6a O    29.5086  -17.0876
            16  O5x O    25.8663  -15.0330
            17  X   F    21.0098  -16.3872
            18  C1x C    25.1658  -21.8041
            19  C1x C    26.5667  -21.8041
            20  N1y N    21.0098  -19.1891
            21  C1x C    21.0098  -20.5900
            22  C1x C    19.7956  -21.2904
            23  C1x C    18.5814  -20.5900
            24  C1y C    18.5814  -19.1891
            25  C1x C    19.7956  -18.4885
            26  N1b N    17.3674  -18.4885
            27  C1a C    16.1533  -19.1891
            28  C1a C    22.2239  -21.2904
            29  O0  O    30.6600  -20.7200
            30  O0  O    30.6600  -20.7200
BOND        31
            1     1   5 1
            2     5   6 2
            3     6   9 1
            4     2   4 1
            5     7   3 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   10  16 2
            16    8   4 1
            17    5  17 1
            18    4   1 2
            19   18  19 1
            20   19   3 1
            21   18   3 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   24  26 1 #Up
            30   26  27 1
            31    2  28 1


entry: D02464
name: --- - Ferric citrate (59 Fe)
formula: C6H5O7. Fe
remark: Therapeutic category: 4300
kcf:
ATOM        14
            1   C6a C    31.0717  -14.2534
            2   O6a O    32.4720  -14.2534
            3   O0  O    30.3679  -13.0395 #-
            4   C1d C    30.3679  -15.4671
            5   O0  O    26.7437  -16.1638 #-
            6   C6a C    27.9540  -15.4671
            7   C1b C    29.1574  -16.1638
            8   C1b C    31.5784  -16.1638
            9   O1a O    29.6641  -14.2497
            10  C6a C    31.5767  -17.5643
            11  O0  O    32.7896  -18.2694 #-
            12  O6a O    30.3620  -18.2665
            13  O6a O    27.9540  -14.0666
            14  Z   Fe   35.9204  -14.3341 #3+
BOND        12
            1     7   4 1
            2     4   8 1
            3     1   4 1
            4     4   9 1
            5     1   2 2
            6     8  10 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   3 1
            11    6  13 2
            12    6   7 1


entry: D02465
name: --- - Micafungin sodium (JAN/USAN) - Funguard (TN) - Mycamine (TN) - MCFG
formula: C56H70N9O23S. Na
activity: Treatmet of Aspergillus and Candida fungal infections
remark: Same as: C15819 Therapeutic category: 6179
kcf:
ATOM        90
            1   Z   Na   16.4587   -7.1449 #+
            2   N1y N    19.0400  -14.0000
            3   C1y C    19.0400  -12.6000
            4   C1x C    17.6400  -14.3500
            5   C1y C    16.9400  -13.1600
            6   C1x C    17.7800  -12.0400
            7   O1a O    15.5400  -13.0900
            8   C5x C    20.2300  -14.7000
            9   C1y C    21.4900  -14.0000
            10  N1x N    22.6800  -14.7000
            11  C5x C    23.8700  -14.0000
            12  C1y C    25.0600  -14.7000
            13  C1x C    26.2500  -14.0000
            14  C1y C    27.4400  -14.7000
            15  C1y C    28.7000  -14.0000
            16  N1x N    29.8900  -14.7000
            17  C5x C    31.0800  -14.0000
            18  O5x O    19.6700  -15.8200
            19  C1y C    31.0800  -12.6000
            20  C1c C    21.4900  -15.3300
            21  O5x O    23.8700  -15.3300
            22  N1b N    25.0600  -19.3900
            23  O1a O    28.7000  -15.4700
            24  O5x O    32.2700  -14.6300
            25  N1y N    29.8900  -11.9000
            26  C5x C    28.7000  -12.6000
            27  C1y C    27.5100  -11.9000
            28  N1x N    26.3200  -12.6000
            29  C5x C    25.1300  -11.9000
            30  C1y C    23.9400  -12.6000
            31  N1x N    22.7500  -11.9000
            32  C5x C    21.6300  -12.6000
            33  C1y C    32.1300  -11.6200
            34  C1y C    31.5000  -10.3600
            35  C1x C    30.1700  -10.5000
            36  O5x O    21.3500  -11.4100
            37  O5x O    28.7000  -11.2000
            38  O5x O    25.1300  -10.7100
            39  O1a O    22.1900  -16.5200
            40  C1a C    20.7900  -16.5200
            41  O1a O    33.4600  -11.9000
            42  C1a C    32.2000   -9.1700
            43  C1c C    27.5100  -10.0100
            44  C1b C    28.4900   -9.0300
            45  C5a C    28.4900   -7.6300
            46  O1a O    26.5300   -9.0300
            47  O5a O    29.4700   -6.6500
            48  N1a N    27.5100   -6.6500
            49  C1c C    23.9400  -11.2000
            50  O1a O    24.2900   -9.8700
            51  C1c C    23.2400  -10.0100
            52  O1a O    21.8400  -10.0100
            53  C8y C    23.2400   -8.6100
            54  C8x C    24.4300   -7.9100
            55  C8x C    24.4300   -6.5100
            56  C8y C    23.2400   -5.8100
            57  C8y C    22.0500   -6.5100
            58  C8x C    22.0500   -7.9100
            59  O1a O    23.2400   -4.4100
            60  O2a O    20.8600   -5.8100
            61  S4a S    19.6700   -6.5100
            62  O3c O    18.4800   -5.8100
            63  O3c O    19.6700   -7.9100
            64  O0  O    18.4800   -7.2100 #-
            65  C5a C    26.2500  -20.0900
            66  C8y C    27.5100  -19.3900
            67  O5a O    26.2500  -21.4900
            68  C8x C    28.7000  -20.0900
            69  C8x C    29.9600  -19.3900
            70  C8y C    29.9600  -17.9900
            71  C8x C    28.7000  -17.2900
            72  C8x C    27.5100  -17.9900
            73  O1a O    27.5100  -16.1000
            74  C8y C    31.1500  -17.2900
            75  C8x C    32.4100  -17.8500
            76  C8y C    33.3900  -16.8000
            77  O2x O    32.6900  -15.6100
            78  N5x N    31.2900  -15.8900
            79  C8y C    34.5800  -17.5000
            80  C8x C    34.5800  -18.9000
            81  C8x C    35.7700  -19.6000
            82  C8x C    37.0300  -18.9000
            83  C8y C    37.0300  -17.5000
            84  C8x C    35.7700  -16.8000
            85  O2a O    38.2200  -16.8000
            86  C1b C    39.4324  -17.5000
            87  C1b C    40.6449  -16.8000
            88  C1b C    41.8573  -17.5000
            89  C1b C    43.0697  -16.8000
            90  C1a C    44.2822  -17.5000
BOND        95
            1     2   3 1
            2     2   4 1
            3     4   5 1
            4     5   6 1
            5     6   3 1
            6     5   7 1 #Down
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    8  18 2
            18   17  19 1
            19    9  20 1
            20   11  21 2
            21   12  22 1 #Down
            22   15  23 1
            23   17  24 2
            24   19  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32   3 1
            33   19  33 1
            34   33  34 1
            35   34  35 1
            36   25  35 1
            37   32  36 2
            38   26  37 2
            39   29  38 2
            40   20  39 1 #Down
            41   20  40 1
            42   33  41 1 #Down
            43   34  42 1
            44   27  43 1
            45   43  44 1
            46   44  45 1
            47   43  46 1 #Down
            48   45  47 2
            49   45  48 1
            50   30  49 1
            51   49  50 1 #Up
            52   49  51 1
            53   51  52 1
            54   51  53 1 #Up
            55   53  54 2
            56   54  55 1
            57   55  56 2
            58   56  57 1
            59   57  58 2
            60   53  58 1
            61   56  59 1
            62   57  60 1
            63   60  61 1
            64   61  62 2
            65   61  63 2
            66   61  64 1
            67   22  65 1
            68   65  66 1
            69   65  67 2
            70   66  68 2
            71   68  69 1
            72   69  70 2
            73   70  71 1
            74   71  72 2
            75   66  72 1
            76   14  73 1 #Down
            77   70  74 1
            78   74  75 1
            79   75  76 2
            80   76  77 1
            81   77  78 1
            82   74  78 2
            83   79  80 2
            84   80  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 2
            88   79  84 1
            89   79  76 1
            90   83  85 1
            91   85  86 1
            92   86  87 1
            93   87  88 1
            94   88  89 1
            95   89  90 1


entry: D02466
name: --- - Amodiaquine hydrochloride (USP) - Camoquin hydrochloride (TN)
formula: C20H22ClN3O. 2HCl. 2H2O
activity: Antimalarial
remark: Therapeutic category: 6419
kcf:
ATOM        29
            1   C8y C     9.0427  -15.4103
            2   C8y C    10.3035  -14.7098
            3   C8y C     7.8520  -14.7098
            4   C8x C     9.0427  -16.8111
            5   N1b N    11.4942  -15.4103
            6   C8x C    10.3035  -13.3090
            7   C8x C     6.6613  -15.4103
            8   N5x N     7.8520  -13.3090
            9   C8x C     7.8520  -17.5116
            10  C8y C    12.6850  -14.7098
            11  C8x C     9.0427  -12.6085
            12  C8y C     6.6613  -16.8111
            13  C8x C    13.8756  -15.4103
            14  C8x C    12.6850  -13.3090
            15  X   Cl    5.4006  -17.5116
            16  C8y C    15.1365  -14.7098
            17  C8x C    13.8756  -12.6085
            18  C1b C    16.3271  -15.4103
            19  C8y C    15.1365  -13.3090
            20  N1c N    17.5179  -14.7098
            21  O1a O    16.3271  -12.6085
            22  C1b C    18.7786  -15.4103
            23  C1b C    17.5179  -13.3090
            24  C1a C    19.9694  -14.7098
            25  C1a C    18.7086  -12.6085
            26  X   Cl   24.4300  -14.1400
            27  O0  O    24.7800  -16.6600
            28  X   Cl   24.4300  -14.1400
            29  O0  O    24.7800  -16.6600
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2


entry: D02467
name: --- - Droxacin sodium (USAN)
formula: C14H12NNaO4
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        20
            1   C8y C    18.9458  -15.1193
            2   C8y C    18.9458  -16.5192
            3   C8x C    20.1582  -17.2191
            4   C8y C    21.3705  -16.5192
            5   C8y C    21.3705  -15.1193
            6   C8x C    20.1582  -14.4193
            7   N4y N    22.5829  -17.2191
            8   C8x C    23.7952  -16.5192
            9   C8y C    23.7952  -15.1193
            10  C8y C    22.5829  -14.4193
            11  O2x O    17.6144  -14.6867
            12  C1x C    16.7916  -15.8192
            13  C1x C    17.6144  -16.9518
            14  O5x O    22.5829  -13.0194
            15  C7a C    25.0103  -14.4177
            16  O7a O    26.2247  -15.1189
            17  O7a O    25.0103  -13.0194
            18  C1b C    22.5829  -18.6191
            19  C1a C    21.3726  -19.3178
            20  Z   Na   27.4374  -14.4187
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16   10  14 2
            17    9  15 1
            18   15  16 1
            19   15  17 2
            20    7  18 1
            21   18  19 1
            22   16  20 1


entry: D02468
name: --- - Tioxacin
formula: C14H12N2O4S
remark: Therapeutic category: 6241
kcf:
ATOM        21
            1   C8y C    19.7075  -15.8366
            2   C8x C    19.7075  -17.2358
            3   C8x C    20.9202  -17.9355
            4   C8y C    22.1329  -17.2358
            5   C8y C    22.1329  -15.8366
            6   C8y C    20.9202  -15.1369
            7   N4y N    23.3457  -17.9355
            8   C8x C    24.5583  -17.2358
            9   C8y C    24.5583  -15.8366
            10  C8y C    23.3457  -15.1369
            11  O5x O    23.3457  -13.7376
            12  C6a C    25.7710  -15.1369
            13  O6a O    26.9838  -15.8366
            14  O6a O    25.7710  -13.7376
            15  C1b C    23.3457  -19.3348
            16  C1a C    22.1329  -20.0344
            17  S2x S    20.6296  -13.7674
            18  C8y C    19.2372  -13.6206
            19  N4y N    18.6674  -14.8994
            20  O5x O    18.5289  -12.3932
            21  C1a C    17.3112  -15.1873
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 1
            17   15  16 1
            18    6  17 1
            19   17  18 1
            20   18  19 1
            21    1  19 1
            22   18  20 2
            23   19  21 1


entry: D02469
name: --- - Temafloxacin hydrochloride (USAN) - Omniflox (TN)
formula: C21H18F3N3O3. HCl
activity: Antibacterial [microbial DNA topoisomerase inhibitor]
remark: Therapeutic category: 6241
kcf:
ATOM        31
            1   C8y C    19.1923  -14.8030
            2   C8x C    20.4064  -15.5035
            3   C8y C    19.1923  -13.4020
            4   C8x C    20.4531  -12.7016
            5   N4y N    22.8348  -15.5035
            6   C8y C    21.6206  -14.8030
            7   C8y C    21.6206  -13.4488
            8   C8y C    22.8348  -12.7483
            9   C8y C    24.0489  -13.4020
            10  C8x C    24.0489  -14.8030
            11  C6a C    25.2631  -12.7016
            12  O6a O    25.2631  -11.3006
            13  O6a O    26.4772  -13.4020
            14  O5x O    22.8348  -11.3473
            15  X   F    17.9782  -12.7016
            16  N1y N    17.9782  -15.5035
            17  C1x C    17.9782  -16.9044
            18  C1x C    16.7639  -17.6049
            19  N1x N    15.5498  -16.9044
            20  C1y C    15.5498  -15.5035
            21  C1x C    16.7639  -14.8030
            22  C1a C    14.3367  -14.8028
            23  C8y C    22.8348  -16.9044
            24  C8x C    21.6215  -17.6049
            25  C8x C    21.6215  -19.0058
            26  C8y C    22.8348  -19.7063
            27  C8x C    24.0480  -19.0058
            28  C8y C    24.0480  -17.6049
            29  X   F    25.2619  -16.9040
            30  X   F    22.8348  -21.1073
            31  X   Cl   29.8863  -15.9705
BOND        33
            1     1   3 1
            2     3   4 2
            3     4   7 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13    8  14 2
            14    6   2 1
            15    3  15 1
            16    2   1 2
            17    1  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   20  22 1
            25    5  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   28  29 1
            33   26  30 1


entry: D02470
name: --- - Alatrofloxacin mesylate (USAN) - Trovan preservative free (TN)
formula: C26H25F3N6O5. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        45
            1   N4y N    27.9319  -14.7336
            2   C8x C    29.1349  -14.0366
            3   C8y C    29.1349  -12.6358
            4   C8y C    27.9319  -11.9318
            5   C8y C    26.7148  -14.0366
            6   C8y C    26.7148  -12.6358
            7   C8x C    25.5006  -11.9318
            8   C8y C    24.2864  -12.6358
            9   C8y C    24.2864  -14.0366
            10  N5x N    25.5006  -14.7336
            11  N1y N    23.0722  -14.7336
            12  X   F    23.0722  -11.9318
            13  C6a C    30.3495  -11.9326
            14  O6a O    31.5631  -12.6375
            15  O6a O    30.3505  -10.5318
            16  O5x O    27.9336  -10.5308
            17  C8y C    27.9336  -16.1345
            18  C1x C    21.7845  -14.1627
            19  C1x C    22.9192  -16.1229
            20  C1y C    21.5488  -16.4197
            21  C1y C    20.8410  -15.2002
            22  C1y C    20.1446  -16.4275
            23  N1b N    18.9340  -17.1307
            24  C5a C    17.7178  -16.4373
            25  C1c C    16.5069  -17.1343
            26  N1b N    15.2962  -16.4442
            27  C5a C    14.0924  -17.1412
            28  C1c C    12.8815  -16.4513
            29  N1a N    11.6705  -17.1483
            30  C8x C    26.7264  -16.8352
            31  C8x C    26.7283  -18.2362
            32  C8y C    27.9433  -18.9316
            33  C8x C    29.1496  -18.2332
            34  C8y C    29.1477  -16.8322
            35  X   F    30.3593  -16.1236
            36  X   F    27.9451  -20.3326
            37  O5a O    14.0954  -18.5422
            38  O5a O    17.7150  -15.0363
            39  C1a C    12.8784  -15.0504
            40  C1a C    16.5100  -18.5351
            41  C1a C    32.2057  -18.4030
            42  S4a S    33.5996  -18.4030
            43  O3c O    33.5925  -19.7969
            44  O1d O    34.9935  -18.4030
            45  O3c O    33.5925  -17.0091
BOND        48
            1    20  22 1
            2    22  21 1
            3    10   5 1
            4    22  23 1 #Down
            5     4   6 1
            6     9  11 1
            7    23  24 1
            8     8  12 1
            9    24  25 1
            10   25  26 1
            11    3  13 1
            12   26  27 1
            13    5   1 1
            14   27  28 1
            15   13  14 1
            16   28  29 1
            17    1   2 1
            18   13  15 2
            19    2   3 2
            20    4  16 2
            21    3   4 1
            22   17  30 2
            23   30  31 1
            24   31  32 2
            25   32  33 1
            26   33  34 2
            27   34  17 1
            28    1  17 1
            29   34  35 1
            30    5   6 2
            31   32  36 1
            32    6   7 1
            33   27  37 2
            34   11  18 1
            35   24  38 2
            36   18  21 1
            37   28  39 1 #Up
            38   20  19 1
            39   25  40 1 #Down
            40   19  11 1
            41    7   8 2
            42    8   9 1
            43    9  10 2
            44   20  21 1
            45   41  42 1
            46   42  43 2
            47   42  44 1
            48   42  45 2


entry: D02471
name: --- - Gemifloxacin mesylate (USAN) - Factive (TN)
formula: C18H20FN5O4. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
kcf:
ATOM        33
            1   C8y C    30.2409  -13.5574
            2   C8y C    30.2409  -14.9575
            3   N4y N    31.4533  -15.6575
            4   C8x C    32.6659  -14.9575
            5   C8y C    32.6659  -13.5574
            6   C8y C    31.4533  -12.8573
            7   C8x C    29.0284  -12.8573
            8   C8y C    27.8159  -13.5574
            9   C8y C    27.8159  -14.9575
            10  N5x N    29.0284  -15.6575
            11  C6a C    33.8798  -12.8565
            12  O6a O    35.0935  -13.5574
            13  O6a O    33.8798  -11.4573
            14  O5x O    31.4533  -11.4573
            15  X   F    26.6020  -12.8565
            16  N1y N    26.6020  -15.6583
            17  C1y C    31.4533  -17.0576
            18  C1x C    30.7542  -18.2709
            19  C1x C    32.1543  -18.2709
            20  C1x C    25.2614  -15.2410
            21  C2y C    24.4511  -16.3846
            22  C1y C    25.2884  -17.5087
            23  C1x C    26.6162  -17.0598
            24  C1b C    24.8762  -18.8311
            25  N2b N    23.0275  -16.4015
            26  O2a O    22.3131  -15.1974
            27  C1a C    20.9177  -15.2140
            28  N1a N    23.4762  -18.8311
            29  C1a C    38.7813  -15.1908
            30  S4a S    40.1814  -15.1908
            31  O3c O    40.1814  -16.5908
            32  O1d O    41.5815  -15.1908
            33  O3c O    40.1814  -13.7907
BOND        35
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15    6  14 2
            16    8  15 1
            17    9  16 1
            18    3  17 1
            19   17  18 1
            20   17  19 1
            21   19  18 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   16  23 1
            27   22  24 1
            28   21  25 2
            29   25  26 1
            30   26  27 1
            31   24  28 1
            32   29  30 1
            33   30  31 2
            34   30  32 1
            35   30  33 2


entry: D02472
name: --- - Atovaquone - proguanil hydrochloride mixt - Malarone (TN)
formula: C22H19ClO3. C11H16ClN5. HCl
remark: Therapeutic category: 6419
comment:
Mixture of atovaquone [DR:D00236] and proguanil hydrochloride [DR:D02487] Target of Atovaquone is dihydroorotate oxidase and dihydroorotate dehydrogenase Target of Proguanil hydrochloride is dihydrofolate reductase

kcf:
ATOM        44
            1   C8y C    32.0302  -19.1685
            2   N1b N    33.3493  -18.5207
            3   C8x C    32.0302  -20.5635
            4   C8x C    30.8278  -18.4681
            5   C2c C    34.5631  -19.2152
            6   C8x C    30.8278  -21.2640
            7   C8x C    29.6138  -19.1685
            8   N2b N    35.7714  -18.5207
            9   N1a N    34.5981  -20.6103
            10  C8y C    29.6138  -20.5635
            11  C2c C    35.7714  -17.1199
            12  X   Cl   28.3999  -21.2523
            13  N2b N    34.5631  -16.4253
            14  N1a N    36.9679  -16.4137
            15  C1c C    33.3493  -17.1199
            16  C1a C    32.1411  -16.4253
            17  C1a C    33.3434  -15.7251
            18  C2y C    18.6455  -18.4756
            19  C1y C    19.8509  -19.1803
            20  C5x C    17.4284  -19.1744
            21  C2y C    18.6512  -17.0722
            22  C1x C    19.8509  -20.5837
            23  C1x C    21.0680  -18.4756
            24  C8y C    16.2172  -18.4640
            25  O5x O    17.4225  -20.5720
            26  C5x C    17.4401  -16.3734
            27  O1a O    19.8626  -16.3792
            28  C1x C    21.0680  -21.2766
            29  C1x C    22.2734  -19.1803
            30  C8y C    16.2230  -17.0606
            31  C8x C    15.0175  -19.1687
            32  O5x O    17.4458  -14.9701
            33  C1y C    22.2734  -20.5837
            34  C8x C    15.0175  -16.3675
            35  C8x C    13.8004  -18.4640
            36  C8y C    23.4905  -21.2766
            37  C8x C    13.8004  -17.0606
            38  C8x C    23.4905  -22.6801
            39  C8x C    24.7074  -20.5837
            40  C8x C    24.7074  -23.3847
            41  C8x C    25.9128  -21.2766
            42  C8y C    25.9128  -22.6801
            43  X   Cl   27.1299  -23.3789
            44  X   Cl   35.1397  -23.1232
BOND        46
            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 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   26  32 2
            32   28  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 1
            36   34  37 1
            37   36  38 2
            38   36  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 2
            42   42  43 1
            43   26  30 1
            44   29  33 1
            45   35  37 2
            46   41  42 1


entry: D02473
name: --- - Enrofloxacin (USAN) - Baytril (TN) - ERFX
formula: C19H22FN3O3
activity: Antibacterial [veterinary]
kcf:
ATOM        26
            1   C8y C    23.9781  -16.2577
            2   C8y C    23.9781  -14.8582
            3   C8y C    25.1910  -14.1585
            4   C8y C    26.4038  -14.8582
            5   C8x C    26.4038  -16.2577
            6   N4y N    25.1910  -16.9574
            7   C8x C    22.7652  -16.9574
            8   C8y C    21.5524  -16.2577
            9   C8y C    21.5524  -14.8582
            10  C8x C    22.7652  -14.1585
            11  N1y N    20.3396  -16.9574
            12  C1x C    20.3396  -18.3569
            13  C1x C    19.1266  -19.0566
            14  N1y N    17.9138  -18.3569
            15  C1x C    17.9138  -16.9574
            16  C1x C    19.1266  -16.2577
            17  C1b C    16.7010  -19.0566
            18  C1a C    15.4880  -18.3569
            19  X   F    20.3396  -14.1585
            20  C1y C    25.1910  -18.3569
            21  C1x C    25.8907  -19.5698
            22  C1x C    24.4913  -19.5698
            23  C6a C    27.6167  -14.1585
            24  O6a O    28.8296  -14.8582
            25  O6a O    27.6167  -12.7591
            26  O5x O    25.1910  -12.7591
BOND        29
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21    9  19 1
            22    6  20 1
            23   20  21 1
            24   20  22 1
            25   22  21 1
            26    4  23 1
            27   23  24 1
            28   23  25 2
            29    3  26 2


entry: D02474
name: --- - Rufloxacin
formula: C17H18FN3O3S
remark: Same as: C11240 Therapeutic category: 6241
kcf:
ATOM        25
            1   C8y C    23.3821  -16.4047
            2   C8y C    22.1687  -17.1047
            3   C8y C    23.3821  -15.0045
            4   N4y N    24.5955  -17.1047
            5   C8y C    20.9552  -16.3581
            6   S2x S    22.1687  -18.5049
            7   C8y C    24.5955  -14.3045
            8   C8x C    22.1687  -14.2112
            9   C8x C    25.8556  -16.4514
            10  C1x C    24.5955  -18.5516
            11  N1y N    19.8351  -17.1047
            12  C8y C    20.9552  -14.9112
            13  C1x C    23.3821  -19.2049
            14  C8y C    25.8556  -15.0045
            15  O5x O    24.5955  -12.9043
            16  C1x C    19.8351  -18.5516
            17  C1x C    18.5749  -16.5447
            18  X   F    19.7885  -14.2112
            19  C6a C    26.9757  -14.4445
            20  C1x C    18.6684  -19.2983
            21  C1x C    17.3615  -17.2447
            22  O6a O    26.9757  -13.0443
            23  O6a O    28.0958  -15.0979
            24  N1y N    17.3615  -18.6916
            25  C1a C    16.1947  -19.4383
BOND        28
            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 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    8  12 2
            26    9  14 2
            27   10  13 1
            28   21  24 1


entry: D02475
name: --- - Sitafloxacin hydrate (JAN) - Sitafloxacin (USAN) - STFX
formula: C19H18ClF2N3O3. H2O
activity: Antibacterial [DNA-gyrase inhibitor]
remark: Therapeutic category: 6241
kcf:
ATOM        29
            1   C1z C    20.2685  -18.1929
            2   C1x C    19.5688  -16.9802
            3   C1x C    18.8692  -18.1929
            4   C8y C    26.0055  -17.9597
            5   N4y N    27.2649  -18.6594
            6   C8y C    24.8394  -18.6594
            7   C8y C    26.0055  -16.5604
            8   C1y C    27.2649  -20.0587
            9   C8x C    28.4309  -17.9597
            10  C8y C    23.6267  -17.9597
            11  X   Cl   24.8394  -20.0587
            12  C8y C    27.2182  -15.8608
            13  C8x C    24.8394  -15.8608
            14  C1y C    27.9645  -21.2713
            15  C1x C    26.5653  -21.2713
            16  C8y C    28.4309  -16.5604
            17  N1y N    22.4140  -18.8459
            18  C8y C    23.6267  -16.5604
            19  O5x O    27.2182  -14.4614
            20  C6a C    29.6437  -15.8608
            21  C1x C    21.5744  -17.7265
            22  C1x C    21.6211  -20.0120
            23  X   F    22.4140  -15.8608
            24  O6a O    30.8564  -16.5604
            25  O6a O    29.6437  -14.4614
            26  C1y C    20.2685  -19.5922
            27  X   F    29.1772  -21.9710
            28  N1a N    19.1490  -20.3851
            29  O0  O    35.8706  -19.2657
BOND        32
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 1
            5     4   7 2
            6     5   8 1 #Up
            7     5   9 1
            8     6  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14    9  16 2
            15   10  17 1
            16   10  18 1
            17   12  19 2
            18   16  20 1
            19   17  21 1
            20   17  22 1
            21   18  23 1
            22   20  24 1
            23   20  25 2
            24   21   1 1
            25   22  26 1
            26   12  16 1
            27   13  18 2
            28   14  15 1
            29    1  26 1
            30    3   2 1
            31   14  27 1 #Up
            32   26  28 1 #Up


entry: D02476
name: --- - Meclocycline (USAN)
formula: C22H21ClN2O8
activity: Antibacterial
remark: Therapeutic category: 6152
kcf:
ATOM        33
            1   C1y C    26.8826  -18.6994
            2   C1z C    26.8826  -20.0980
            3   C1y C    28.1414  -18.0001
            4   C1y C    25.7172  -18.0001
            5   C2y C    25.7172  -20.7973
            6   C5x C    28.0948  -20.7973
            7   O1a O    26.8826  -21.4966
            8   C2y C    29.3069  -18.6994
            9   N1c N    28.1414  -15.7615
            10  C1y C    24.5050  -18.6994
            11  C2y C    24.5050  -20.0980
            12  O1a O    25.7172  -22.1959
            13  C2y C    29.3069  -20.0980
            14  O5x O    28.0948  -22.1959
            15  O1a O    30.5190  -18.0001
            16  C1a C    29.3536  -15.0622
            17  C1a C    26.9293  -15.0622
            18  C2y C    23.2930  -18.0001
            19  C5x C    23.2930  -20.7973
            20  C5a C    30.5190  -20.7973
            21  C8y C    22.0809  -18.6994
            22  C2a C    23.2930  -16.2515
            23  C8y C    22.0809  -20.0980
            24  O5x O    23.2930  -22.1959
            25  N1a N    31.7312  -20.0980
            26  O5a O    30.5190  -22.1959
            27  C8y C    20.8687  -18.0001
            28  C8y C    20.8687  -20.7973
            29  C8x C    19.6566  -18.6994
            30  X   Cl   20.8687  -16.6015
            31  C8x C    19.6566  -20.1447
            32  O1a O    20.8687  -22.1959
            33  O1a O    25.7172  -16.2515
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   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
            36    4  33 1 #Down


entry: D02477
name: --- - Meclocycline sulfosalicylate (USP) - Meclan (TN)
formula: C22H21ClN2O8. C7H6O6S
activity: Antibacterial
remark: Therapeutic category: 6152
kcf:
ATOM        47
            1   C1y C    22.1486  -18.6713
            2   C1z C    22.1486  -20.0717
            3   C1y C    23.4090  -17.9710
            4   C1y C    20.9816  -17.9710
            5   C2y C    20.9816  -20.7719
            6   C5x C    23.3624  -20.7719
            7   O1a O    22.1486  -21.4722
            8   C2y C    24.5761  -18.6713
            9   N1c N    23.4090  -16.0806
            10  C1y C    19.7678  -18.6713
            11  C2y C    19.7678  -20.0717
            12  O1a O    20.9816  -22.1724
            13  C2y C    24.5761  -20.0717
            14  O5x O    23.3624  -22.1724
            15  O1a O    25.7432  -17.9710
            16  C1a C    24.6228  -15.3804
            17  C1a C    22.1953  -15.3804
            18  C2y C    18.5541  -17.9710
            19  C5x C    18.5541  -20.7719
            20  C5a C    25.7432  -20.7719
            21  C8y C    17.3404  -18.6713
            22  C2a C    18.5541  -16.5706
            23  C8y C    17.3404  -20.0717
            24  O5x O    18.5541  -22.1724
            25  N1a N    26.9569  -20.0717
            26  O5a O    25.7432  -22.1724
            27  C8y C    16.1266  -17.9710
            28  C8y C    16.1266  -20.7719
            29  C8x C    14.9130  -18.6713
            30  X   Cl   16.1266  -16.5706
            31  C8x C    14.9130  -20.1183
            32  O1a O    16.1266  -22.1724
            33  O1a O    20.9816  -16.4306
            34  C8x C    32.8388  -18.9514
            35  C8y C    32.8388  -20.3518
            36  C8x C    34.0516  -21.0520
            37  C8x C    35.2645  -20.3518
            38  C8y C    35.2645  -18.9514
            39  C8y C    34.0516  -18.2511
            40  C6a C    34.0516  -16.8507
            41  O6a O    35.2651  -16.1500
            42  O6a O    32.8395  -16.1508
            43  O1a O    36.4787  -18.2503
            44  S4a S    31.6260  -21.0520
            45  O1d O    30.4113  -21.7523
            46  O3c O    32.3256  -22.2646
            47  O3c O    30.9259  -19.8385
BOND        50
            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   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
            36    4  33 1 #Down
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 2
            46   38  43 1
            47   35  44 1
            48   44  45 1
            49   44  46 2
            50   44  47 2


entry: D02478
name: --- - Disulfamide
formula: C7H9ClN2O4S2
kcf:
ATOM        16
            1   S4a S    18.7772  -16.6001
            2   C8y C    19.9903  -17.2883
            3   N1a N    17.5581  -15.9118
            4   O3c O    19.4655  -15.3867
            5   O3c O    18.0830  -17.8191
            6   C8y C    20.0020  -18.7057
            7   C8x C    21.2037  -16.5825
            8   C8x C    21.2211  -19.3823
            9   C8y C    22.4225  -17.2824
            10  C8y C    22.4284  -18.6766
            11  S4a S    23.6300  -16.5709
            12  X   Cl   23.6476  -19.3766
            13  N1a N    24.8433  -15.8651
            14  O3c O    22.9300  -15.3693
            15  O3c O    24.3358  -17.7841
            16  C1a C    18.8081  -19.4152
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   11  15 2
            15    9  10 1
            16    6  16 1


entry: D02479
name: --- - Aminothiazole
formula: C3H4N2S
kcf:
ATOM        6
            1   C8x C    12.8800  -19.9500
            2   C8x C    12.8800  -21.3500
            3   N5x N    14.2115  -21.7826
            4   C8y C    15.0344  -20.6500
            5   S2x S    14.2115  -19.5174
            6   N1a N    16.4344  -20.6500
BOND        6
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1


entry: D02480
name: --- - Diloxanide furoate (USP) - Diloxanide furoate (TN)
formula: C14H11Cl2NO4
remark: Same as: C07637 Therapeutic category: 6419
kcf:
ATOM        21
            1   C8y C    23.5774  -16.3558
            2   C8x C    23.5774  -17.7577
            3   C8x C    22.3691  -15.6518
            4   C8x C    22.3691  -18.4616
            5   C8x C    21.1490  -16.3558
            6   C8y C    21.1490  -17.7577
            7   O7a O    19.9288  -18.4499
            8   C7a C    18.7087  -17.7519
            9   C8y C    17.4945  -18.4558
            10  O7a O    18.7030  -16.3498
            11  C8x C    17.0369  -19.7171
            12  O2x O    16.3682  -17.6053
            13  C8x C    15.6350  -19.7639
            14  C8x C    15.2187  -18.4206
            15  N1c N    24.8156  -15.6440
            16  C5a C    26.0246  -16.3449
            17  C1a C    24.8179  -14.2519
            18  C1c C    27.2134  -15.6613
            19  O5a O    26.0223  -17.7630
            20  X   Cl   28.4074  -16.3537
            21  X   Cl   27.2161  -14.2521
BOND        22
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    5   6 2
            15   13  14 2
            16    1  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
            21   18  20 1
            22   18  21 1


entry: D02481
name: --- - Artemisinin - Quing Hau Sau
formula: C15H22O5
remark: Same as: C09538 Therapeutic category: 6419
kcf:
ATOM        20
            1   C1z C    26.2733  -18.0015
            2   C1y C    25.0652  -18.6960
            3   C1y C    27.4930  -18.7076
            4   C1y C    26.2792  -16.6126
            5   O2x O    24.6800  -17.8731
            6   O2x O    23.7579  -18.1825
            7   O7x O    25.0711  -20.1083
            8   C1y C    27.4930  -20.1083
            9   C1x C    28.6952  -18.0073
            10  C1y C    27.4930  -15.9122
            11  C1x C    25.5321  -15.5854
            12  O2x O    24.6859  -16.4783
            13  C1z C    23.3436  -16.8459
            14  C7x C    26.2792  -20.8086
            15  C1a C    28.7011  -20.8029
            16  C1x C    28.6952  -16.6126
            17  C1a C    27.4930  -14.5175
            18  C1x C    24.1315  -15.6263
            19  C1a C    21.9604  -16.8459
            20  O7x O    26.2849  -22.2034
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1
            19   14  20 2
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1


entry: D02482
name: --- - Artesunate (USAN) - Arsumax (TN)
formula: C19H28O8
activity: Antimalarial therapy
remark: Therapeutic category: 6419
kcf:
ATOM        27
            1   C1z C    27.1561  -16.9109
            2   C1y C    25.9458  -17.6067
            3   C1y C    28.3781  -17.6183
            4   C1y C    27.1620  -15.5195
            5   O2x O    25.5599  -16.7823
            6   O2x O    24.6361  -17.0923
            7   O2x O    25.9517  -19.0216
            8   C1y C    28.3781  -19.0216
            9   C1x C    29.5825  -16.9168
            10  C1y C    28.3781  -14.8178
            11  C1x C    26.4136  -14.4904
            12  O2x O    25.5658  -15.3849
            13  C1z C    24.2210  -15.7532
            14  C1y C    27.1620  -19.7232
            15  C1a C    29.5884  -19.7175
            16  C1x C    29.5825  -15.5195
            17  C1a C    28.3781  -13.4205
            18  C1x C    25.0104  -14.4615
            19  C1a C    22.8352  -15.7528
            20  O7a O    27.1602  -21.1068
            21  C7a C    25.9240  -21.8187
            22  C1b C    24.7181  -21.1205
            23  C1b C    23.5311  -21.8040
            24  C6a C    22.3379  -21.1131
            25  O7a O    25.9224  -23.2109
            26  O6a O    21.1445  -21.8003
            27  O6a O    22.3395  -19.7047
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1
            19    8  14 1
            20   10  16 1
            21   13  12 1 #Down
            22   13  18 1
            23   14  20 1 #Down
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 2
            29   24  26 1
            30   24  27 2


entry: D02483
name: --- - Artemether
formula: C16H26O5
remark: Therapeutic category: 6419
comment: Component of Coartem (TN)
kcf:
ATOM        21
            1   C1z C    26.3153  -17.9823
            2   C1y C    25.1085  -18.6761
            3   C1y C    27.5337  -18.6877
            4   C1y C    26.3212  -16.5949
            5   O2x O    24.7237  -17.8540
            6   O2x O    23.8026  -18.1631
            7   O2x O    25.1144  -20.0869
            8   C1y C    27.5337  -20.0869
            9   C1x C    28.7346  -17.9881
            10  C1y C    27.5337  -15.8952
            11  C1x C    25.5749  -15.5688
            12  O2x O    24.7296  -16.4607
            13  C1z C    23.3887  -16.8279
            14  C1y C    26.3212  -20.7864
            15  C1a C    28.7405  -20.7807
            16  C1x C    28.7346  -16.5949
            17  C1a C    27.5337  -14.5020
            18  C1x C    24.1758  -15.5396
            19  C1a C    22.0070  -16.8279
            20  O2a O    26.3269  -22.1797
            21  C1a C    25.1077  -22.8902
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1
            19   14  20 1 #Up
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
            24   20  21 1


entry: D02484
name: --- - Artemether- lumefantrine - Coartem (TN)
formula: C30H32Cl3O2. C16H26O5
activity: Antimalarial
remark: Therapeutic category: 6419
comment: Mixture of Artemether [DR:D02483] and Lumefantrine [DR:D03821]
kcf:
ATOM        56
            1   C8y C    30.5208  -19.3904
            2   C8y C    30.5208  -20.7905
            3   C2y C    31.8523  -21.2231
            4   C8y C    32.6753  -20.0905
            5   C8y C    31.8523  -18.9578
            6   C8x C    34.0676  -19.9440
            7   C8y C    34.6370  -18.6651
            8   C8x C    33.8141  -17.5325
            9   C8y C    32.4218  -17.6788
            10  C8x C    29.3084  -18.6904
            11  C8x C    28.0958  -19.3904
            12  C8y C    28.0958  -20.7905
            13  C8x C    29.3084  -21.4905
            14  C2b C    32.2812  -22.5427
            15  C8y C    33.6403  -22.8316
            16  C8x C    34.0725  -24.1618
            17  C8x C    35.4421  -24.4528
            18  C8y C    36.3788  -23.4123
            19  C8x C    35.9466  -22.0822
            20  C8x C    34.5770  -21.7911
            21  X   Cl   26.8647  -21.5015
            22  X   Cl   36.0403  -18.5174
            23  X   Cl   37.7625  -23.7068
            24  C1b C    34.3836  -16.2535
            25  O0  O    33.5607  -15.1208
            26  C1b C    32.1684  -15.2671
            27  C1c C    31.5988  -16.5461
            28  C1b C    35.7648  -16.1082
            29  C1b C    36.3380  -14.8203
            30  C1a C    37.7212  -14.6749
            31  C1b C    34.1251  -13.8526
            32  C1b C    35.4829  -13.7098
            33  C1b C    36.0319  -12.4289
            34  C1a C    37.4368  -12.2610
            35  O1a O    30.1818  -16.6955
            36  C1z C    22.1367  -17.1091
            37  C1y C    20.9321  -17.8016
            38  C1y C    23.3528  -17.8132
            39  C1y C    22.1426  -15.7242
            40  O2x O    20.5480  -16.9810
            41  O2x O    19.6286  -17.2895
            42  O2x O    20.9380  -19.2098
            43  C1y C    23.3528  -19.2098
            44  C1x C    24.5515  -17.1149
            45  C1y C    23.3528  -15.0258
            46  C1x C    21.3977  -14.7000
            47  O2x O    20.5539  -15.5903
            48  C1z C    19.2155  -15.9568
            49  C1y C    22.1426  -19.9080
            50  C1a C    24.5574  -19.9023
            51  C1x C    24.5515  -15.7242
            52  C1a C    23.3528  -13.6352
            53  C1x C    20.0011  -14.6709
            54  C1a C    17.8363  -15.9568
            55  O2a O    22.1483  -21.2987
            56  C1a C    20.9313  -22.0079
BOND        62
            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     6   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    2  13 2
            16    3  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   12  21 1
            25    7  22 1
            26   18  23 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30    9  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   25  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   27  35 1
            39   36  37 1
            40   36  38 1
            41   36  39 1
            42   36  40 1 #Down
            43   37  41 1
            44   37  42 1
            45   38  43 1
            46   38  44 1
            47   39  45 1
            48   39  46 1
            49   40  47 1
            50   41  48 1
            51   42  49 1
            52   43  50 1 #Up
            53   44  51 1
            54   45  52 1 #Down
            55   46  53 1
            56   48  54 1
            57   49  55 1 #Up
            58   43  49 1
            59   45  51 1
            60   48  47 1 #Down
            61   48  53 1
            62   55  56 1


entry: D02485
name: --- - Halofantrine hydrochloride (USAN) - Halfan (TN)
formula: C26H30Cl2F3NO. HCl
activity: Antimalarial
remark: Therapeutic category: 6419
kcf:
ATOM        34
            1   X   Cl   41.0900  -12.8100
            2   C8y C    24.3600  -13.9300
            3   C8x C    24.3600  -15.3300
            4   C8y C    25.5724  -16.0300
            5   C8y C    26.7849  -15.3300
            6   C8y C    26.7849  -13.9300
            7   C8x C    25.5724  -13.2300
            8   C8x C    27.9973  -16.0300
            9   C8y C    29.2097  -15.3300
            10  C8y C    29.2097  -13.9300
            11  C8y C    27.9973  -13.2300
            12  C8x C    30.4222  -13.2300
            13  C8x C    30.4222  -11.8300
            14  C8y C    29.2097  -11.1300
            15  C8x C    27.9973  -11.8300
            16  X   Cl   23.1476  -13.2300
            17  X   Cl   25.5724  -17.4298
            18  C1d C    29.2097   -9.7301
            19  X   F    29.2097   -8.3301
            20  X   F    27.7900   -9.7301
            21  X   F    30.5900   -9.7301
            22  C1c C    30.4073  -16.0215
            23  C1b C    31.5956  -15.3355
            24  O1a O    30.4074  -17.4297
            25  C1b C    32.7864  -16.0231
            26  N1c N    33.9760  -15.3363
            27  C1b C    35.1661  -16.0235
            28  C1b C    33.9762  -13.9302
            29  C1b C    36.3562  -15.3365
            30  C1b C    37.5461  -16.0237
            31  C1a C    38.7362  -15.3365
            32  C1b C    35.1690  -13.2415
            33  C1b C    35.1693  -11.8303
            34  C1a C    36.3598  -11.1429
BOND        35
            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     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    2  16 1
            18    4  17 1
            19   14  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   27  29 1
            31   29  30 1
            32   30  31 1
            33   28  32 1
            34   32  33 1
            35   33  34 1


entry: D02486
name: --- - Nitazoxanide (USAN) - Alinia (TN)
formula: C12H9N3O5S
activity: Antiparasitic; Treatment of Cryptoridium parvum and Giardia lamblia
remark: Therapeutic category: 6419
kcf:
ATOM        21
            1   C8y C    21.6578  -17.8377
            2   S2x S    23.0615  -17.8377
            3   C8x C    21.2208  -16.4980
            4   N2b N    20.8306  -18.9794 #+
            5   C8y C    23.5042  -16.4980
            6   N5x N    22.3567  -15.6710
            7   O3a O    19.4327  -18.9738
            8   O0  O    21.4072  -20.2665 #-
            9   N1b N    24.6285  -15.7584
            10  C5a C    25.8398  -16.4806
            11  C8y C    27.0573  -15.8283
            12  O5a O    25.8078  -17.9081
            13  C8y C    28.2475  -16.5667
            14  C8x C    29.4806  -15.9059
            15  C8x C    29.4549  -14.5077
            16  C8x C    28.2646  -13.7692
            17  C8x C    27.1016  -14.4301
            18  O7a O    28.2727  -17.9768
            19  C7a C    29.3829  -18.7092
            20  O7a O    29.4092  -20.0758
            21  C1a C    30.6263  -18.0435
BOND        22
            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     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    5   6 2
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1


entry: D02487
name: --- - Chloroguanide hydrochloride - Proguanil hydrochloride - Paludrine (TN)
formula: C11H16ClN5. HCl
remark: Therapeutic category: 6419
comment: Component of Malarone (TN)
kcf:
ATOM        18
            1   C8y C    24.2602  -19.0285
            2   N1b N    25.5793  -18.3807
            3   C8x C    24.2602  -20.4235
            4   C8x C    23.0578  -18.3281
            5   C2c C    26.7931  -19.0752
            6   C8x C    23.0578  -21.1240
            7   C8x C    21.8438  -19.0285
            8   N2b N    28.0014  -18.3807
            9   N1a N    26.8281  -20.4703
            10  C8y C    21.8438  -20.4235
            11  C2c C    28.0014  -16.9799
            12  X   Cl   20.6299  -21.1123
            13  N2b N    26.7931  -16.2853
            14  N1a N    29.1979  -16.2737
            15  C1c C    25.5793  -16.9799
            16  C1a C    24.3711  -16.2853
            17  C1a C    25.5734  -15.5851
            18  X   Cl   31.9197  -19.4832
BOND        17
            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 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2


entry: D02489
name: --- - Benznidazole - Radanil (TN) - Rochagan (TN)
formula: C12H12N4O3
remark: Therapeutic category: 6419
kcf:
ATOM        19
            1   C8x C    30.1000  -11.4800
            2   C8y C    30.1000  -12.8800
            3   C8x C    31.3124  -13.5800
            4   C8x C    32.5249  -12.8800
            5   C8x C    32.5249  -11.4800
            6   C8x C    31.3124  -10.7800
            7   C1b C    28.8876  -13.5800
            8   N1b N    27.6921  -12.8896
            9   C5a C    26.5047  -13.5751
            10  C1b C    25.3135  -12.8871
            11  N4y N    24.1240  -13.5738
            12  O5a O    26.5045  -14.9798
            13  C8y C    22.9990  -12.7388
            14  N5x N    21.8597  -13.5524
            15  C8x C    22.2814  -14.8874
            16  C8x C    23.6814  -14.8988
            17  N2b N    23.0118  -11.3401 #+
            18  O0  O    24.5244  -10.3634 #-
            19  O3a O    21.8194  -10.6369
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 1
            20   17  19 2


entry: D02490
name: --- - Tylosin (USP) - Tylan (TN) - TS
formula: C46H77NO17
remark: Same as: C01457 Therapeutic category: 6149
kcf:
ATOM        64
            1   C1y C    25.2721  -20.3387
            2   C1y C    26.4277  -21.0111
            3   O2a O    24.1289  -21.0111
            4   C1y C    25.2721  -19.0120
            5   C1y C    27.5892  -20.3387
            6   N1c N    26.4277  -22.3379
            7   C1y C    22.9794  -21.6714
            8   O2x O    26.4277  -18.3516
            9   C1a C    24.1351  -18.3516
            10  C1y C    27.5892  -19.0120
            11  O1a O    28.7385  -21.0111
            12  C1a C    27.5769  -23.0042
            13  C1a C    25.2783  -23.0042
            14  C1x C    22.9794  -22.9981
            15  O2x O    21.8180  -21.0111
            16  O2a O    29.2705  -16.6652
            17  C1z C    21.8180  -23.6705
            18  C1y C    20.6624  -21.6714
            19  C1y C    26.9961  -14.5621
            20  C1y C    20.6624  -22.9981
            21  C1a C    20.9193  -24.9423
            22  O1a O    22.7472  -25.1073
            23  C1a C    19.5252  -21.0111
            24  C1y C    26.9901  -13.1986
            25  C1y C    25.8224  -15.2530
            26  O1a O    19.5252  -23.6705
            27  C1x C    25.8039  -12.5323
            28  C1b C    28.1332  -12.5262
            29  C1y C    25.8284  -16.6162
            30  C1a C    24.6670  -14.5988
            31  C1y C    25.8039  -11.1873
            32  C4a C    29.2887  -13.1804
            33  C1x C    24.6425  -17.3009
            34  O1a O    26.9840  -17.2826
            35  C5x C    24.6363  -10.5270
            36  C1a C    26.9534  -10.5210
            37  O4a O    30.4381  -12.5079
            38  C7x C    23.4380  -16.6346
            39  C2x C    23.4869  -11.1873
            40  O5x O    24.6363   -9.1943
            41  O7x O    22.2276  -17.2949
            42  O7x O    23.4380  -15.3079
            43  C2x C    23.4869  -12.5323
            44  C1y C    20.9715  -16.5795
            45  C2y C    22.3132  -13.1986
            46  C1y C    21.0232  -15.1734
            47  C1b C    19.8738  -17.2153
            48  C2x C    22.3648  -14.5436
            49  C1a C    21.1698  -12.5202
            50  C1b C    19.9532  -14.5071
            51  C1a C    19.9071  -18.5482
            52  O2a O    18.7733  -15.1429
            53  C1y C    17.6239  -14.4764
            54  C1y C    17.6239  -13.1497
            55  O2x O    16.4625  -15.1429
            56  C1y C    16.4625  -12.4772
            57  O2a O    18.7733  -12.4772
            58  C1y C    15.3069  -14.4764
            59  C1y C    15.3069  -13.1497
            60  O2a O    16.4625  -11.1507
            61  C1a C    18.7918  -10.8693
            62  C1a C    14.1698  -15.1367
            63  O1a O    14.1698  -12.4772
            64  C1a C    15.3131  -10.4843
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Down
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Up
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   57  61 1
            61   58  62 1 #Down
            62   59  63 1 #Up
            63   60  64 1
            64    8  10 1
            65   18  20 1
            66   46  48 1
            67   58  59 1


entry: D02491
name: --- - Meglumine antimonate - Glucantime (TN)
formula: C7H17NO5. SbO3. H
remark: Therapeutic category: 6419
kcf:
ATOM        17
            1   C1a C    14.8136  -16.5402
            2   N1b N    16.0247  -15.8414
            3   C1b C    17.2359  -16.5402
            4   C1c C    18.4470  -15.8414
            5   C1c C    19.6582  -16.5402
            6   C1c C    20.8694  -15.8414
            7   C1c C    22.0805  -16.5402
            8   C1b C    23.2916  -15.8880
            9   O1a O    24.5029  -16.5867
            10  O1a O    18.4470  -14.4440
            11  O1a O    19.6582  -17.9377
            12  O1a O    20.8694  -14.4440
            13  O1a O    22.0805  -17.9842
            14  Z   Sb   28.6299  -16.7299 #-
            15  O0  O    29.8423  -17.4299
            16  O0  O    27.4175  -17.4299
            17  O0  O    28.6299  -15.3300
BOND        15
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     4  10 1 #Down
            7     2   3 1
            8     5  11 1 #Down
            9     5   6 1
            10    6  12 1 #Down
            11    1   2 1
            12    7  13 1 #Up
            13   14  15 2
            14   14  16 2
            15   14  17 2


entry: D02492
name: --- - Tilmicosin (USP) - Micotil (TN) - TMS
formula: C46H80N2O13
activity: Antibacterial [veterinary]
kcf:
ATOM        61
            1   C2x C    20.5100  -12.1100
            2   C2x C    20.5100  -13.4400
            3   C2y C    19.3200  -14.0700
            4   C1x C    22.7500  -13.4400
            5   C1a C    21.6300  -15.4000
            6   C1x C    21.6300  -17.9900
            7   C1y C    22.7500  -17.2900
            8   C1y C    22.7500  -16.0300
            9   O7x O    20.5100  -16.0300
            10  C2x C    19.3200  -15.4000
            11  C1y C    18.2700  -16.0300
            12  C1y C    18.2700  -17.3600
            13  O7x O    19.3900  -17.9900
            14  C7x C    20.5100  -17.3600
            15  C1y C    23.8700  -14.0700
            16  C1y C    23.8700  -15.4000
            17  C1b C    24.9900  -13.4400
            18  C1b C    26.1100  -14.1400
            19  C5x C    21.6300  -11.4800
            20  C1y C    22.7500  -12.1800
            21  O5x O    21.6300  -10.2200
            22  C1b C    17.1500  -17.9900
            23  O1a O    23.8700  -17.9900
            24  C1y C    22.7500  -20.0900
            25  C1y C    22.7500  -21.3500
            26  C1y C    23.9400  -21.9800
            27  C1y C    25.0600  -21.3500
            28  C1y C    25.0600  -20.0900
            29  O2x O    23.9400  -19.3900
            30  O1a O    26.1800  -21.9800
            31  N1c N    23.9400  -23.3100
            32  C1a C    22.8200  -23.9400
            33  C1a C    25.0600  -23.9400
            34  C1a C    21.6300  -19.3900
            35  O1a O    21.6300  -21.9800
            36  O2a O    27.0900  -18.0600
            37  C1a C    23.8700  -11.4800
            38  C1a C    17.1500  -19.3200
            39  C1b C    17.0800  -15.4000
            40  O2a O    15.9600  -16.0300
            41  C1y C    14.8400  -15.4000
            42  C1y C    14.8400  -14.1400
            43  C1y C    13.7200  -13.4400
            44  C1y C    12.6000  -14.1400
            45  C1y C    12.6000  -15.4000
            46  O2x O    13.7200  -16.0300
            47  C1a C    11.4800  -16.1000
            48  O1a O    11.4800  -13.4400
            49  O2a O    13.7200  -12.1800
            50  C1a C    12.6000  -11.5500
            51  O2a O    15.9600  -13.4400
            52  C1a C    15.9600  -12.1800
            53  C1a C    18.2000  -13.4400
            54  N1y N    27.2300  -13.4400
            55  C1x C    28.3500  -14.1400
            56  C1y C    29.4700  -13.5100
            57  C1x C    29.4700  -12.1800
            58  C1y C    28.3500  -11.5500
            59  C1x C    27.2300  -12.1800
            60  C1a C    30.5900  -14.1400
            61  C1a C    28.3500  -10.2200
BOND        64
            1    14   9 2
            2    26  31 1 #Up
            3     1   2 2
            4    31  32 1
            5     2   3 1
            6    31  33 1
            7    14   6 1
            8    24  34 1 #Up
            9    15  16 1
            10   25  35 1 #Down
            11   18  17 1
            12   28  36 1 #Up
            13   16  36 1 #Down
            14   15  17 1 #Down
            15   20  37 1 #Down
            16    6   7 1
            17   22  38 1
            18    7   8 1
            19   11  39 1 #Up
            20    8   5 1 #Down
            21   39  40 1
            22    3  10 2
            23   41  40 1 #Down
            24   19  20 1
            25   19  21 2
            26    4  20 1
            27   12  22 1 #Down
            28    8  16 1
            29   41  42 1
            30   42  43 1
            31   43  44 1
            32   44  45 1
            33   45  46 1
            34   46  41 1
            35    7  23 1 #Down
            36   45  47 1 #Down
            37   15   4 1
            38   44  48 1 #Up
            39   19   1 1
            40   43  49 1 #Up
            41   49  50 1
            42   10  11 1
            43   42  51 1 #Up
            44   11  12 1
            45   51  52 1
            46   12  13 1
            47    3  53 1
            48   24  25 1
            49   18  54 1
            50   25  26 1
            51   26  27 1
            52   27  28 1
            53   28  29 1
            54   29  24 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  54 1
            61   13  14 1
            62   56  60 1 #Down
            63   27  30 1 #Down
            64   58  61 1 #Down


entry: D02493
name: --- - Tilmicosin phosphate (USAN) - TP
formula: C46H80N2O13. H3PO4
activity: Antibacterial [veterinary]
kcf:
ATOM        66
            1   O1c O    21.9800  -17.0100
            2   P1b P    23.3800  -17.0100
            3   O1c O    24.7800  -17.0100
            4   O1c O    23.3800  -18.4100
            5   O3b O    23.3800  -15.6100
            6   C2x C    12.7400  -10.6400
            7   C2x C    12.7400  -11.9700
            8   C2y C    11.5500  -12.6000
            9   C1x C    14.9800  -11.9700
            10  C1a C    13.8600  -13.9300
            11  C1x C    13.8600  -16.5200
            12  C1y C    14.9800  -15.8200
            13  C1y C    14.9800  -14.5600
            14  O7x O    12.7400  -14.5600
            15  C2x C    11.5500  -13.9300
            16  C1y C    10.5000  -14.5600
            17  C1y C    10.5000  -15.8900
            18  O7x O    11.6200  -16.5200
            19  C7x C    12.7400  -15.8900
            20  C1y C    16.1000  -12.6000
            21  C1y C    16.1000  -13.9300
            22  C1b C    17.2200  -11.9700
            23  C1b C    18.3400  -12.6700
            24  C5x C    13.8600  -10.0100
            25  C1y C    14.9800  -10.7100
            26  O5x O    13.8600   -8.7500
            27  C1b C     9.3800  -16.5200
            28  O1a O    16.1000  -16.5200
            29  C1y C    14.9800  -18.6200
            30  C1y C    14.9800  -19.8800
            31  C1y C    16.1700  -20.5100
            32  C1y C    17.2900  -19.8800
            33  C1y C    17.2900  -18.6200
            34  O2x O    16.1700  -17.9200
            35  O1a O    18.4100  -20.5100
            36  N1c N    16.1700  -21.8400
            37  C1a C    15.0500  -22.4700
            38  C1a C    17.2900  -22.4700
            39  C1a C    13.8600  -17.9200
            40  O1a O    13.8600  -20.5100
            41  O2a O    19.3200  -16.5900
            42  C1a C    16.1000  -10.0100
            43  C1a C     9.3800  -17.8500
            44  C1b C     9.3100  -13.9300
            45  O2a O     8.1900  -14.5600
            46  C1y C     7.0700  -13.9300
            47  C1y C     7.0700  -12.6700
            48  C1y C     5.9500  -11.9700
            49  C1y C     4.8300  -12.6700
            50  C1y C     4.8300  -13.9300
            51  O2x O     5.9500  -14.5600
            52  C1a C     3.7100  -14.6300
            53  O1a O     3.7100  -11.9700
            54  O2a O     5.9500  -10.7100
            55  C1a C     4.8300  -10.0800
            56  O2a O     8.1900  -11.9700
            57  C1a C     8.1900  -10.7100
            58  C1a C    10.4300  -11.9700
            59  N1y N    19.4600  -11.9700
            60  C1x C    20.5800  -12.6700
            61  C1y C    21.7000  -12.0400
            62  C1x C    21.7000  -10.7100
            63  C1y C    20.5800  -10.0800
            64  C1x C    19.4600  -10.7100
            65  C1a C    22.8200  -12.6700
            66  C1a C    20.5800   -8.7500
BOND        68
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5    19  14 2
            6    31  36 1 #Up
            7     6   7 2
            8    36  37 1
            9     7   8 1
            10   36  38 1
            11   19  11 1
            12   29  39 1 #Up
            13   20  21 1
            14   30  40 1 #Down
            15   23  22 1
            16   33  41 1 #Up
            17   21  41 1 #Down
            18   20  22 1 #Down
            19   25  42 1 #Down
            20   11  12 1
            21   27  43 1
            22   12  13 1
            23   16  44 1 #Up
            24   13  10 1 #Down
            25   44  45 1
            26    8  15 2
            27   46  45 1 #Down
            28   24  25 1
            29   24  26 2
            30    9  25 1
            31   17  27 1 #Down
            32   13  21 1
            33   46  47 1
            34   47  48 1
            35   48  49 1
            36   49  50 1
            37   50  51 1
            38   51  46 1
            39   12  28 1 #Down
            40   50  52 1 #Down
            41   20   9 1
            42   49  53 1 #Up
            43   24   6 1
            44   48  54 1 #Up
            45   54  55 1
            46   15  16 1
            47   47  56 1 #Up
            48   16  17 1
            49   56  57 1
            50   17  18 1
            51    8  58 1
            52   29  30 1
            53   23  59 1
            54   30  31 1
            55   31  32 1
            56   32  33 1
            57   33  34 1
            58   34  29 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  59 1
            65   18  19 1
            66   61  65 1 #Down
            67   32  35 1 #Down
            68   63  66 1 #Down


entry: D02494
name: --- - Miltefosine
formula: C21H46NO4P
remark: Therapeutic category: 6419
kcf:
ATOM        27
            1   C1b C    21.4554  -16.2261
            2   C1b C    20.1980  -16.9247
            3   C1b C    22.6430  -16.9247
            4   O2b O    19.0104  -16.2959
            5   C1b C    23.9004  -16.2261
            6   P1b P    17.8228  -16.9946
            7   C1b C    25.0880  -16.9247
            8   O2b O    16.6352  -16.2959
            9   O0  O    17.8228  -15.5974 #-
            10  O3b O    17.8228  -18.3917
            11  C1b C    26.2755  -16.1562
            12  C1b C    15.3778  -16.9946
            13  C1b C    27.5329  -16.8548
            14  C1b C    14.1902  -16.2959
            15  C1b C    28.7205  -16.1562
            16  N1d N    13.0026  -16.9946 #+
            17  C1b C    29.9780  -16.8548
            18  C1a C    13.0026  -15.5974
            19  C1a C    13.0033  -18.4617
            20  C1a C    11.6754  -17.3439
            21  C1b C    31.1656  -16.1562
            22  C1b C    32.3532  -16.8548
            23  C1b C    33.6106  -16.0864
            24  C1b C    34.7982  -16.7849
            25  C1b C    35.9857  -16.0864
            26  C1b C    37.2431  -16.7849
            27  C1a C    38.4307  -16.0864
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1


entry: D02495
name: --- - Valganciclovir
formula: C14H22N6O5
remark: Therapeutic category: 6250
kcf:
ATOM        25
            1   C8y C    28.4819  -18.4272
            2   C8y C    28.4762  -17.0352
            3   N4y N    27.1599  -18.8640
            4   N4x N    29.6933  -19.1261
            5   N5x N    27.1540  -16.6100
            6   C8y C    29.6933  -16.3362
            7   C8x C    26.3328  -17.7341
            8   C1b C    27.1423  -20.4830
            9   C8y C    30.8930  -18.4272
            10  N5x N    30.8930  -17.0352
            11  O5x O    29.6933  -14.9443
            12  O2a O    26.0242  -21.1936
            13  N1a N    32.0987  -19.1261
            14  C1c C    24.8243  -20.4888
            15  C1b C    24.8767  -19.0970
            16  C1b C    23.6654  -21.1412
            17  O1a O    23.7644  -18.3573
            18  O7a O    22.4831  -20.4015
            19  C7a C    21.2156  -21.0743
            20  C1c C    19.9324  -20.3154
            21  O7a O    21.2364  -22.4475
            22  C1c C    18.7544  -20.9777
            23  C1a C    17.5633  -20.2322
            24  C1a C    18.7746  -22.4471
            25  N1a N    19.9809  -18.9523
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 2
            19    9  10 2
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   22  24 1
            26   20  25 1 #Down


entry: D02496
name: --- - Methisazone (USAN) - Marboran
formula: C10H10N4OS
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        16
            1   C8y C    24.4811  -18.6926
            2   C8y C    24.4811  -20.0866
            3   C2y C    25.8055  -18.2744
            4   C8x C    23.2962  -17.9956
            5   N1y N    25.8055  -20.5746
            6   C8x C    23.2962  -20.7837
            7   C5x C    26.6419  -19.3896
            8   C8x C    22.0416  -18.6926
            9   C8x C    22.0416  -20.0866
            10  O5x O    28.0359  -19.3896
            11  N2b N    25.8055  -16.8804
            12  N1b N    27.0601  -16.2530
            13  C2c C    28.2450  -16.8804
            14  N1a N    29.4300  -16.2530
            15  S0  S    28.2450  -18.3441
            16  C1a C    26.2248  -21.9232
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     5   7 1
            10    8   9 1
            11    7  10 2
            12    3  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    5  16 1


entry: D02497
name: --- - Fosamprenavir
formula: C25H36N3O9PS
remark: Therapeutic category: 6250
kcf:
ATOM        39
            1   N1c N    29.2085  -16.3256
            2   C1b C    30.3996  -15.6250
            3   S4a S    27.6674  -15.6250
            4   C1c C    31.6608  -16.3256
            5   C8y C    26.1963  -16.3256
            6   C1c C    32.8519  -15.6250
            7   C1b C    32.8519  -14.2237
            8   N1b N    34.0430  -16.3256
            9   C8y C    31.6608  -13.5230
            10  C7a C    35.2341  -15.6250
            11  C8x C    30.3996  -14.2237
            12  C8x C    31.6608  -12.1217
            13  O7a O    36.4953  -16.3256
            14  O7a O    35.2341  -14.2237
            15  C8x C    29.2085  -13.5230
            16  C8x C    30.3996  -11.4211
            17  C1y C    37.6864  -15.6950
            18  C8x C    29.2085  -12.1217
            19  C8x C    26.1963  -17.7269
            20  C8x C    25.0052  -18.4276
            21  C8y C    23.8141  -17.7269
            22  C8x C    23.8141  -16.3256
            23  C8x C    25.0052  -15.6250
            24  N1a N    22.5529  -18.4976
            25  C1b C    29.2085  -18.3569
            26  O2b O    31.5907  -18.4269
            27  P1b P    32.8519  -19.1976
            28  O1c O    33.9729  -19.8282
            29  O3c O    28.6483  -14.6441
            30  O3c O    26.6865  -14.6441
            31  O1c O    32.1457  -20.4014
            32  O3b O    33.5622  -17.9867
            33  C1c C    27.9898  -19.0607
            34  C1a C    27.9898  -20.4607
            35  C1a C    26.7762  -18.3601
            36  C1x C    37.6864  -14.2950
            37  C1x C    39.0179  -16.1277
            38  C1x C    39.8408  -14.9950
            39  O2x O    39.0179  -13.8624
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   17  13 1 #Down
            17   15  18 2
            18   16  18 1
            19    5  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24    5  23 1
            25   21  24 1
            26    1  25 1
            27    4  26 1 #Down
            28   26  27 1
            29   27  28 1
            30    3  29 2
            31    3  30 2
            32   27  31 1
            33   27  32 2
            34   25  33 1
            35   33  34 1
            36   33  35 1
            37   17  36 1
            38   17  37 1
            39   37  38 1
            40   38  39 1
            41   36  39 1


entry: D02498
name: --- - Lopinavir/Ritonavir - Kaletra (TN)
formula: C37H48N6O5S2. C37H48N4O5
remark: Therapeutic category: 6250
comment:
Mixture of Lopinavir [DR:D01425] and Ritnavir [DR:D00427] Target of Lopinavir is HIV protease and CYP2D6 Target of Ritonavir is HIV protease and CYP3A4

kcf:
ATOM        96
            1   C8x C    18.7806  -14.6215
            2   C8x C    18.0866  -15.8327
            3   C8x C    16.6906  -15.8371
            4   C8x C    15.9887  -14.6305
            5   C8y C    16.6828  -13.4193
            6   C8x C    18.0787  -13.4148
            7   C1b C    15.9776  -12.2070
            8   C8y C    25.6672  -10.8045
            9   O2a O    24.4560  -10.1033
            10  C1b C    23.2448  -10.8045
            11  C5a C    22.0336  -10.1033
            12  N1b N    20.8224  -10.8045
            13  C1c C    19.6112  -10.1033
            14  C1c C    18.4000  -10.8045
            15  C1b C    17.1888  -10.1033
            16  C1c C    15.9776  -10.8045
            17  N1b N    14.7664  -10.1033
            18  C5a C    13.5553  -10.8045
            19  C1c C    12.3441  -10.1033
            20  N1y N    11.1329  -10.8045
            21  C8y C    26.8800  -10.1062
            22  C8x C    28.0912  -10.8074
            23  C8x C    28.0895  -12.2070
            24  C8x C    26.8766  -12.9053
            25  C8y C    25.6655  -12.2041
            26  C1a C    26.8817   -8.7038
            27  C1a C    24.4502  -12.9038
            28  O5a O    22.0336   -8.7009
            29  C1b C    19.6112   -8.7009
            30  C8y C    18.3968   -7.9997
            31  C8x C    17.1907   -8.7002
            32  C8x C    15.9763   -7.9990
            33  C8x C    15.9763   -6.5966
            34  C8x C    17.1907   -5.8954
            35  C8x C    18.4053   -6.5966
            36  O1a O    18.4048  -12.2034
            37  O5a O    13.5553  -12.2070
            38  C1c C    12.3441   -8.7009
            39  C1a C    11.1296   -7.9997
            40  C1a C    13.5587   -7.9997
            41  C1x C    11.1346  -12.2041
            42  C1x C     9.9234  -12.9053
            43  C1x C     8.7105  -12.2070
            44  N1x N     8.7088  -10.8074
            45  C5x C     9.9200  -10.1062
            46  O5x O     9.9185   -8.7038
            47  C1c C    16.0219  -23.0952
            48  C1b C    16.0291  -24.4958
            49  C1b C    17.2409  -22.3987
            50  N1b N    14.8101  -22.4059
            51  C8y C    17.0160  -25.4899
            52  C1c C    18.4526  -23.0881
            53  C5a C    13.5983  -23.1026
            54  C8x C    16.3050  -26.6943
            55  C8x C    18.4092  -25.4970
            56  C1c C    19.6572  -22.3916
            57  O1a O    18.4599  -24.4885
            58  C1c C    12.3867  -22.4132
            59  O5a O    13.5983  -24.5030
            60  C8x C    17.0015  -27.9060
            61  C8x C    19.1057  -26.7088
            62  C1b C    19.6572  -20.9838
            63  N1b N    20.8689  -23.0807
            64  N1b N    11.1677  -23.1098
            65  C1c C    12.3793  -21.0055
            66  C8x C    18.3947  -27.9133
            67  C8y C    18.4380  -20.2800
            68  C7a C    22.0878  -22.3842
            69  C5a C     9.9558  -22.4204
            70  C1a C    13.5983  -20.3016
            71  C1a C    11.1603  -20.3016
            72  C8x C    18.4380  -18.8796
            73  C8x C    17.2336  -20.9910
            74  O7a O    23.2997  -23.0736
            75  O7a O    22.0807  -20.9765
            76  N1c N     8.7514  -23.1171
            77  O5a O     9.9558  -21.0129
            78  C8x C    17.2264  -18.1831
            79  C8x C    16.0146  -20.2871
            80  C1b C    24.5115  -22.3771
            81  C1b C     7.5395  -22.4278
            82  C1a C     8.7514  -24.5175
            83  C8x C    16.0146  -18.8867
            84  C8y C    25.7231  -23.0662
            85  C8y C     6.3205  -23.1243
            86  C8x C    25.7160  -24.4668
            87  S2x S    27.0583  -22.6453
            88  N5x N     4.9709  -22.7615
            89  C8x C     6.3931  -24.5246
            90  N5x N    27.0438  -24.9021
            91  C8x C    27.8709  -23.7774
            92  C8y C     4.1946  -23.9369
            93  S2x S     5.0799  -25.0255
            94  C1c C     2.7943  -24.0024
            95  C1a C     2.0395  -22.8267
            96  C1a C     2.1556  -25.2576
BOND        102
            1    21  22 1
            2    22  23 2
            3    23  24 1
            4    24  25 2
            5    25   8 1
            6    12  13 1
            7    21  26 1
            8    25  27 1
            9    13  14 1
            10   11  28 2
            11    5   7 1
            12   13  29 1 #Down
            13   14  15 1
            14   29  30 1
            15    1   2 2
            16   15  16 1
            17    2   3 1
            18   16  17 1
            19    8   9 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26   14  36 1 #Up
            27   16   7 1 #Down
            28   17  18 1
            29    3   4 2
            30   18  37 2
            31   18  19 1
            32   19  38 1 #Up
            33    9  10 1
            34   38  39 1
            35   19  20 1
            36   38  40 1
            37    4   5 1
            38   10  11 1
            39    5   6 2
            40   11  12 1
            41    6   1 1
            42   20  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  20 1
            48    8  21 2
            49   45  46 2
            50   47  48 1 #Down
            51   47  49 1
            52   47  50 1
            53   48  51 1
            54   49  52 1
            55   50  53 1
            56   51  54 2
            57   51  55 1
            58   52  56 1
            59   52  57 1 #Up
            60   53  58 1
            61   53  59 2
            62   54  60 1
            63   55  61 2
            64   56  62 1 #Down
            65   56  63 1
            66   58  64 1
            67   58  65 1 #Up
            68   60  66 2
            69   62  67 1
            70   63  68 1
            71   64  69 1
            72   65  70 1
            73   65  71 1
            74   67  72 2
            75   67  73 1
            76   68  74 1
            77   68  75 2
            78   69  76 1
            79   69  77 2
            80   72  78 1
            81   73  79 2
            82   74  80 1
            83   76  81 1
            84   76  82 1
            85   78  83 2
            86   80  84 1
            87   81  85 1
            88   84  86 2
            89   84  87 1
            90   85  88 1
            91   85  89 2
            92   86  90 1
            93   87  91 1
            94   88  92 2
            95   89  93 1
            96   92  94 1
            97   94  95 1
            98   94  96 1
            99   61  66 1
            100  79  83 1
            101  90  91 2
            102  92  93 1


entry: D02500
name: --- - Imiquimod (JAN/USAN) - Aldara (TN)
formula: C14H16N4
activity: Immunomodulator
remark: Therapeutic category: 6250
kcf:
ATOM        18
            1   C8y C    24.0293  -16.9272
            2   C8y C    24.0236  -15.5377
            3   N4y N    22.7098  -17.3632
            4   C8y C    25.2386  -17.6247
            5   N5x N    22.7039  -15.1133
            6   C8y C    25.2386  -14.8400
            7   C8x C    21.8842  -16.2353
            8   C1b C    22.6922  -18.9793
            9   C8y C    26.4361  -16.9272
            10  N5x N    26.4361  -15.5377
            11  N1a N    25.2386  -13.4506
            12  C1c C    21.5761  -19.6886
            13  C1a C    20.4482  -18.9851
            14  C1a C    21.5819  -21.0799
            15  C8x C    25.2422  -18.9858
            16  C8x C    27.6759  -17.6394
            17  C8x C    27.6796  -19.0554
            18  C8x C    26.4964  -19.7428
BOND        20
            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     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12   12  13 1
            13    5   7 2
            14    9  10 2
            15   12  14 1
            16    4  15 1
            17    9  16 1
            18   16  17 2
            19   17  18 1
            20   18  15 2


entry: D02501
name: --- - Caspofungin acetate (USAN) - Cancidas (TN)
formula: C52H88N10O15. (C2H4O2)2
activity: Antifungal [beta-1,3-glucan synthesis inhibitor]
remark: Therapeutic category: 6179
kcf:
ATOM        85
            1   C6a C     7.0293   -7.0869
            2   O6a O     8.2147   -7.7714
            3   C1a C     5.8439   -7.7714
            4   O6a O     7.0293   -5.7181
            5   N1y N     9.1700  -14.0700
            6   C5x C    10.3600  -14.7700
            7   C1y C    11.6200  -14.0700
            8   C5x C    11.6200  -11.9000
            9   N1x N    12.8100  -14.7700
            10  C5x C    14.0000  -14.0700
            11  C1y C    14.0000  -11.9000
            12  N1x N    12.8100  -11.2000
            13  C1y C    15.2600  -14.7700
            14  C1x C    16.4500  -14.0700
            15  N1x N    16.4500  -11.9000
            16  C5x C    15.2600  -11.2000
            17  C1y C    17.6400  -14.7700
            18  C1y C    18.9000  -14.0700
            19  C5x C    18.9000  -11.9000
            20  C1y C    17.6400  -11.2000
            21  N1x N    20.0900  -14.7700
            22  C5x C    21.2800  -14.0700
            23  C1y C    21.2800  -11.9000
            24  N1y N    20.0900  -11.2000
            25  O5x O    15.2600   -9.8000
            26  C1c C    17.6400   -7.9100
            27  C1b C    18.8300   -7.2100
            28  C1b C    20.0200   -7.9100
            29  N1a N    21.2100   -7.2100
            30  O1a O    16.4500   -7.2100
            31  O5x O    18.9000  -13.3000
            32  C1y C    22.3300  -10.9900
            33  C1x C    21.7700   -9.6600
            34  C1x C    20.3700   -9.8000
            35  O1a O    23.7300  -11.2700
            36  C1c C    14.0000   -9.3100
            37  O1a O    15.1900   -8.6100
            38  C1c C    12.8100   -8.6100
            39  O1a O    11.6200   -9.3100
            40  C8y C    12.8100   -7.2100
            41  C8x C    14.0000   -6.5100
            42  C8x C    14.0000   -5.1100
            43  C8y C    12.8100   -4.4100
            44  C8x C    11.5500   -5.1100
            45  C8x C    11.5500   -6.5100
            46  O1a O    12.8100   -3.0100
            47  O5x O    22.4700  -14.7700
            48  O1a O    17.6400  -16.1700
            49  N1b N    18.9000  -16.6600
            50  C1b C    20.0900  -17.3600
            51  C1b C    21.2800  -16.6600
            52  N1a N    22.4700  -17.3600
            53  N1b N    15.2600  -19.9500
            54  O5x O    14.0000  -12.6700
            55  C5a C    16.4500  -20.6500
            56  C1b C    17.6400  -19.9500
            57  C1b C    18.8300  -20.6500
            58  C1c C    20.0200  -19.9500
            59  C1b C    21.2100  -20.6500
            60  O5a O    16.4500  -22.0500
            61  C1c C    22.4000  -19.9500
            62  C1a C    20.0200  -18.5500
            63  C1b C    23.5900  -20.6500
            64  C1a C    22.4000  -18.5500
            65  C1a C    24.7800  -19.9500
            66  O5x O    10.3600  -16.1700
            67  C1c C    11.6200  -16.8000
            68  C1a C    10.4300  -17.5000
            69  O1a O    12.8100  -17.5000
            70  O5x O    11.6200  -13.3000
            71  C1y C     9.1700  -11.9000
            72  C1x C     7.8385  -11.4674
            73  C1y C     7.0156  -13.0200
            74  C1x C     7.8385  -14.5026
            75  O1a O     5.6001  -13.0337
            76  C1b C    17.6400  -19.9500
            77  C1b C    18.8300  -20.6500
            78  C1b C    17.6400  -19.9500
            79  C1b C    18.8300  -20.6500
            80  C1b C    17.6400  -19.9500
            81  C1b C    18.8300  -20.6500
            82  C6a C     7.0293   -7.0869
            83  O6a O     8.2147   -7.7714
            84  C1a C     5.8439   -7.7714
            85  O6a O     7.0293   -5.7181
BOND        86
            1     5   6 1
            2     6   7 1
            3     7   9 1
            4     9  10 1
            5    11  12 1
            6     8  12 1
            7    10  13 1
            8    13  14 1
            9    15  16 1
            10   11  16 1
            11   14  17 1
            12   17  18 1
            13   19  20 1
            14   15  20 1
            15   18  21 1
            16   21  22 1
            17   22  23 1
            18   23  24 1
            19   19  24 1
            20   16  25 2
            21   20  26 1
            22   26  27 1
            23   27  28 1
            24   28  29 1
            25   26  30 1 #Down
            26   19  31 2
            27   23  32 1
            28   32  33 1
            29   33  34 1
            30   24  34 1
            31   32  35 1 #Down
            32   11  36 1
            33   36  37 1 #Up
            34   36  38 1
            35   38  39 1
            36   38  40 1 #Up
            37   40  41 2
            38   41  42 1
            39   42  43 2
            40   43  44 1
            41   44  45 2
            42   40  45 1
            43   43  46 1
            44   22  47 2
            45   17  48 1 #Down
            46   18  49 1 #Down
            47   49  50 1
            48   50  51 1
            49   51  52 1
            50   13  53 1 #Down
            51   10  54 2
            52   53  55 1
            53   58  59 1
            54   55  60 2
            55   59  61 1
            56   58  62 1
            57   61  63 1
            58   61  64 1
            59   63  65 1
            60    6  66 2
            61    7  67 1
            62   67  68 1
            63   67  69 1 #Down
            64    8  70 2
            65    5  71 1
            66   71  72 1
            67   72  73 1
            68   73  74 1
            69    5  74 1
            70   71   8 1
            71   73  75 1 #Down
            72   55  56 1
            73   56  57 1
            74   57  76 1
            75   76  77 1
            76   77  78 1
            77   78  79 1
            78   79  80 1
            79   80  81 1
            80   81  58 1
            81    1   2 1
            82    1   3 1
            83    1   4 2
            84   82  83 1
            85   82  84 1
            86   82  85 2


entry: D02502
name: --- - Ampicillin - cloxacillin - Viccillin S (TN)
remark: Therapeutic category: 6191 7290
comment:
Mixture of Ampicillin [DR:D00204] and Cloxacillin sodium [DR:D02231] (tablet, capsule) Mixture of Ampicillin sodium [DR:D02119] and Cloxacillin sodium [DR:D02231] (injection) penicillinase-resistant penicillin


entry: D02503
name: --- - Ticarcillin- clavulanate - Timentin (TN) - Augpenin (TN) - TIPC/CVA
formula: C15H15N2O5S2. C8H8NO4
remark: Therapeutic category: 6119
comment: Target of Clavulanate is beta-lactamase
kcf:
ATOM        39
            1   N1y N    16.2117  -20.1791
            2   C1y C    16.2117  -18.8262
            3   C1y C    17.5647  -20.5657
            4   C5x C    14.8587  -20.1791
            5   O2x O    17.5164  -18.3429
            6   C1x C    14.8587  -18.8262
            7   C2y C    18.3378  -19.4543
            8   O5x O    13.8923  -21.1456
            9   C5a C    18.0447  -21.9336
            10  O5a O    19.4696  -22.2018
            11  Z   OH   17.1087  -23.0230
            12  C2b C    19.7874  -19.4543
            13  C1b C    20.4904  -18.2365
            14  O1a O    21.9096  -18.2359
            15  C1y C    34.0955  -18.9231
            16  N1y N    34.0955  -20.3258
            17  C1y C    32.6928  -18.9231
            18  S2x S    35.4515  -18.5023
            19  C1y C    35.4515  -20.7466
            20  C5x C    32.6928  -20.3258
            21  N1b N    31.4771  -18.2217
            22  C1z C    36.2464  -19.6244
            23  C6a C    35.8723  -22.1026
            24  O5x O    31.7109  -21.3077
            25  C5a C    30.1212  -18.5958
            26  C1a C    37.2283  -18.6425
            27  C1a C    37.2283  -20.6063
            28  O6a O    34.9372  -23.1312
            29  O6a O    37.2283  -22.3831
            30  C1c C    29.1393  -17.6139
            31  O5a O    29.7471  -19.9517
            32  C8y C    27.7833  -17.9412
            33  C5a C    29.5133  -16.2579
            34  C8x C    27.3625  -19.2971
            35  C8x C    26.6144  -17.1463
            36  Z   OH   28.4847  -15.2759
            37  O5a O    30.8225  -15.8837
            38  C8x C    25.9598  -19.2971
            39  S2x S    25.4922  -17.9412
BOND        42
            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 2
            8     4   6 1
            9     5   7 1
            10    3   9 1 #Down
            11    9  10 2
            12    9  11 1
            13    7  12 2
            14   12  13 1
            15   13  14 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   18  22 1
            23   19  23 1 #Down
            24   20  24 2
            25   21  25 1
            26   22  26 1
            27   22  27 1
            28   23  28 1
            29   23  29 2
            30   25  30 1
            31   25  31 2
            32   30  32 1
            33   30  33 1
            34   32  34 1
            35   32  35 2
            36   33  36 1
            37   33  37 2
            38   34  38 2
            39   35  39 1
            40   17  20 1
            41   19  22 1
            42   38  39 1


entry: D02504
name: --- - Aspoxicillin (JP15) - Doyle (TN) - ASPC
formula: C21H27N5O7S. 3H2O
remark: Therapeutic category: 6131 7290
comment: semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        37
            1   O0  O    31.3984  -20.2108
            2   C1y C    21.9911  -19.4325
            3   C5x C    21.9911  -20.8300
            4   N1y N    23.3886  -20.8300
            5   C1y C    23.3886  -19.4325
            6   C1y C    24.7163  -21.2492
            7   C1z C    25.5547  -20.1313
            8   S2x S    24.7163  -19.0133
            9   C1a C    26.5329  -21.1095
            10  C1a C    26.5329  -19.1530
            11  C6a C    25.2054  -22.6467
            12  O6a O    26.6027  -22.6467
            13  O6a O    24.3669  -23.7646
            14  N1b N    20.8033  -18.7338
            15  C5a C    19.6155  -19.4325
            16  O5x O    20.8033  -21.5287
            17  O5a O    19.6155  -20.8300
            18  C1c C    18.3578  -18.7338
            19  C8y C    18.3578  -17.3363
            20  C8x C    19.6155  -16.6376
            21  C8x C    19.6155  -15.2401
            22  C8y C    18.3578  -14.5414
            23  C8x C    17.1700  -15.2401
            24  C8x C    17.1700  -16.6376
            25  N1b N    17.1700  -19.4325
            26  C5a C    15.9822  -18.7338
            27  C1c C    14.7245  -19.4325
            28  O5a O    15.9822  -17.3363
            29  C1b C    13.5219  -18.7115
            30  O1a O    18.3406  -13.1600
            31  N1a N    14.7014  -20.8600
            32  C5a C    12.2983  -19.3913
            33  N1b N    11.1131  -18.6804
            34  C1a C     9.8982  -19.3553
            35  O5a O    12.2751  -20.7893
            36  O0  O    31.3984  -20.2108
            37  O0  O    31.3984  -20.2108
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    7  10 1
            11    6  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    2  14 1 #Up
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   15  18 1
            19   18  19 1 #Down
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   25  26 1
            27   26  27 1
            28   18  25 1
            29   26  28 2
            30   27  29 1
            31   22  30 1
            32   27  31 1 #Down
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   32  35 2


entry: D02505
name: --- - Piperacillin-tazobactam combination - Zosyn (TN) - Tazocin (TN)
formula: C23H26N5O7S. C10H12N4O5S. Na
remark: Therapeutic category: 6139 7290
comment:
Mixture of Piperacillin sodium [DR:D00466] and Tazobactam [DR:D00660] Target of Piperacillin is penicillin binding protein Target of Tazobactam is beta-lactamase

kcf:
ATOM        57
            1   C1y C    13.8347  -20.3124
            2   C5x C    13.8347  -21.7118
            3   N1y N    15.2341  -21.7118
            4   C1y C    15.2341  -20.3124
            5   C1y C    16.5637  -22.1316
            6   C1z C    17.4032  -21.0122
            7   S2x S    16.5637  -19.8927
            8   C1a C    18.3828  -21.9917
            9   C1a C    18.3828  -20.0325
            10  C6a C    17.0534  -23.5309
            11  O0  O    18.4527  -23.5309 #-
            12  O6a O    16.2138  -24.6504
            13  N1b N    12.6453  -19.6128
            14  C5a C    11.4559  -20.3124
            15  O5x O    12.6453  -22.4115
            16  O5a O    11.4559  -21.7118
            17  C1c C    10.1965  -19.6128
            18  C8y C    10.1965  -18.2133
            19  C8x C    11.4559  -17.5137
            20  C8x C    11.4559  -16.1143
            21  C8x C    10.1965  -15.4145
            22  C8x C     9.0069  -16.1143
            23  C8x C     9.0069  -17.5137
            24  N1b N     9.0069  -20.3124
            25  C5a C     7.8175  -19.6128
            26  O5a O     7.8175  -18.2133
            27  N1y N     6.5724  -20.3245
            28  C5x C     5.3574  -19.6230
            29  C5x C     4.1423  -20.3245
            30  N1y N     4.1423  -21.7275
            31  C1x C     5.3574  -22.4290
            32  C1x C     6.5724  -21.7275
            33  C1b C     2.9252  -22.4301
            34  C1a C     1.7449  -21.7486
            35  O5x O     2.9441  -19.6328
            36  O5x O     5.3572  -18.2419
            37  Z   Na   20.0064  -23.5033 #+
            38  C1x C    21.9422  -20.1909
            39  C5x C    21.9422  -21.5882
            40  N1y N    23.3397  -21.5882
            41  C1y C    23.3397  -20.1909
            42  C1y C    24.6685  -22.0200
            43  C1z C    25.4898  -20.8896
            44  S2x S    24.6685  -19.7591
            45  C1a C    26.4777  -21.8776
            46  C1b C    26.4777  -19.9016
            47  C6a C    25.0964  -23.3371
            48  O6a O    26.4938  -23.3371
            49  O6a O    24.2727  -24.4710
            50  O3c O    24.3076  -18.4122
            51  O3c O    25.6546  -18.7731
            52  N4y N    27.8742  -19.9016
            53  C8x C    28.7046  -21.0445
            54  C8x C    30.0481  -20.6080
            55  N5x N    30.0482  -19.1954
            56  N5x N    28.7047  -18.7588
            57  O5x O    20.7298  -22.2882
BOND        61
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Up
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   38  41 1
            44   40  42 1
            45   42  43 1
            46   43  44 1
            47   41  44 1
            48   43  45 1 #Down
            49   43  46 1
            50   42  47 1 #Down
            51   47  48 1
            52   47  49 2
            53   44  50 2
            54   44  51 2
            55   46  52 1
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   52  56 1
            61   39  57 2


entry: D02506
name: --- - Phenoxymethylpenicillin benzathine (JAN) - Penicillin V benzathine tetrahydrate
formula: (C16H18N2O5S)2. C16H20N2. 4H2O
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
kcf:
ATOM        70
            1   C8x C    26.2715  -17.3655
            2   C8x C    26.2715  -15.9644
            3   C8x C    27.4878  -15.2640
            4   C8x C    28.6969  -15.9644
            5   C8y C    28.6969  -17.3655
            6   C8x C    27.4878  -18.0661
            7   C1b C    29.9015  -18.0661
            8   N1b N    31.1115  -17.3727
            9   C1b C    32.3214  -18.0732
            10  C1b C    33.5315  -17.3796
            11  N1b N    34.7415  -18.0802
            12  C1b C    35.9516  -17.3868
            13  C8y C    37.1616  -18.0873
            14  C8x C    38.3733  -17.3897
            15  C8x C    39.5833  -18.0902
            16  C8x C    39.5816  -19.4884
            17  C8x C    38.3699  -20.1860
            18  C8x C    37.1597  -19.4855
            19  N1y N    19.9284  -20.8651
            20  C1y C    19.9284  -19.4538
            21  C1y C    21.2682  -21.2879
            22  C5x C    18.5233  -20.8651
            23  C1y C    18.5233  -19.4538
            24  S2x S    21.2624  -19.0251
            25  C1z C    22.0900  -20.1565
            26  C6a C    21.7089  -22.6335
            27  O5x O    17.5289  -21.8536
            28  N1b N    17.5289  -18.4655
            29  C1a C    23.0724  -21.0259
            30  C1a C    23.1439  -19.2515
            31  O6a O    23.0842  -22.9193
            32  C5a C    16.1713  -18.8346
            33  C1b C    15.1829  -17.8402
            34  O5a O    15.8139  -20.1862
            35  O2a O    13.8253  -18.2035
            36  C8y C    12.8367  -17.2091
            37  C8x C    13.2058  -15.8574
            38  C8x C    11.4852  -17.5723
            39  C8x C    12.2116  -14.8630
            40  C8x C    10.4907  -16.5837
            41  C8x C    10.8599  -15.2262
            42  O6a O    20.7699  -23.6834
            43  O0  O    32.4800  -21.9800
            44  N1y N    19.9284  -20.8651
            45  C1y C    19.9284  -19.4538
            46  C1y C    18.5233  -19.4538
            47  N1b N    17.5289  -18.4655
            48  C5a C    16.1713  -18.8346
            49  C1b C    15.1829  -17.8402
            50  O2a O    13.8253  -18.2035
            51  C8y C    12.8367  -17.2091
            52  C8x C    13.2058  -15.8574
            53  C8x C    12.2116  -14.8630
            54  C8x C    10.8599  -15.2262
            55  C8x C    10.4907  -16.5837
            56  C8x C    11.4852  -17.5723
            57  O5a O    15.8139  -20.1862
            58  C5x C    18.5233  -20.8651
            59  O5x O    17.5289  -21.8536
            60  S2x S    21.2624  -19.0251
            61  C1z C    22.0900  -20.1565
            62  C1y C    21.2682  -21.2879
            63  C6a C    21.7089  -22.6335
            64  O6a O    23.0842  -22.9193
            65  O6a O    20.7699  -23.6834
            66  C1a C    23.0724  -21.0259
            67  C1a C    23.1439  -19.2515
            68  O0  O    32.4800  -21.9800
            69  O0  O    32.4800  -21.9800
            70  O0  O    32.4800  -21.9800
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  13 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
            23   20  23 1
            24   20  24 1
            25   21  25 1
            26   21  26 1 #Down
            27   22  27 2
            28   23  28 1 #Up
            29   25  29 1
            30   25  30 1
            31   26  31 2
            32   28  32 1
            33   32  33 1
            34   32  34 2
            35   33  35 1
            36   35  36 1
            37   36  37 2
            38   36  38 1
            39   37  39 1
            40   38  40 2
            41   39  41 2
            42   22  23 1
            43   24  25 1
            44   40  41 1
            45   26  42 1
            46   44  45 1
            47   44  62 1
            48   44  58 1
            49   45  46 1
            50   45  60 1
            51   62  61 1
            52   62  63 1 #Down
            53   58  59 2
            54   46  47 1 #Up
            55   61  66 1
            56   61  67 1
            57   63  64 2
            58   47  48 1
            59   48  49 1
            60   48  57 2
            61   49  50 1
            62   50  51 1
            63   51  52 2
            64   51  56 1
            65   52  53 1
            66   56  55 2
            67   53  54 2
            68   58  46 1
            69   60  61 1
            70   55  54 1
            71   63  65 1


entry: D02507
name: --- - Nihydrazone
formula: C7H7N3O4
activity: Antiprotozoal agent
kcf:
ATOM        14
            1   C8y C    19.3626  -16.0295
            2   O2x O    20.7674  -16.0295
            3   C8x C    18.9253  -14.6888
            4   N2b N    18.5348  -17.1721 #+
            5   C8y C    21.2105  -14.6888
            6   C8x C    20.0621  -13.8612
            7   O3a O    17.1358  -17.0264
            8   O0  O    19.1119  -18.4602 #-
            9   C2b C    22.3355  -13.9486
            10  N2b N    23.5478  -14.6714
            11  N1b N    24.7662  -14.0186
            12  C5a C    25.9495  -14.7529
            13  C1a C    27.1794  -14.0943
            14  O5a O    25.9728  -16.1462
BOND        14
            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     4   8 1
            8     5   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    5   6 2


entry: D02508
name: --- - Pivampicillin hydrochloride (USAN) - PVPC
formula: C22H29N3O6S. HCl
activity: Antibacterial
remark: Therapeutic category: 6131
comment: semisynthetic penicillin: moderate spectrum penicillin
kcf:
ATOM        33
            1   C1y C     9.0068  -15.1485
            2   C5x C     9.0068  -16.5531
            3   N1y N    10.4114  -16.5531
            4   C1y C    10.4114  -15.1485
            5   C1y C    11.7457  -16.9744
            6   C1z C    12.5883  -15.8507
            7   S2x S    11.7457  -14.7271
            8   C1a C    13.5717  -16.8340
            9   C1a C    13.5717  -14.8675
            10  C7a C    12.2373  -18.3087
            11  O7a O    13.6418  -18.3087
            12  O7a O    11.3944  -19.4323
            13  N1b N     7.8129  -14.4462
            14  C5a C     6.6190  -15.1485
            15  O5x O     7.8129  -17.2553
            16  O5a O     6.6190  -16.5531
            17  C1c C     5.3998  -14.4511
            18  C8y C     4.2076  -15.1462
            19  N1a N     5.3998  -13.0501
            20  C8x C     2.9942  -14.4457
            21  C8x C     1.7809  -15.1462
            22  C8x C     1.7809  -16.5472
            23  C8x C     2.9942  -17.2477
            24  C8x C     4.2076  -16.5472
            25  C1b C    14.3596  -19.5517
            26  O7a O    15.7528  -19.5514
            27  C7a C    16.4605  -18.3250
            28  O7a O    15.7661  -17.1229
            29  C1d C    17.8499  -18.3248
            30  C1a C    19.2499  -18.3248
            31  C1a C    17.8498  -16.9400
            32  C1a C    17.8500  -19.7400
            33  X   Cl   18.1333  -14.9826
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   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1


entry: D02509
name: --- - Panipenem-betamipron - Carbenin (TN) - PAPM/BP
formula: C15H21N3O4S. C10H11NO3
remark: Therapeutic category: 6139 7290
comment:
Mixture of Panipenem [DR:D01048] and Betamipron [DR:D01331] Target of Panipenem is penicillin binding protein

kcf:
ATOM        37
            1   N1y N    21.5220  -16.5522
            2   C1y C    21.5220  -15.0783
            3   C2y C    22.8557  -16.9032
            4   C5x C    20.1181  -16.4879
            5   C1y C    20.1181  -15.0783
            6   C1x C    22.8498  -14.6513
            7   C2y C    23.6745  -15.7743
            8   C6a C    23.2944  -18.2369
            9   O5x O    19.1061  -17.4766
            10  C1c C    18.8956  -14.3763
            11  S2a S    25.0784  -15.7743
            12  O6a O    24.6632  -18.5235
            13  O6a O    22.3585  -19.2781
            14  C1a C    17.6789  -15.0723
            15  O1a O    18.8839  -12.9665
            16  C1y C    26.2776  -16.4762
            17  C1x C    27.4475  -15.7217
            18  C1x C    26.6402  -17.8216
            19  N1y N    28.5238  -16.5933
            20  C1x C    28.0266  -17.8218
            21  C2c C    29.7287  -15.8854
            22  C1a C    30.9460  -16.5758
            23  N2a N    29.7180  -14.4859
            24  C8x C    19.0708  -23.3621
            25  C8x C    19.0708  -24.7646
            26  C8x C    20.2883  -25.4658
            27  C8x C    21.4987  -24.7646
            28  C8y C    21.4987  -23.3621
            29  C8x C    20.2883  -22.6608
            30  C5a C    22.7045  -22.6678
            31  N1b N    23.9157  -23.3690
            32  C1b C    25.1270  -22.6749
            33  C1b C    26.3382  -23.3762
            34  C6a C    27.5495  -22.6821
            35  O6a O    28.7606  -23.3833
            36  O5a O    22.7062  -21.2653
            37  O6a O    27.5525  -21.2796
BOND        39
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12   10  14 1
            13   10  15 1 #Up
            14   16  11 1 #Down
            15   16  17 1
            16   16  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20    4   5 1
            21    6   7 1
            22   19  20 1
            23   21  22 1
            24    1   2 1
            25   21  23 2
            26   28  30 1
            27   24  25 2
            28   30  31 1
            29   25  26 1
            30   31  32 1
            31   26  27 2
            32   32  33 1
            33   27  28 1
            34   33  34 1
            35   28  29 2
            36   34  35 1
            37   29  24 1
            38   30  36 2
            39   34  37 2


entry: D02510
name: --- - Furaltadone - Altafur (TN)
formula: C13H16N4O6
activity: Anti-infective [urinary]
kcf:
ATOM        23
            1   C7x C    11.2131  -10.2235
            2   N1y N    11.2131  -11.6337
            3   N2b N     9.9919  -12.3388
            4   C2b C     8.7877  -11.6434
            5   C8y C     7.5916  -12.3339
            6   O2x O     6.4788  -11.5064
            7   C8y C     5.3525  -12.3123
            8   C8x C     5.7709  -13.6326
            9   C8x C     7.1559  -13.6426
            10  N2b N     4.1313  -11.6072 #+
            11  O0  O     2.9099  -12.3123 #-
            12  O3a O     4.1318  -10.2238
            13  C1x C    12.5543  -12.0695
            14  C1y C    13.3832  -10.9286
            15  O7x O    12.5543   -9.7877
            16  C1b C    14.7700  -10.9285
            17  N1y N    15.4736   -9.7097
            18  C1x C    16.8699   -9.7096
            19  C1x C    17.5698   -8.4972
            20  O2x O    16.8698   -7.2848
            21  C1x C    15.4736   -7.2848
            22  C1x C    14.7736   -8.4972
            23  O7x O    10.0703   -9.3931
BOND        25
            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   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25    1  23 2


entry: D02511
name: --- - Furalazine
formula: C9H7N5O3
kcf:
ATOM        17
            1   C8x C    21.0000  -10.0800
            2   C8y C    21.0000  -11.4800
            3   N5x N    22.2124  -12.1800
            4   N5x N    23.4249  -11.4800
            5   C8y C    23.4249  -10.0800
            6   N5x N    22.2124   -9.3800
            7   N1a N    24.6560   -9.3690
            8   C2b C    19.7876  -12.1800
            9   C2b C    18.5921  -11.4896
            10  C8y C    17.4047  -12.1751
            11  O2x O    16.2999  -11.3536
            12  C8y C    15.1818  -12.1537
            13  C8x C    15.5972  -13.4644
            14  C8x C    16.9721  -13.4743
            15  N2b N    13.9694  -11.4537 #+
            16  O0  O    12.7569  -12.1537 #-
            17  O3a O    13.9699  -10.0803
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2


entry: D02512
name: --- - Dihydrostreptomycin sulfate (USP)
formula: (C21H41N7O12)2. 3H2SO4
activity: Antibacterial
remark: Therapeutic category: 6161
comment: Component of Azimycin [Veterinary] (TN)
kcf:
ATOM        95
            1   O1d O    37.4296  -15.7380
            2   S4a S    38.8112  -15.7380
            3   O3c O    38.8112  -17.1197
            4   O1d O    40.1930  -15.7380
            5   O3c O    38.8112  -14.3563
            6   C1y C    25.0600  -18.2700
            7   C1y C    25.0600  -19.6700
            8   C1y C    26.3200  -20.3700
            9   C1y C    27.5100  -19.6700
            10  O2x O    27.5100  -18.2700
            11  C1y C    26.3200  -17.5700
            12  O2a O    26.3200  -16.2400
            13  N1b N    23.8700  -17.5700
            14  O1a O    26.3200  -21.7700
            15  C1b C    28.9800  -20.3700
            16  O1a O    23.8700  -20.3700
            17  C1y C    28.7000  -14.0700
            18  C1y C    28.7000  -15.4700
            19  C1y C    29.9600  -16.1700
            20  C1y C    31.1500  -15.4700
            21  C1y C    31.1500  -14.0700
            22  C1y C    29.9600  -13.3700
            23  O1a O    32.3400  -13.3700
            24  O2a O    27.2300  -13.3700
            25  O1a O    29.9600  -17.5700
            26  N1b N    29.9600  -12.0400
            27  O1a O    27.5800  -16.1700
            28  N1b N    32.3400  -16.1700
            29  C1y C    25.4800  -15.1200
            30  C1y C    25.9000  -13.7900
            31  O2x O    24.7800  -12.9500
            32  C1y C    23.6600  -13.7900
            33  C1z C    24.0800  -15.1200
            34  C1a C    22.4000  -13.3700
            35  C1b C    23.3100  -16.2400
            36  C2c C    31.1500  -11.3400
            37  N2a N    31.1500   -9.9400
            38  N1a N    32.3400  -12.0400
            39  C1a C    22.7500  -18.2700
            40  O1a O    30.2400  -19.6700
            41  C2c C    32.3400  -17.8500
            42  N1a N    31.1500  -18.5500
            43  N2a N    33.5300  -18.5500
            44  O1a O    21.9100  -16.1000
            45  O1a O    24.0800  -16.5200
            46  O1d O    37.4296  -15.7380
            47  S4a S    38.8112  -15.7380
            48  O3c O    38.8112  -17.1197
            49  O1d O    40.1930  -15.7380
            50  O3c O    38.8112  -14.3563
            51  O1d O    37.4296  -15.7380
            52  S4a S    38.8112  -15.7380
            53  O3c O    38.8112  -17.1197
            54  O1d O    40.1930  -15.7380
            55  O3c O    38.8112  -14.3563
            56  C1y C    25.0600  -18.2700
            57  C1y C    25.0600  -19.6700
            58  C1y C    26.3200  -20.3700
            59  C1y C    27.5100  -19.6700
            60  C1b C    28.9800  -20.3700
            61  O1a O    30.2400  -19.6700
            62  O2x O    27.5100  -18.2700
            63  C1y C    26.3200  -17.5700
            64  O2a O    26.3200  -16.2400
            65  C1y C    25.4800  -15.1200
            66  C1y C    25.9000  -13.7900
            67  O2x O    24.7800  -12.9500
            68  C1y C    23.6600  -13.7900
            69  C1z C    24.0800  -15.1200
            70  C1b C    23.3100  -16.2400
            71  O1a O    21.9100  -16.1000
            72  O1a O    24.0800  -16.5200
            73  C1a C    22.4000  -13.3700
            74  O2a O    27.2300  -13.3700
            75  C1y C    28.7000  -14.0700
            76  C1y C    28.7000  -15.4700
            77  O1a O    27.5800  -16.1700
            78  C1y C    29.9600  -16.1700
            79  C1y C    31.1500  -15.4700
            80  N1b N    32.3400  -16.1700
            81  C2c C    32.3400  -17.8500
            82  N1a N    31.1500  -18.5500
            83  N2a N    33.5300  -18.5500
            84  C1y C    31.1500  -14.0700
            85  C1y C    29.9600  -13.3700
            86  N1b N    29.9600  -12.0400
            87  C2c C    31.1500  -11.3400
            88  N2a N    31.1500   -9.9400
            89  N1a N    32.3400  -12.0400
            90  O1a O    32.3400  -13.3700
            91  O1a O    29.9600  -17.5700
            92  O1a O    26.3200  -21.7700
            93  O1a O    23.8700  -20.3700
            94  N1b N    23.8700  -17.5700
            95  C1a C    22.7500  -18.2700
BOND        96
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
            5    46  47 1
            6    47  48 2
            7    47  49 1
            8    47  50 2
            9    51  52 1
            10   52  53 2
            11   52  54 1
            12   52  55 2
            13    6   7 1
            14   18  27 1 #Down
            15    9  15 1 #Up
            16   20  28 1 #Down
            17    7   8 1
            18    7  16 1 #Up
            19    8   9 1
            20    9  10 1
            21   10  11 1
            22   29  30 1
            23   30  31 1
            24   31  32 1
            25   32  33 1
            26   33  29 1
            27   29  12 1 #Down
            28   11   6 1
            29   32  34 1 #Down
            30   33  35 1 #Up
            31   30  24 1 #Up
            32   11  12 1 #Down
            33   26  36 1
            34   17  18 1
            35   36  37 2
            36   18  19 1
            37   36  38 1
            38   19  20 1
            39   13  39 1
            40   20  21 1
            41   15  40 1
            42   21  22 1
            43   28  41 1
            44   22  17 1
            45   41  42 1
            46   41  43 2
            47   21  23 1 #Up
            48   35  44 1
            49    6  13 1 #Down
            50   33  45 1
            51   17  24 1 #Up
            52   19  25 1 #Up
            53    8  14 1 #Down
            54   22  26 1 #Down
            55   56  57 1
            56   76  77 1 #Down
            57   59  60 1 #Up
            58   79  80 1 #Down
            59   57  58 1
            60   57  93 1 #Up
            61   58  59 1
            62   59  62 1
            63   62  63 1
            64   65  66 1
            65   66  67 1
            66   67  68 1
            67   68  69 1
            68   69  65 1
            69   65  64 1 #Down
            70   63  56 1
            71   68  73 1 #Down
            72   69  70 1 #Up
            73   66  74 1 #Up
            74   63  64 1 #Down
            75   86  87 1
            76   75  76 1
            77   87  88 2
            78   76  78 1
            79   87  89 1
            80   78  79 1
            81   94  95 1
            82   79  84 1
            83   60  61 1
            84   84  85 1
            85   80  81 1
            86   85  75 1
            87   81  82 1
            88   81  83 2
            89   84  90 1 #Up
            90   70  71 1
            91   56  94 1 #Down
            92   69  72 1
            93   75  74 1 #Up
            94   78  91 1 #Up
            95   58  92 1 #Down
            96   85  86 1 #Down


entry: D02513
name: --- - Nifurpirinol (USAN) - Furanace (TN)
formula: C12H10N2O4
activity: Antibacterial
kcf:
ATOM        18
            1   C8x C    28.8099  -14.5500
            2   C8y C    28.8393  -15.9358
            3   C8x C    27.7085  -13.8249
            4   N5x N    27.6216  -16.5912
            5   C8x C    26.4910  -14.4744
            6   C8y C    26.4501  -15.8547
            7   C2b C    25.2381  -16.5100
            8   C2b C    24.0262  -15.7850
            9   C8y C    22.8954  -16.5272
            10  O2x O    22.4547  -17.8726
            11  C8x C    21.7471  -15.6980
            12  C8y C    21.0514  -17.8726
            13  C8x C    20.6107  -16.5272
            14  N2b N    20.2221  -19.0150 #+
            15  O3a O    18.8246  -18.8643
            16  O0  O    20.7961  -20.2966 #-
            17  C1b C    30.0544  -16.6865
            18  O1a O    31.2840  -16.0248
BOND        19
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16    5   6 2
            17   12  13 2
            18    2  17 1
            19   17  18 1


entry: D02514
name: --- - Nifuradene (USAN)
formula: C8H8N4O4
activity: Antibacterial
remark: Therapeutic category: 6290
kcf:
ATOM        16
            1   C8y C    24.2165  -16.6252
            2   O2x O    23.7743  -17.9696
            3   C2b C    25.3456  -15.8802
            4   C8x C    23.0699  -15.7930
            5   C8y C    22.3658  -17.9696
            6   N2b N    26.5619  -16.6078
            7   C8x C    21.9292  -16.6252
            8   N2b N    21.5277  -19.1102 #+
            9   N1y N    27.7840  -15.9501
            10  O3a O    20.1252  -18.9647
            11  O0  O    22.1155  -20.4080 #-
            12  C5x C    27.9703  -14.5825
            13  C1x C    29.0352  -16.5553
            14  N1x N    29.3321  -14.3439
            15  O5x O    26.9518  -13.6048
            16  C1x C    29.9896  -15.5602
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    5   7 2
            17   14  16 1


entry: D02515
name: --- - Nifuroxime (NF)
formula: C5H4N2O4
remark: Therapeutic category: 6290
kcf:
ATOM        11
            1   C8y C    24.6794  -17.7021
            2   O2x O    24.2405  -19.0366
            3   C2b C    25.8002  -16.9627
            4   C8x C    23.5414  -16.8761
            5   C8y C    22.8425  -19.0366
            6   C8x C    22.4091  -17.7021
            7   N2b N    22.0106  -20.1688 #+
            8   O3a O    20.6185  -20.0244
            9   O0  O    22.5940  -21.4570 #-
            10  N2b N    27.2287  -16.9653
            11  O1b O    27.9246  -18.1760
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9     5   6 2
            10    3  10 2
            11   10  11 1


entry: D02516
name: --- - Sulfamoxole (USAN)
formula: C11H13N3O3S
activity: Antibacterial
remark: Therapeutic category: 6212
kcf:
ATOM        18
            1   C8y C    24.4469  -17.4199
            2   S4a S    25.6615  -16.7076
            3   C8x C    24.4526  -18.8215
            4   C8x C    23.2321  -16.7191
            5   N1b N    26.8703  -17.4083
            6   O3c O    24.6571  -15.7148
            7   O3c O    26.6484  -15.7148
            8   C8x C    23.2380  -19.5223
            9   C8x C    22.0177  -17.4258
            10  C8y C    28.0792  -16.7018
            11  C8y C    22.0233  -18.8274
            12  O2x O    29.2879  -17.4026
            13  N5x N    28.3769  -15.3409
            14  N1a N    20.7970  -19.5164
            15  C8y C    30.3274  -16.4680
            16  C8y C    29.7551  -15.3350
            17  C1a C    31.7290  -16.4622
            18  C1a C    30.4538  -13.9784
BOND        19
            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   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2
            19   16  18 1


entry: D02517
name: --- - Sulfameter (USAN) - Sulfamethoxypyrimidine - Sulla (TN)
formula: C11H12N4O3S
activity: Antibacterial
remark: Therapeutic category: 6213
kcf:
ATOM        19
            1   C8y C    23.7949  -17.0801
            2   S4a S    25.0063  -16.3768
            3   C8x C    23.7949  -18.4805
            4   C8x C    22.5894  -16.3768
            5   N1b N    26.2234  -17.0801
            6   C8x C    22.5894  -19.1776
            7   C8x C    21.3779  -17.0801
            8   C8y C    21.3779  -18.4805
            9   N1a N    20.1608  -19.1776
            10  O3c O    24.0306  -15.4116
            11  O3c O    25.9940  -15.4116
            12  C8y C    27.4281  -16.3849
            13  N5x N    28.6715  -17.1026
            14  C8x C    29.8811  -16.4041
            15  C8y C    29.8810  -15.0073
            16  C8x C    28.6376  -14.2896
            17  N5x N    27.4280  -14.9881
            18  O2a O    31.0983  -14.3043
            19  C1a C    32.3064  -15.0015
BOND        20
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1


entry: D02518
name: --- - Dihydroxymethylfuratrizine - Panfuran-S (TN)
formula: C11H11N5O5
remark: Therapeutic category: 6290
kcf:
ATOM        21
            1   C8y C    26.6095  -13.9804
            2   N5x N    26.5688  -15.3718
            3   N5x N    25.4335  -13.2525
            4   C8x C    25.3462  -16.0298
            5   N5x N    24.1408  -13.9046
            6   C8y C    24.1701  -15.2903
            7   C2b C    22.9532  -15.9483
            8   C2b C    21.7364  -15.2204
            9   C8y C    20.6011  -15.9656
            10  O2x O    20.1586  -17.3164
            11  C8x C    19.4482  -15.1331
            12  C8y C    18.7497  -17.3164
            13  C8x C    18.3072  -15.9656
            14  N2b N    17.9170  -18.4633 #+
            15  O3a O    16.5139  -18.3120
            16  O0  O    18.4934  -19.7501 #-
            17  N1c N    27.8268  -13.3255
            18  C1b C    29.0296  -14.0695
            19  C1b C    27.8693  -11.9000
            20  O1a O    29.0948  -11.2403
            21  O1a O    30.2782  -13.3981
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16    5   6 1
            17   12  13 2
            18    1  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   18  21 1


entry: D02519
name: --- - Sulfacytine (USAN) - Renoquid (TN)
formula: C12H14N4O3S
activity: Antibacterial
remark: Therapeutic category: 6213
kcf:
ATOM        20
            1   C8y C    23.8082  -17.0900
            2   S4a S    25.0205  -16.3862
            3   C8x C    23.8082  -18.4913
            4   C8x C    22.6019  -16.3862
            5   N1b N    26.2384  -17.0900
            6   C8x C    22.6019  -19.1889
            7   C8x C    21.3896  -17.0900
            8   C8y C    21.3896  -18.4913
            9   N1a N    20.1717  -19.1889
            10  O3c O    24.0441  -15.4203
            11  O3c O    26.0088  -15.4203
            12  C8y C    27.4439  -16.3943
            13  N5x N    28.6881  -17.1125
            14  C8y C    29.8985  -16.4135
            15  N4y N    29.8984  -15.0158
            16  C8x C    28.6542  -14.2976
            17  C8x C    27.4438  -14.9965
            18  O5x O    31.1079  -17.1116
            19  C1b C    31.1303  -14.3048
            20  C1a C    32.3122  -14.9873
BOND        21
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 2
            20   15  19 1
            21   19  20 1


entry: D02520
name: --- - Glucosulfone - Glucosulfone sodium - Protomin (TN)
formula: C24H34N2O18S3. 2Na
remark: Therapeutic category: 6231
kcf:
ATOM        49
            1   S4a S    31.2859  -15.1086
            2   C8y C    32.4720  -15.8760
            3   C8y C    30.0998  -15.8063
            4   O3c O    30.3091  -14.1318
            5   O3c O    32.2627  -14.1318
            6   C8x C    33.7279  -15.1086
            7   C8x C    32.4720  -17.2715
            8   C8x C    28.8439  -15.1086
            9   C8x C    30.0998  -17.2715
            10  C8x C    34.9140  -15.8063
            11  C8x C    33.7279  -17.9692
            12  C8x C    27.6578  -15.8063
            13  C8x C    28.8439  -17.9692
            14  C8y C    34.9140  -17.2715
            15  C8y C    27.6578  -17.2715
            16  N1b N    36.1001  -17.9692
            17  N1b N    26.4717  -17.9692
            18  C1c C    25.2158  -17.2715
            19  C1c C    37.3560  -17.2715
            20  C1c C    24.0297  -17.9692
            21  S4a S    25.2158  -15.8760
            22  O0  O    25.2158  -14.4806 #-
            23  C1c C    22.8155  -17.2813
            24  C1c C    21.6380  -17.9742
            25  C1c C    20.4365  -17.2934
            26  C1b C    19.2692  -17.9800
            27  O1a O    18.0627  -17.2963
            28  O1a O    24.0410  -19.3646
            29  O1a O    22.8039  -15.8766
            30  O1a O    21.6494  -19.3646
            31  O1a O    20.4246  -15.8768
            32  C1c C    38.5643  -17.9692
            33  C1c C    39.7728  -17.2715
            34  C1c C    40.9813  -17.9692
            35  C1c C    42.1897  -17.2715
            36  C1b C    43.3982  -17.9692
            37  O1a O    44.6067  -17.2715
            38  S4a S    37.3675  -15.8760
            39  O1a O    38.5643  -19.3644
            40  O1a O    39.7728  -15.8762
            41  O1a O    40.9813  -19.3646
            42  O1a O    42.1897  -15.8761
            43  O0  O    37.3560  -14.4806 #-
            44  O3c O    23.8001  -15.8758
            45  O3c O    26.5999  -15.8761
            46  O3c O    38.7799  -15.8758
            47  O3c O    35.9801  -15.8761
            48  Z   Na   24.9200  -13.3000 #+
            49  Z   Na   37.0300  -13.5100 #+
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
            19   18  17 1
            20   19  16 1
            21   18  20 1
            22   18  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   20  28 1 #Down
            30   23  29 1 #Down
            31   24  30 1 #Down
            32   25  31 1 #Up
            33   19  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   19  38 1
            40   32  39 1 #Up
            41   33  40 1 #Up
            42   34  41 1 #Up
            43   35  42 1 #Down
            44   38  43 1
            45   21  44 2
            46   21  45 2
            47   38  46 2
            48   38  47 2


entry: D02521
name: --- - Sulfoxone sodium - Diasone (TN)
formula: C14H14N2O6S3. 2Na
remark: Therapeutic category: 6231
kcf:
ATOM        27
            1   S4a S    26.6688  -15.1449
            2   C8y C    27.8848  -15.8581
            3   C8y C    25.4587  -15.8522
            4   O3c O    25.6633  -14.1510
            5   O3c O    27.6627  -14.1510
            6   C8x C    29.1008  -15.1508
            7   C8x C    27.8848  -17.2612
            8   C8x C    24.2428  -15.1449
            9   C8x C    25.4587  -17.2553
            10  C8x C    30.3051  -15.8522
            11  C8x C    29.1008  -17.9568
            12  C8x C    23.0209  -15.8522
            13  C8x C    24.2428  -17.9568
            14  C8y C    30.3168  -17.2612
            15  C8y C    23.0209  -17.2553
            16  N1b N    31.5212  -17.9685
            17  N1b N    21.8108  -17.9568
            18  C1b C    20.6089  -17.2658
            19  S4a S    19.4092  -17.9616
            20  O3c O    18.2160  -17.2756
            21  O0  O    19.4117  -19.3741 #-
            22  C1b C    32.7362  -17.2789
            23  S4a S    33.9209  -17.9747
            24  O3c O    35.1292  -17.2889
            25  O0  O    33.9805  -19.3743 #-
            26  Z   Na   16.8385  -19.3041 #+
            27  Z   Na   35.7268  -19.3041 #+
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1


entry: D02522
name: --- - Thiazolsulfone - Promizole (TN)
formula: C9H9N3O2S2
remark: Therapeutic category: 6231
kcf:
ATOM        16
            1   C8y C    23.7069  -17.6785
            2   S4a S    24.9215  -16.9734
            3   C8x C    23.7069  -19.0826
            4   C8x C    22.4983  -16.9734
            5   C8y C    26.1418  -17.6785
            6   C8x C    22.4983  -19.7815
            7   C8x C    21.2836  -17.6785
            8   C8y C    21.2836  -19.0826
            9   N1a N    20.0633  -19.7815
            10  O3c O    23.9432  -16.0056
            11  O3c O    25.9118  -16.0056
            12  C8x C    26.2882  -19.0770
            13  N5x N    27.6635  -19.3699
            14  C8y C    28.3670  -18.1524
            15  S2x S    27.4266  -17.1071
            16  N1a N    29.7386  -18.1491
BOND        17
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17   14  16 1


entry: D02523
name: --- - Erythromycin acistrate (USAN) - Erasis (TN) - EA
formula: C37H67NO13. C18H36O2
activity: Antibacterial
remark: Therapeutic category: 6141
kcf:
ATOM        71
            1   C1y C     8.2603   -8.1365
            2   C1z C     8.2603   -6.7733
            3   C1y C     7.0762   -8.8124
            4   O2a O    10.2415   -8.8528
            5   C1x C     7.0762   -6.0917
            6   O1a O     9.2884   -5.7856
            7   C1a C     9.5426   -7.2064
            8   C1y C     7.0762  -10.1756
            9   C1a C     6.1055   -7.7907
            10  C1y C    11.8193   -8.1380
            11  C1y C     7.0762   -4.7227
            12  O2a O     7.8156  -11.5330
            13  C1y C     5.9036  -10.8573
            14  C1y C    12.9874   -8.8292
            15  O2x O    11.8313   -6.7753
            16  C5x C     5.9036   -4.0468
            17  C1a C     8.2603   -4.0468
            18  C1y C     9.3316  -11.9509
            19  C7x C     4.7195  -10.1756
            20  C1a C     5.9036  -12.2203
            21  C1y C    14.2429   -8.1676
            22  O1a O    12.9783  -10.1969
            23  C1y C    13.0217   -6.1110
            24  C1y C     4.7195   -4.7227
            25  O5x O     5.9036   -2.6836
            26  C1x C     9.3316  -13.3084
            27  O2x O    10.5158  -11.2694
            28  O7x O     4.7195   -8.8124
            29  O7x O     3.6624  -11.1229
            30  C1x C    14.1873   -6.8100
            31  N1c N    15.3458   -8.8560
            32  C1a C    13.0414   -4.7505
            33  C1y C     4.7195   -6.0917
            34  C1a C     3.5412   -4.0468
            35  C1z C    10.5158  -13.9958
            36  C1y C    11.6882  -11.9509
            37  C1y C     3.5412   -8.1365
            38  C1z C     3.5412   -6.7733
            39  O1a O     5.9036   -6.7733
            40  C1y C    11.6882  -13.3084
            41  O2a O    10.5158  -15.3186
            42  C1a C    11.9598  -14.9778
            43  C1a C    12.8724  -11.2752
            44  C1b C     2.3627   -8.8124
            45  C1a C     2.2935   -7.3392
            46  O1a O     2.2935   -6.0860
            47  O1a O    12.8724  -13.9958
            48  C1a C    11.6132  -16.2775
            49  C1a C     2.3977   -9.9329
            50  C1a C    16.5921   -8.1485
            51  C1a C    15.3364  -10.2177
            52  O6a O    16.0337  -14.2093
            53  C6a C    17.0932  -13.5976
            54  C1b C    18.3363  -14.2093
            55  C1b C    19.5181  -13.5976
            56  C1a C    21.2505  -14.2093
            57  O6a O    17.0932  -12.3743
            58  C1b C    18.3363  -14.2093
            59  C1b C    19.5181  -13.5976
            60  C1b C    18.3363  -14.2093
            61  C1b C    19.5181  -13.5976
            62  C1b C    18.3363  -14.2093
            63  C1b C    19.5181  -13.5976
            64  C1b C    18.3363  -14.2093
            65  C1b C    19.5181  -13.5976
            66  C1b C    18.3363  -14.2093
            67  C1b C    19.5181  -13.5976
            68  C1b C    18.3363  -14.2093
            69  C1b C    19.5181  -13.5976
            70  C1b C    18.3363  -14.2093
            71  C1b C    19.5181  -13.5976
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
            54   52  53 1
            55   53  57 2
            56   53  54 1
            57   54  55 1
            58   55  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  56 1


entry: D02524
name: --- - Erythromycin gluceptate (USP) - Erythromycin glucoheptonate - Ilotycin gluceptate (TN)
formula: C37H67NO13. C7H14O8
activity: Antibacterial
remark: Therapeutic category: 6141
kcf:
ATOM        66
            1   C1c C    38.2570  -15.0307
            2   C1c C    39.5103  -15.7270
            3   C1c C    37.0734  -15.7270
            4   O1a O    38.2570  -13.6382
            5   C1c C    40.6938  -15.0307
            6   O1a O    39.4406  -17.1195
            7   C1c C    35.8201  -15.0307
            8   O1a O    37.0734  -17.1195
            9   C6a C    41.8775  -15.7270
            10  O1a O    40.6938  -13.6382
            11  C1b C    34.6365  -15.7270
            12  O1a O    35.8201  -13.6382
            13  O6a O    41.8775  -17.1195
            14  O6a O    43.0611  -15.0307
            15  O1a O    33.4528  -15.1004
            16  C1y C    25.9003  -10.5165
            17  C1z C    25.9003   -9.1533
            18  C1y C    24.7162  -11.1924
            19  O2a O    27.8815  -11.2328
            20  C1x C    24.7162   -8.4717
            21  O1a O    26.9284   -8.1656
            22  C1a C    27.1826   -9.5864
            23  C1y C    24.7162  -12.5556
            24  C1a C    23.7455  -10.1707
            25  C1y C    29.4593  -10.5180
            26  C1y C    24.7162   -7.1027
            27  O2a O    25.4556  -13.9130
            28  C1y C    23.5436  -13.2373
            29  C1y C    30.6274  -11.2092
            30  O2x O    29.4713   -9.1553
            31  C5x C    23.5436   -6.4268
            32  C1a C    25.9003   -6.4268
            33  C1y C    26.9716  -14.3309
            34  C7x C    22.3595  -12.5556
            35  C1a C    23.5436  -14.6003
            36  C1y C    31.8129  -10.5476
            37  O1a O    30.6183  -12.5769
            38  C1y C    30.6617   -8.4910
            39  C1y C    22.3595   -7.1027
            40  O5x O    23.5436   -5.0636
            41  C1x C    26.9716  -15.6884
            42  O2x O    28.1558  -13.6494
            43  O7x O    22.3595  -11.1924
            44  O7x O    21.3024  -13.5029
            45  C1x C    31.8273   -9.1900
            46  N1c N    32.9858  -11.2360
            47  C1a C    30.6814   -7.1305
            48  C1y C    22.3595   -8.4717
            49  C1a C    21.1812   -6.4268
            50  C1z C    28.1558  -16.3758
            51  C1y C    29.3282  -14.3309
            52  C1y C    21.1812  -10.5165
            53  C1z C    21.1812   -9.1533
            54  O1a O    23.5436   -9.1533
            55  C1y C    29.3282  -15.6884
            56  O2a O    28.1558  -17.6986
            57  C1a C    29.5998  -17.3578
            58  C1a C    30.5124  -13.6552
            59  C1b C    20.0027  -11.1924
            60  C1a C    19.9335   -9.7192
            61  O1a O    19.9335   -8.4660
            62  O1a O    30.5124  -16.3758
            63  C1a C    29.2532  -18.6575
            64  C1a C    20.0377  -12.3129
            65  C1a C    34.2321  -10.5285
            66  C1a C    32.9764  -12.5977
BOND        67
            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   16  17 1
            16   16  18 1
            17   16  19 1 #Down
            18   17  20 1
            19   17  21 1 #Up
            20   17  22 1 #Down
            21   18  23 1
            22   18  24 1 #Down
            23   25  19 1 #Down
            24   20  26 1
            25   23  27 1 #Down
            26   23  28 1
            27   25  29 1
            28   25  30 1
            29   26  31 1
            30   26  32 1 #Down
            31   33  27 1 #Down
            32   28  34 1
            33   28  35 1 #Up
            34   29  36 1
            35   29  37 1 #Up
            36   30  38 1
            37   31  39 1
            38   31  40 2
            39   33  41 1
            40   33  42 1
            41   34  43 1
            42   34  44 2
            43   36  45 1
            44   36  46 1 #Down
            45   38  47 1 #Down
            46   39  48 1
            47   39  49 1 #Up
            48   41  50 1
            49   42  51 1
            50   43  52 1
            51   48  53 1
            52   48  54 1 #Up
            53   50  55 1
            54   50  56 1 #Down
            55   50  57 1
            56   51  58 1 #Up
            57   52  59 1 #Down
            58   53  60 1 #Down
            59   53  61 1 #Up
            60   55  62 1 #Down
            61   56  63 1
            62   59  64 1
            63   38  45 1
            64   51  55 1
            65   52  53 1
            66   46  65 1
            67   46  66 1


entry: D02525
name: --- - Erythromycin propionate (USAN)
formula: C40H71NO14
activity: Antibacterial
remark: Therapeutic category: 6141
kcf:
ATOM        55
            1   C1y C    27.5803  -10.5165
            2   C1z C    27.5803   -9.1533
            3   C1y C    26.3962  -11.1924
            4   O2a O    30.1215  -11.5828
            5   C1x C    26.3962   -8.4717
            6   O1a O    28.6084   -8.1656
            7   C1a C    28.8626   -9.5864
            8   C1y C    26.3962  -12.5556
            9   C1a C    25.4255  -10.1707
            10  C1y C    31.3493   -8.8380
            11  C1y C    26.3962   -7.1027
            12  O2a O    27.1356  -13.9130
            13  C1y C    25.2236  -13.2373
            14  C1y C    32.5174   -9.5292
            15  O2x O    31.3613   -7.4753
            16  C5x C    25.2236   -6.4268
            17  C1a C    27.5803   -6.4268
            18  C1y C    28.6516  -14.3309
            19  C7x C    24.0395  -12.5556
            20  C1a C    25.2236  -14.6003
            21  C1y C    33.7729   -8.8676
            22  O7a O    32.5783  -11.7369
            23  C1y C    32.5517   -6.8110
            24  C1y C    24.0395   -7.1027
            25  O5x O    25.2236   -5.0636
            26  C1x C    28.6516  -15.6884
            27  O2x O    29.8358  -13.6494
            28  O7x O    24.0395  -11.1924
            29  O7x O    22.9824  -13.5029
            30  C1x C    33.7173   -7.5100
            31  N1c N    34.8758   -9.5560
            32  C1a C    32.5714   -5.4505
            33  C1y C    24.0395   -8.4717
            34  C1a C    22.8612   -6.4268
            35  C1z C    29.8358  -16.3758
            36  C1y C    31.0082  -14.3309
            37  C1y C    22.8612  -10.5165
            38  C1z C    22.8612   -9.1533
            39  O1a O    25.2236   -9.1533
            40  C1y C    31.0082  -15.6884
            41  O2a O    29.8358  -17.6986
            42  C1a C    31.2798  -17.3578
            43  C1a C    32.1924  -13.6552
            44  C1b C    21.6827  -11.1924
            45  C1a C    21.6135   -9.7192
            46  O1a O    21.6135   -8.4660
            47  O1a O    32.1924  -16.3758
            48  C1a C    30.9332  -18.6575
            49  C1a C    21.7177  -12.3129
            50  C1a C    36.1221   -8.8485
            51  C7a C    33.7745  -12.4386
            52  O7a O    33.7745  -13.8386
            53  C1b C    34.9542  -11.7630
            54  C1a C    36.1447  -12.4561
            55  C1a C    34.8758  -10.9560
BOND        57
            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


entry: D02526
name: --- - Guanofuracin - Guanofuracin (TN)
formula: C6H7N5O3. HCl
remark: Therapeutic category: 6290
kcf:
ATOM        15
            1   X   Cl   38.1389  -16.4209
            2   C8y C    29.3042  -15.9118
            3   C2b C    30.5069  -15.2175
            4   N2b N    31.7096  -15.9118
            5   N1b N    32.9123  -15.2175
            6   C2c C    34.1149  -15.9118
            7   N1a N    35.3177  -15.2175
            8   N2a N    34.1149  -17.3005
            9   O2x O    28.1675  -15.1139
            10  C8y C    27.0574  -15.9484
            11  C8x C    27.5081  -17.2621
            12  C8x C    28.8966  -17.3095
            13  N2b N    25.8548  -15.2541 #+
            14  O0  O    24.5132  -16.0873 #-
            15  O3a O    25.8543  -13.8983
BOND        14
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     2   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11    2  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2


entry: D02527
name: --- - Aminopterin sodium
formula: C19H18N8O5. 2Na
remark: Therapeutic category: 4229
kcf:
ATOM        34
            1   C8y C    10.7800   -5.9500
            2   N5x N    10.7800   -7.3500
            3   C8y C    11.9924   -8.0500
            4   C8y C    13.2049   -7.3500
            5   C8y C    13.2049   -5.9500
            6   N5x N    11.9924   -5.2500
            7   N5x N    14.4173   -8.0500
            8   C8y C    15.6297   -7.3500
            9   C8x C    15.6297   -5.9500
            10  N5x N    14.4173   -5.2500
            11  N1a N     9.5676   -5.2500
            12  N1a N    11.9924   -9.4498
            13  C1b C    16.8273   -8.0415
            14  N1b N    18.0156   -7.3555
            15  C8y C    19.2064   -8.0431
            16  C8x C    19.2064   -9.4498
            17  C8x C    20.4188  -10.1498
            18  C8y C    21.6312   -9.4498
            19  C8x C    21.6312   -8.0432
            20  C8x C    20.4188   -7.3431
            21  C5a C    22.8428  -10.1493
            22  N1b N    24.0377   -9.4593
            23  O5a O    22.8429  -11.5498
            24  C1c C    25.2254  -10.1449
            25  C1b C    26.4165   -9.4570
            26  C1b C    27.6060  -10.1438
            27  C6a C    25.2255  -11.5498
            28  O0  O    26.4189  -12.2388 #-
            29  O6a O    23.9940  -12.2611
            30  C6a C    28.7961   -9.4565
            31  O0  O    29.9862  -10.1435 #-
            32  O6a O    28.7962   -8.0502
            33  Z   Na   28.1400  -12.3200 #+
            34  Z   Na   31.9200  -10.1500 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   26  30 1
            33   30  31 1
            34   30  32 2


entry: D02528
name: --- - Furylfuramide - AF-2 (TN)
formula: C11H8N2O5
kcf:
ATOM        18
            1   C8y C    32.2969  -16.8280
            2   C2c C    31.0742  -17.5340
            3   C2b C    29.8685  -16.8377
            4   C8y C    28.6709  -17.5291
            5   O2x O    27.5568  -16.7006
            6   C8y C    26.4291  -17.5075
            7   C8x C    26.8480  -18.8294
            8   C8x C    28.2347  -18.8394
            9   N2b N    25.2064  -16.8015 #+
            10  O0  O    23.9835  -17.5075 #-
            11  O3a O    25.2069  -15.4164
            12  C5a C    31.0743  -18.9000
            13  N1a N    32.2911  -19.6024
            14  O5a O    29.8662  -19.5976
            15  O2x O    32.2969  -15.4280
            16  C8x C    33.6284  -17.2606
            17  C8x C    34.4513  -16.1280
            18  C8x C    33.6284  -14.9954
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15    1  15 1
            16    1  16 2
            17   16  17 1
            18   17  18 2
            19   15  18 1


entry: D02529
name: --- - Panazon (TN)
formula: C14H12N6O6. HCl
kcf:
ATOM        27
            1   C2b C    23.5195  -16.6740
            2   C2b C    22.3061  -15.9482
            3   C8y C    21.1739  -16.6913
            4   O2x O    20.7327  -18.0383
            5   C8x C    20.0242  -15.8611
            6   C8y C    19.3277  -18.0383
            7   C8x C    18.8864  -16.6913
            8   N2b N    18.4973  -19.1821 #+
            9   O3a O    17.0981  -19.0312
            10  O0  O    19.0721  -20.4653 #-
            11  C2c C    24.7324  -15.9600
            12  C2b C    25.9449  -16.6600
            13  C2b C    27.1573  -15.9600
            14  C8y C    28.3697  -16.6600
            15  N2b N    24.7265  -14.5601
            16  C8x C    28.5158  -18.0501
            17  C8x C    29.8831  -18.3408
            18  C8y C    30.5820  -17.1303
            19  O2x O    29.6467  -16.0915
            20  N2b N    31.9800  -16.9133 #+
            21  O3a O    32.8192  -18.1380
            22  O0  O    32.5413  -15.7231 #-
            23  N1b N    25.9000  -13.8600
            24  C2c C    25.9000  -12.4600
            25  N1a N    27.1124  -11.7600
            26  N2a N    24.6876  -11.7600
            27  X   Cl   32.9700  -11.9000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    6   7 2
            11    1  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   11  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 1
            21   18  20 1
            22   20  21 2
            23   20  22 1
            24   15  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2


entry: D02530
name: --- - Colistin sulfate - fradiomycin sulfate - Colimy foam (TN)
formula: C55H95N16O13R. C22H41N5O13(R1)(R2). 3H2SO4. xH2SO4
remark: Therapeutic category: 2639
comment:
Fradiomycin sulfate B (R1=H, R2=CH2NH2), Fradiomycin sulfate C (R1=CH2NH2, R2=H); Mixture of Colistin sulfate [DR:D02138] and Fradiomycin sulfate [DR:D01618]

kcf:
ATOM        147
            1   N1x N    35.7993  -20.3679
            2   C1y C    34.6859  -14.3923
            3   C5x C    35.8495  -13.7127
            4   O5x O    35.8417  -12.3614
            5   N1x N    33.5106  -13.7188
            6   C1y C    41.6453  -19.7763
            7   N1x N    39.3072  -19.7637
            8   C1y C    38.1341  -20.4330
            9   C5x C    36.9725  -19.7510
            10  O5x O    36.9679  -18.6261
            11  C5x C    40.4760  -20.4390
            12  O5x O    40.4723  -21.7974
            13  N1x N    41.6369  -18.4183
            14  C5x C    42.7402  -17.7318
            15  O5x O    43.9150  -18.4036
            16  C1y C    42.7596  -14.6537
            17  N1x N    37.0241  -14.3851
            18  C1y C    38.1986  -13.6987
            19  C5x C    39.3659  -14.3780
            20  O5x O    39.3307  -15.7291
            21  N1x N    40.5333  -13.6916
            22  C1b C    43.8805  -13.9016
            23  C1c C    45.0955  -14.4978
            24  C1a C    46.2234  -13.7456
            25  C1b C    38.1956  -12.3474
            26  C8y C    39.3646  -11.6656
            27  C8x C    40.5295  -12.3451
            28  C8x C    41.6986  -11.6634
            29  C8x C    41.6955  -10.3120
            30  C8x C    40.5233   -9.6355
            31  C8x C    39.3543  -10.3174
            32  C1b C    42.8233  -20.4480
            33  C1b C    38.1256  -22.2114
            34  C1b C    36.9507  -22.8761
            35  C1b C    34.6899  -16.0936
            36  C1b C    35.8625  -16.6994
            37  N1a N    37.0453  -16.1575
            38  C1y C    34.6507  -19.6407
            39  C1c C    34.7071  -18.1500
            40  C5x C    33.4530  -20.2704
            41  N1x N    32.2414  -19.5501
            42  O5x O    33.4739  -21.6275
            43  C1x C    32.2974  -18.1999
            44  C1a C    35.9050  -17.5201
            45  O1a O    33.5655  -17.4297
            46  C1x C    31.2190  -17.4726
            47  C5x C    31.9515  -13.7129
            48  O5x O    31.3481  -12.5392
            49  C1y C    31.2672  -14.9513
            50  N1b N    30.0625  -14.2364
            51  C5a C    28.8952  -14.9157
            52  C1c C    27.7277  -14.2364
            53  O5a O    28.8952  -16.2669
            54  N1b N    26.5562  -14.9142
            55  C5a C    25.3865  -14.2336
            56  C1b C    27.7294  -12.8851
            57  C1b C    28.9011  -12.2146
            58  N1a N    28.9026  -10.8562
            59  O5a O    25.3880  -12.8822
            60  C1c C    24.2149  -14.9113
            61  N1b N    23.0380  -14.2305
            62  C1c C    24.2132  -16.4731
            63  O1a O    25.3831  -17.1538
            64  C1a C    23.0346  -17.1509
            65  C5a C    21.8664  -14.9084
            66  C1c C    20.6966  -14.2348
            67  O5a O    21.8647  -16.2596
            68  N1b N    19.5249  -14.9055
            69  C5a C    18.3552  -14.2319
            70  C1b C    17.1836  -14.9025
            71  C1b C    20.6983  -12.8764
            72  C1b C    21.8698  -12.2057
            73  N1a N    21.8715  -10.8473
            74  O5a O    18.3569  -12.8735
            75  C1b C    16.0067  -14.2290
            76  C1b C    14.8352  -14.8997
            77  C1b C    13.6653  -14.2261
            78  C1c C    12.4939  -14.8966
            79  C1b C    11.3239  -14.2232
            80  C1a C    12.4922  -16.2481
            81  R   R    10.1524  -14.8937
            82  C1a C    45.0955  -15.9021
            83  N1a N    35.7565  -22.1748
            84  C1b C    44.0497  -19.7353
            85  N1a N    45.2512  -20.4246
            86  S4a S    37.5596  -25.8573
            87  O1d O    36.1533  -25.8573
            88  O1d O    38.9660  -25.8573
            89  O3c O    37.6241  -24.4449
            90  O3c O    37.6241  -27.2635
            91  C1y C    22.3894  -20.2559
            92  C1y C    22.3894  -21.5956
            93  O2a O    20.3533  -19.2906
            94  C1y C    23.5244  -19.6064
            95  O2a O    21.5820  -23.4327
            96  C1y C    23.5244  -22.2625
            97  C1y C    18.3759  -20.2968
            98  C1x C    24.6827  -20.2559
            99  N1a N    23.5244  -18.2842
            100 C1y C    20.2539  -24.9772
            101 C1y C    24.6827  -21.5956
            102 O1a O    23.5244  -23.5906
            103 O2x O    17.2175  -19.6299
            104 C1y C    18.3759  -21.6248
            105 C1y C    19.8621  -26.2174
            106 O2x O    19.1717  -24.1874
            107 N1a N    25.8294  -22.2508
            108 C1y C    16.0767  -20.2968
            109 C1y C    17.2175  -22.3035
            110 N1a N    19.5110  -22.2860
            111 C1y C    18.5399  -26.2174
            112 O1a O    20.6459  -27.2822
            113 C1y C    18.1185  -24.9596
            114 C1y C    16.0767  -21.6248
            115 C1b C    14.9300  -19.6299
            116 O1a O    17.2117  -23.6198
            117 O2a O    17.7207  -27.5046
            118 C1b C    16.8606  -24.5618
            119 O1a O    14.9300  -22.2860
            120 N1a N    14.9300  -18.3134
            121 C1y C    16.2931  -28.1422
            122 O1a O    15.8895  -25.4510
            123 O2x O    15.1406  -27.4869
            124 C1y C    16.2931  -29.4528
            125 C1z C    13.9998  -28.1422
            126 C1y C    15.1406  -30.1256
            127 N1a N    17.4339  -30.1256
            128 C1y C    13.9998  -29.4528
            129 O1a O    15.1406  -31.4361
            130 O1a O    12.8707  -30.1256
            131 Z   R#   13.9859  -26.8195
            132 Z   R#   12.5598  -27.4770
            133 S4a S    25.7886  -27.7468
            134 O1d O    24.3903  -27.7468
            135 O1d O    27.1868  -27.7468
            136 O3c O    25.7827  -26.3427
            137 O3c O    25.7827  -29.1452
            138 S4a S    25.7886  -27.7468
            139 O1d O    24.3903  -27.7468
            140 O1d O    27.1868  -27.7468
            141 O3c O    25.7827  -26.3427
            142 O3c O    25.7827  -29.1452
            143 S4a S    25.7886  -27.7468
            144 O1d O    24.3903  -27.7468
            145 O1d O    27.1868  -27.7468
            146 O3c O    25.7827  -26.3427
            147 O3c O    25.7827  -29.1452
BOND        147
            1     6  13 1
            2    39  44 1
            3    39  45 1 #Down
            4    43  46 1
            5    49  46 1 #Down
            6    18  25 1 #Down
            7     5  47 1
            8    13  14 1
            9    47  48 2
            10   25  26 1
            11   47  49 1
            12    2   5 1
            13   49  50 1
            14   14  15 2
            15   50  51 1
            16    7   8 1
            17   51  52 1
            18    8   9 1
            19   51  53 2
            20    9  10 2
            21   52  54 1
            22   26  27 2
            23   54  55 1
            24   27  28 1
            25   52  56 1 #Up
            26   28  29 2
            27   56  57 1
            28   29  30 1
            29   57  58 1
            30   30  31 2
            31   55  59 2
            32   31  26 1
            33   55  60 1
            34   60  61 1
            35    6  32 1 #Up
            36   60  62 1 #Down
            37    7  11 1
            38   62  63 1 #Down
            39   62  64 1
            40    3   4 2
            41   61  65 1
            42   65  66 1
            43   18  19 1
            44   65  67 2
            45    8  33 1 #Up
            46   66  68 1
            47   19  20 2
            48   68  69 1
            49   33  34 1
            50   69  70 1
            51   19  21 1
            52   66  71 1 #Up
            53   71  72 1
            54   17   3 1
            55   72  73 1
            56    1   9 1
            57   69  74 2
            58   17  18 1
            59   70  75 1
            60    2  35 1 #Down
            61   75  76 1
            62   21  16 1
            63   76  77 1
            64   35  36 1
            65   77  78 1
            66   14  16 1
            67   78  79 1
            68   36  37 1
            69   78  80 1
            70   11  12 2
            71   79  81 1
            72    1  38 1
            73   16  22 1 #Up
            74   38  39 1 #Down
            75   11   6 1
            76   38  40 1
            77   22  23 1
            78   40  41 1
            79    3   2 1
            80   40  42 2
            81   23  24 1
            82   41  43 1
            83   23  82 1
            84   34  83 1
            85   32  84 1
            86   84  85 1
            87   86  87 1
            88   86  88 1
            89   86  89 2
            90   86  90 2
            91  106 113 1
            92  108 114 1
            93  108 115 1 #Up
            94  109 116 1 #Up
            95  111 117 1 #Down
            96  113 118 1 #Up
            97  114 119 1 #Down
            98  115 120 1
            99  121 117 1 #Down
            100 118 122 1
            101 121 123 1
            102 121 124 1
            103 123 125 1
            104 124 126 1
            105 124 127 1 #Down
            106 125 128 1
            107 126 129 1 #Up
            108 128 130 1 #Down
            109  98 101 1
            110 109 114 1
            111 111 113 1
            112 126 128 1
            113  91  92 1
            114  91  93 1 #Down
            115  91  94 1
            116  92  95 1 #Up
            117  92  96 1
            118  97  93 1 #Down
            119 125 131 1 #Up
            120 125 132 1 #Down
            121  94  98 1
            122  94  99 1 #Up
            123 100  95 1 #Up
            124  96 101 1
            125  96 102 1 #Down
            126  97 103 1
            127  97 104 1
            128 100 105 1
            129 100 106 1
            130 101 107 1 #Up
            131 103 108 1
            132 104 109 1
            133 104 110 1 #Down
            134 105 111 1
            135 105 112 1 #Down
            136 133 134 1
            137 133 135 1
            138 133 136 2
            139 133 137 2
            140 138 139 1
            141 138 140 1
            142 138 141 2
            143 138 142 2
            144 143 144 1
            145 143 145 1
            146 143 146 2
            147 143 147 2


