# drugs

entry: D00557
name: --- - Methaqualone (JAN/USAN)
formula: C16H14N2O
activity: Sedative-hypnotic
remark: Same as: C07560
kcf:
ATOM        19
            1   N4y N    26.2773  -19.3724
            2   C8y C    27.5058  -18.7055
            3   C8y C    25.0897  -18.6469
            4   C8y C    26.2422  -20.7648
            5   C8y C    27.5293  -17.3013
            6   C8x C    28.6936  -19.4309
            7   C8y C    23.8669  -19.3138
            8   O5x O    25.0548  -17.2487
            9   N5x N    25.0195  -21.4260
            10  C1a C    27.4356  -21.4903
            11  C8x C    28.7578  -16.6344
            12  C1a C    26.3357  -16.5760
            13  C8x C    29.9919  -18.7639
            14  C8y C    23.9017  -20.7005
            15  C8x C    22.6676  -18.5885
            16  C8x C    29.9572  -17.3598
            17  C8x C    22.6090  -21.3849
            18  C8x C    21.4389  -19.2613
            19  C8x C    21.4154  -20.6654
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19    9  14 1
            20   13  16 2
            21   18  19 1


entry: D00558
name: --- - Carbidopa (JP15/USP) - Lodosyn (TN)
formula: C11H15NO4. H2O
activity: Inhibitor [decarboxylase]
remark: Therapeutic category: 1169
comment: Component of Carcopa (TN), Sinemet (TN)
kcf:
ATOM        17
            1   C8y C    24.3600   -6.3000
            2   C8x C    24.3600   -7.7000
            3   C8y C    25.5724   -8.4000
            4   C8y C    26.7849   -7.7000
            5   C8x C    26.7849   -6.3000
            6   C8x C    25.5724   -5.6000
            7   O1a O    25.5724   -9.7998
            8   O1a O    28.0160   -8.4110
            9   C1b C    23.1476   -5.6000
            10  C1d C    21.9521   -6.2904
            11  C6a C    20.7647   -5.6049
            12  O6a O    19.5735   -6.2929
            13  O6a O    20.7645   -4.2002
            14  N1b N    21.9520   -7.6997
            15  C1a C    20.7606   -8.3878
            16  C1a C    21.9521   -4.8204
            17  O0  O    30.7300   -6.4400
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     3   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16   10  16 1


entry: D00559
name: --- - Pramipexole hydrochloride hydrate (JAN) - Pramipexole hydrochloride (USAN) - Mirapex (TN)
formula: C10H17N3S. 2HCl. H2O
activity: Antidepressant; Antiparkinsonian; Antischizophrenic; Dopamine agonist
remark: Therapeutic category: 1169
kcf:
ATOM        17
            1   C8y C    21.1335  -18.9431
            2   C8y C    21.1744  -17.5455
            3   N5x N    22.5777  -19.3681
            4   C1x C    20.0330  -19.6475
            5   C1x C    20.0274  -16.8467
            6   S2x S    22.5720  -17.1086
            7   C8y C    23.3987  -18.2384
            8   C1x C    18.8276  -18.9548
            9   C1y C    18.8219  -17.5513
            10  N1a N    24.8023  -18.2793
            11  N1b N    17.6048  -16.8524
            12  C1b C    16.3936  -17.5572
            13  C1b C    15.1884  -16.8583
            14  C1a C    13.9771  -17.5629
            15  X   Cl   29.1282  -17.3329
            16  O0  O    29.1804  -19.7534
            17  X   Cl   29.1282  -17.3329
BOND        15
            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 1
            9     7  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    6   7 1
            15    8   9 1


entry: D00560
name: --- - Pimozide (JAN/USP) - Orap (TN)
formula: C28H29F2N3O
activity: Antipsychotic
remark: Same as: C07566 Therapeutic category: 1179
kcf:
ATOM        34
            1   C1y C    26.5300  -16.5900
            2   C1x C    25.3400  -15.8900
            3   C1x C    26.5300  -17.9900
            4   C1x C    24.0800  -16.5900
            5   C1x C    25.3400  -18.6900
            6   N1y N    24.0800  -17.9200
            7   C1b C    22.8900  -18.6200
            8   C1b C    21.7000  -17.9200
            9   C1b C    20.5100  -18.6200
            10  C1c C    19.2500  -17.9200
            11  C8y C    18.0600  -18.6200
            12  C8y C    19.2500  -16.5200
            13  C8x C    16.8700  -17.9200
            14  C8x C    18.0600  -20.0200
            15  C8x C    17.9900  -15.8200
            16  C8x C    20.4400  -15.8200
            17  C8x C    15.6100  -18.6200
            18  C8x C    16.8700  -20.7200
            19  C8x C    17.9900  -14.4200
            20  C8x C    20.4400  -14.4200
            21  C8y C    15.6100  -20.0200
            22  C8y C    19.2500  -13.7200
            23  X   F    14.4200  -20.7200
            24  X   F    19.2500  -12.3200
            25  N4y N    27.7453  -15.8949
            26  C8y C    28.9990  -16.4594
            27  C8y C    29.9232  -15.4414
            28  N4x N    29.2407  -14.2478
            29  C8y C    27.8946  -14.5281
            30  C8x C    29.4261  -17.7926
            31  C8x C    30.7943  -18.0893
            32  C8x C    31.7185  -17.0714
            33  C8x C    31.2914  -15.7381
            34  O5x O    26.8557  -13.5847
BOND        38
            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   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   15  19 2
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   18  21 1
            26   20  22 2
            27    1  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 1
            32   25  29 1
            33   26  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   27  33 1
            38   29  34 2


entry: D00563
name: --- - Mirtazapine (JAN/USAN) - Remeron (TN)
formula: C17H19N3
activity: Antidepressant
remark: Same as: C07570 Therapeutic category: 1179
kcf:
ATOM        20
            1   N1y N    25.8997  -16.7590
            2   C1y C    24.4360  -16.7473
            3   C8y C    26.5818  -15.7794
            4   C1x C    26.6285  -18.0243
            5   C8y C    23.6723  -15.7968
            6   C1x C    23.7015  -18.0126
            7   C8y C    26.5876  -14.4674
            8   N5x N    27.7247  -16.4441
            9   C1x C    25.8880  -19.2837
            10  C8y C    23.6430  -14.4383
            11  C8x C    22.4712  -16.4498
            12  N1y N    24.4244  -19.2778
            13  C1x C    25.0717  -13.5053
            14  C8x C    27.7364  -13.8144
            15  C8x C    28.9434  -15.7911
            16  C8x C    22.5527  -13.7153
            17  C8x C    21.3050  -15.7327
            18  C1a C    23.6898  -20.5373
            19  C8x C    28.8791  -14.4674
            20  C8x C    21.2757  -14.3683
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 2
            19   16  20 2
            20    9  12 1
            21   10  13 1
            22   15  19 1
            23   17  20 1


entry: D00564
name: --- - Warfarin sodium (USP) - Coumadin (TN)
formula: C19H15O4. Na
activity: Anticoagulant
remark: Therapeutic category: 3332
kcf:
ATOM        24
            1   C8y C    24.8370  -17.3313
            2   C1c C    26.0487  -18.0418
            3   C8y C    23.6253  -18.0245
            4   C8y C    24.8428  -15.9389
            5   C1b C    27.2662  -17.3429
            6   C8y C    22.4252  -17.3137
            7   O0  O    23.6894  -19.4226 #-
            8   O7x O    23.6427  -15.2398
            9   O7x O    26.0661  -15.2515
            10  C5a C    28.4721  -18.0534
            11  C8y C    22.4311  -15.9215
            12  C8x C    21.2135  -18.0245
            13  C1a C    28.4662  -19.4576
            14  O5a O    29.6837  -17.3604
            15  C8x C    21.2193  -15.2224
            16  C8x C    20.0077  -17.3196
            17  C8x C    20.0077  -15.9156
            18  C8y C    26.0423  -19.4449
            19  C8x C    24.8108  -20.1486
            20  C8x C    24.8046  -21.5475
            21  C8x C    26.0129  -22.2524
            22  C8x C    27.2445  -21.5486
            23  C8x C    27.2507  -20.1497
            24  Z   Na   21.3600  -19.4568 #+
BOND        25
            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 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   15  17 2
            17    8  11 1
            18   16  17 1
            19    2  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1


entry: D00565
name: --- - Fenofibrate (JAN) - Tricor (TN) - Lipantil (TN)
formula: C20H21ClO4
remark: Same as: C07586 Therapeutic category: 2183
kcf:
ATOM        25
            1   C8y C    29.4485  -16.2910
            2   C5a C    28.2596  -16.9904
            3   C8x C    30.7073  -16.9904
            4   C8x C    29.4485  -14.8924
            5   C8y C    27.0708  -16.2910
            6   O5a O    28.2596  -18.3890
            7   C8x C    31.8961  -16.2910
            8   C8x C    30.7073  -14.1930
            9   C8x C    25.8120  -16.9904
            10  C8x C    27.0708  -14.8924
            11  C8y C    31.8961  -14.8924
            12  C8x C    24.6231  -16.2910
            13  C8x C    25.8120  -14.1930
            14  O2a O    33.0850  -14.1930
            15  C8y C    24.6231  -14.8924
            16  C1d C    34.3438  -14.8924
            17  X   Cl   23.4343  -14.1930
            18  C7a C    35.5326  -14.1930
            19  O7a O    36.7215  -14.8924
            20  O7a O    35.5326  -12.7943
            21  C1c C    37.9804  -14.1930
            22  C1a C    39.1692  -14.8924
            23  C1a C    37.9804  -12.7943
            24  C1a C    33.6445  -16.1036
            25  C1a C    35.0431  -16.1036
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23    8  11 1
            24   13  15 1
            25   16  24 1
            26   16  25 1


entry: D00566
name: --- - Sodium salicylate (JP15/USP) - Salsonin (TN)
formula: C7H5O3. Na
activity: Analgesic
remark: Therapeutic category: 1143
comment: Component of Salsocain (TN), kashowadol (TN), Camphorin (TN), Neo vitacain (TN)
kcf:
ATOM        11
            1   C8y C    25.3293  -17.7688
            2   C8y C    26.5351  -18.4678
            3   C8x C    24.1118  -18.4678
            4   C6a C    25.3350  -16.3708
            5   C8x C    26.5351  -19.8659
            6   O1a O    27.7466  -17.7688
            7   C8x C    24.1118  -19.8659
            8   O6a O    24.1176  -15.6602
            9   O0  O    26.5408  -15.6661 #-
            10  C8x C    25.3293  -20.5706
            11  Z   Na   28.6476  -15.7372 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1


entry: D00567
name: --- - Celecoxib (JAN/USAN) - Celebrex (TN)
formula: C17H14F3N3O2S
activity: Anti-inflammatory and analgesic [cyclooxygenase-2 inhibitor]
remark: Same as: C07589 Therapeutic category: 1149
kcf:
ATOM        26
            1   C8y C    23.9641  -17.9834
            2   C1d C    25.3657  -17.9834
            3   N5x N    23.1231  -16.8622
            4   N4y N    21.8150  -17.2826
            5   C8y C    21.8150  -18.6842
            6   C8x C    23.1231  -19.1047
            7   X   F    25.3657  -19.3850
            8   X   F    26.7672  -17.9834
            9   X   F    25.3657  -16.5819
            10  C8y C    18.1709  -15.1803
            11  C8x C    18.1709  -16.5819
            12  C8x C    19.3856  -17.2826
            13  C8y C    20.6003  -16.5819
            14  C8x C    20.6003  -15.1803
            15  C8x C    19.3856  -14.4795
            16  C8x C    18.1709  -19.3850
            17  C8y C    18.1709  -20.7866
            18  C8x C    19.3856  -21.4874
            19  C8x C    20.6003  -20.7866
            20  C8y C    20.6003  -19.3850
            21  C8x C    19.3856  -18.6842
            22  C1a C    16.9572  -21.4876
            23  S4a S    16.9572  -14.4793
            24  O3c O    17.6570  -13.2647
            25  O3c O    16.2554  -15.6942
            26  N1a N    15.7415  -13.7787
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1


entry: D00568
name: --- - Rofecoxib (JAN/USAN) - Vioxx (TN)
formula: C17H14O4S
activity: Anti-inflammatory; Analgesic [cyclooxygenase-2 (COX-2) inhibitor]
remark: Same as: C07590 Therapeutic category: 1149
comment: Pain killer for arthritis
kcf:
ATOM        22
            1   O7x O    29.8795  -19.6235
            2   C1x C    29.0381  -18.5016
            3   C2y C    27.7293  -18.9223
            4   C2y C    27.7293  -20.3247
            5   C7x C    29.0381  -20.7454
            6   O7x O    29.5056  -22.0543
            7   C8x C    24.0831  -21.0259
            8   C8x C    24.0831  -22.4282
            9   C8x C    25.2985  -23.1294
            10  C8x C    26.5138  -22.4282
            11  C8y C    26.5138  -21.0259
            12  C8x C    25.2985  -20.3247
            13  C8y C    24.0831  -16.8187
            14  C8x C    24.0831  -18.2211
            15  C8x C    25.2985  -18.9223
            16  C8y C    26.5138  -18.2211
            17  C8x C    26.5138  -16.8187
            18  C8x C    25.2985  -16.1176
            19  S4a S    22.8677  -16.1176
            20  O3c O    23.5688  -14.9022
            21  O3c O    22.1665  -17.3329
            22  C1a C    21.6523  -15.4164
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1


entry: D00570
name: --- - Colchicine (JP15/USP) - Colchicine (TN)
formula: C22H25NO6
activity: Suppressant [gout]
remark: Same as: C07592 Therapeutic category: 3941
comment: Component of Col-Benemid (TN)
kcf:
ATOM        29
            1   C1x C    24.2475  -17.8137
            2   C8y C    23.4044  -16.6895
            3   C8y C    23.7557  -15.3545
            4   C1x C    25.6528  -17.8137
            5   C2y C    26.2852  -15.4247
            6   C1y C    26.5662  -16.7597
            7   C8y C    22.7018  -14.3708
            8   C8y C    21.3668  -14.7924
            9   C8y C    21.0155  -16.1274
            10  C8x C    22.0695  -17.1111
            11  O2a O    22.9829  -12.9655
            12  O2a O    20.3832  -13.8087
            13  O2a O    19.6805  -16.5489
            14  C2y C    25.0493  -14.7557
            15  C2x C    24.7813  -13.3322
            16  C2x C    25.7259  -12.3957
            17  C2y C    27.1392  -12.3715
            18  C5x C    27.9503  -13.5297
            19  C2x C    27.5618  -14.8375
            20  C1a C    18.6440  -15.6000
            21  C1a C    20.7468  -12.4513
            22  C1a C    24.3140  -12.5152
            23  O5x O    29.3583  -13.5117
            24  O2a O    27.7924  -11.1650
            25  C1a C    29.1660  -11.1268
            26  N1b N    27.9266  -17.1119
            27  C5a C    29.1058  -16.3874
            28  C1a C    30.3325  -17.0465
            29  O5a O    29.1329  -14.9842
BOND        31
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   13  20 1
            23   12  21 1
            24   11  22 1
            25   18  23 2
            26   17  24 1
            27   24  25 1
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: D00571
formula: C10H12N2O8. Ca. 2Na
activity: Chelating agent [metal]
remark: Therapeutic category: 3921
name:
--- 
- Sodium calcium edetate (JAN)
- Edetate calcium disodium anhydrous (USP)
- Calcium disodium versenate (TN)

kcf:
ATOM        23
            1   N1c N    27.1386  -20.7986
            2   C1b C    28.3465  -20.1084
            3   C1b C    25.9375  -20.1084
            4   C1b C    27.1386  -22.1916
            5   C1b C    29.5476  -20.7986
            6   C6a C    25.9375  -18.7155
            7   C6a C    25.9375  -22.8882
            8   N1c N    30.7555  -20.1084
            9   O0  O    24.7362  -18.0189 #-
            10  O6a O    27.1386  -18.0189
            11  O0  O    25.9375  -24.4831 #-
            12  O6a O    24.7362  -22.1916
            13  C1b C    31.9566  -20.7986
            14  C1b C    30.7555  -18.7155
            15  C6a C    31.9566  -22.1916
            16  C6a C    31.9566  -18.0189
            17  O0  O    33.1579  -22.8882 #-
            18  O6a O    30.7555  -22.8882
            19  O0  O    33.1579  -18.7155 #-
            20  O6a O    31.9566  -16.6324
            21  Z   Ca   22.2602  -20.5101 #2+
            22  Z   Na   37.5903  -19.9501 #+
            23  Z   Na   37.5903  -19.9501 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2


entry: D00573
name: --- - Goserelin acetate (JAN) - Zoladex (TN)
formula: C59H84N18O14. C2H4O2
remark: Therapeutic category: 2499
kcf:
ATOM        95
            1   C8y C    21.8333  -13.6442
            2   C8y C    22.2780  -12.3294
            3   C1b C    20.6321  -14.3443
            4   C8x C    22.9592  -14.4768
            5   C8y C    23.6589  -12.3387
            6   C8x C    21.5969  -11.1186
            7   C1c C    20.6321  -15.7348
            8   N4x N    24.0942  -13.6631
            9   C8x C    24.3686  -11.1471
            10  C8x C    22.2970   -9.9733
            11  N1b N    19.4309  -16.4345
            12  C5a C    21.8333  -16.4345
            13  C8x C    23.6875   -9.9456
            14  C5a C    18.2294  -15.7348
            15  N1b N    23.0442  -15.7348
            16  O5a O    21.8333  -17.8250
            17  C1c C    17.0282  -16.4345
            18  O5a O    18.2294  -14.3443
            19  C1c C    24.2454  -16.4345
            20  C1b C    17.0282  -17.8250
            21  N1b N    15.8269  -15.7348
            22  C5a C    25.4469  -15.7348
            23  C1b C    24.2454  -17.8250
            24  C8y C    18.2294  -18.5158
            25  C5a C    14.6254  -16.4345
            26  N1b N    26.6482  -16.4345
            27  O5a O    25.4469  -14.3443
            28  O1a O    25.4469  -18.5158
            29  C8x C    19.5733  -18.1516
            30  N5x N    18.1749  -19.9085
            31  C1y C    13.4149  -15.7348
            32  O5a O    14.6254  -17.8250
            33  C1c C    27.8494  -15.7348
            34  N4x N    20.3319  -19.3204
            35  C8x C    19.4676  -20.4032
            36  C1x C    12.0997  -16.1614
            37  N1x N    13.4231  -14.3356
            38  C1b C    27.8494  -14.3443
            39  C5a C    29.0510  -16.4345
            40  C1x C    11.2809  -15.0338
            41  C5x C    12.0967  -13.9082
            42  C8y C    29.0510  -13.6442
            43  N1b N    30.2522  -15.7348
            44  O5a O    29.0510  -17.8250
            45  O5x O    11.6582  -12.5905
            46  C8x C    30.2426  -14.3443
            47  C8x C    29.0414  -12.2633
            48  C1c C    31.4630  -16.4345
            49  C8x C    31.4534  -13.6442
            50  C8x C    30.2426  -11.5726
            51  C5a C    32.6642  -15.7348
            52  C1b C    31.4630  -17.8250
            53  C8y C    31.4534  -12.2633
            54  N1b N    33.8655  -16.4345
            55  O5a O    32.6642  -14.3443
            56  O2a O    30.2522  -18.5158
            57  O1a O    32.6546  -11.5726
            58  C1c C    35.0670  -15.7348
            59  C1d C    30.2522  -19.8501
            60  C5a C    36.2682  -16.4345
            61  C1b C    35.0670  -14.3443
            62  C1a C    30.2433  -21.3537
            63  C1a C    31.6238  -19.8778
            64  C1a C    28.9564  -19.8778
            65  N1b N    37.4694  -15.7348
            66  O5a O    36.2682  -17.8250
            67  C1c C    36.2682  -13.6442
            68  C1c C    38.6709  -16.4345
            69  C1a C    36.2682  -12.2633
            70  C1a C    37.4694  -14.3443
            71  C5a C    39.8815  -15.7348
            72  C1b C    38.6709  -17.8250
            73  N1y N    41.0830  -16.4345
            74  O5a O    39.8815  -14.3443
            75  C1b C    37.4694  -18.5158
            76  C1y C    42.4735  -16.4156
            77  C1x C    40.6762  -17.7590
            78  C1b C    37.4694  -19.8967
            79  C1x C    42.9179  -17.7307
            80  C5a C    43.6747  -15.7158
            81  C1x C    41.8114  -18.5537
            82  N1b N    36.2682  -20.5968
            83  N1b N    44.8759  -16.4156
            84  O5a O    43.6747  -14.3253
            85  C2c C    35.0670  -19.8967
            86  N1b N    44.8482  -19.1778
            87  N1a N    33.8655  -20.5968
            88  N2a N    35.0670  -18.5158
            89  C5a C    43.6936  -19.8685
            90  N1a N    43.6936  -21.2494
            91  O5a O    42.6625  -19.3292
            92  C6a C    43.5874  -12.9125
            93  O6a O    44.8006  -13.6129
            94  C1a C    42.3743  -13.6129
            95  O6a O    43.5874  -11.5117
BOND        99
            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   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 1
            58   56  59 1
            59   58  60 1
            60   58  61 1
            61   59  62 1
            62   59  63 1
            63   59  64 1
            64   60  65 1
            65   60  66 2
            66   61  67 1
            67   65  68 1
            68   67  69 1
            69   67  70 1
            70   68  71 1
            71   68  72 1
            72   71  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 1
            76   73  77 1
            77   75  78 1
            78   76  79 1
            79   76  80 1
            80   77  81 1
            81   78  82 1
            82   80  83 1
            83   80  84 2
            84   82  85 1
            85   83  86 1
            86   85  87 1
            87   85  88 2
            88   86  89 1
            89   89  90 1
            90   89  91 2
            91    5   8 1
            92   10  13 1
            93   34  35 1
            94   40  41 1
            95   50  53 1
            96   79  81 1
            97   92  93 1
            98   92  94 1
            99   92  95 2


entry: D00575
name: --- - Mestranol (JP15/USP)
formula: C21H26O2
activity: Estrogen
remark: Same as: C07618 Therapeutic category: 2479
comment: Component of Lo-Lyndiol (TN), Sophia-A (TN), Lutedion (TN)
kcf:
ATOM        23
            1   C1y C    28.0944  -19.5068
            2   C1y C    26.8396  -20.1663
            3   C1z C    28.0418  -18.1584
            4   C1x C    30.3591  -19.5476
            5   C1y C    25.6838  -19.4718
            6   C1x C    26.8279  -21.5204
            7   C1z C    29.2267  -17.5047
            8   C1x C    26.8863  -17.4639
            9   C1a C    28.0652  -16.8801
            10  C1x C    30.3765  -18.1994
            11  C8y C    24.4989  -20.1312
            12  C1x C    25.7072  -18.1234
            13  C1x C    25.6430  -22.1741
            14  C3b C    30.4759  -16.7518
            15  C8y C    24.4873  -21.4853
            16  C8x C    23.3317  -19.4367
            17  C3a C    31.7307  -15.9930
            18  C8x C    23.3024  -22.1567
            19  C8x C    22.1468  -20.1079
            20  C8y C    22.1351  -21.4679
            21  O2a O    20.9444  -22.1390
            22  C1a C    19.7712  -21.4503
            23  O1a O    29.2267  -15.8247
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Down
            14   11  15 2
            15   11  16 1
            16   14  17 3
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22    7  10 1
            23    8  12 1
            24   13  15 1
            25   19  20 1
            26    7  23 1 #Up


entry: D00576
name: --- - Quinestrol (USAN) - Estrovis (TN)
formula: C25H32O2
activity: Estrogen
remark: Same as: C07619
kcf:
ATOM        27
            1   C1y C    28.8047  -18.8708
            2   C1z C    28.7815  -17.5293
            3   C1y C    27.6556  -19.5649
            4   C1x C    31.0563  -18.9058
            5   C1z C    29.9306  -16.8410
            6   C1x C    27.6090  -16.8818
            7   C1a C    28.7639  -16.1527
            8   C1y C    26.4832  -18.9175
            9   C1x C    27.6266  -20.9124
            10  C1x C    31.1030  -17.4943
            11  C3b C    31.0270  -16.0827
            12  O1a O    29.9247  -15.0561
            13  C1x C    26.4541  -17.5760
            14  C8y C    25.3342  -19.6175
            15  C1x C    26.5475  -21.6123
            16  C3a C    32.1412  -15.3186
            17  C8y C    25.3634  -20.9648
            18  C8x C    24.1384  -18.9700
            19  C8x C    24.2142  -21.6764
            20  C8x C    22.9836  -19.6816
            21  C8y C    22.9544  -21.0348
            22  O2a O    21.8694  -21.7464
            23  C1y C    20.6796  -21.0989
            24  C1x C    20.4988  -19.7574
            25  C1x C    19.4548  -21.6764
            26  C1x C    19.1630  -19.5124
            27  C1x C    18.5214  -20.7024
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 2
            17   14  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    5  10 1
            28    8  13 1
            29   15  17 1
            30   20  21 1
            31   26  27 1


entry: D00579
name: --- - Foscarnet sodium (USAN) - Foscavir (TN)
formula: CO5P. 3Na
activity: Antiviral
remark: Therapeutic category: 6250
kcf:
ATOM        10
            1   P1b P    23.1344  -15.8084
            2   C6a C    21.9686  -16.4845
            3   O3b O    24.2883  -15.1323
            4   O0  O    23.9445  -16.9682 #-
            5   O0  O    22.1726  -14.5145 #-
            6   O6a O    21.9686  -17.8250
            7   O0  O    20.8030  -15.8084 #-
            8   Z   Na   20.4241  -13.3837 #+
            9   Z   Na   18.6639  -15.8493 #+
            10  Z   Na   25.9262  -17.1198 #+
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1


entry: D00582
name: --- - Sodium stibogluconate - Pentostam (TN)
formula: C12H17O17Sb2. 9H2O. 3Na
remark: Therapeutic category: 6419
kcf:
ATOM        43
            1   Z   Sb   -2.6241   -0.1517
            2   O2a O    -1.8966   -0.1517
            3   O2x O    -3.3552   -0.1517
            4   O2x O    -3.7138    0.4793
            5   O2x O    -3.7172   -0.7828
            6   O1a O    -2.2621   -0.7828
            7   Z   Sb   -1.1655   -0.1517
            8   C1y C    -4.0793   -0.1517
            9   C1y C    -4.4448    0.4793
            10  C1y C    -4.4517   -0.7828
            11  O2x O    -0.0483   -0.1379
            12  O2x O     0.3138    0.4862
            13  O2x O     0.3207   -0.7724
            14  O0  O    -1.5310    0.4828 #-
            15  C1c C    -4.0759    1.1103
            16  C6a C    -4.0897   -1.4103
            17  C1y C     0.6828   -0.1414
            18  C1y C     1.0448    0.4862
            19  C1y C     1.0448   -0.7724
            20  C1b C    -4.4379    1.7379
            21  O1a O    -3.3483    1.1103
            22  O6a O    -3.3586   -1.4103
            23  O0  O    -4.4931   -2.1207 #-
            24  C1c C     0.6793    1.1172
            25  C6a C     0.6828   -1.4034
            26  O1a O    -4.0690    2.3655
            27  C1b C     1.0414    1.7448
            28  O1a O    -0.0517    1.1207
            29  O6a O    -0.0414   -1.4034
            30  O0  O     1.0069   -2.1138 #-
            31  O1a O     0.6759    2.3724
            32  O0  O     4.5448    0.2621
            33  O0  O     4.5448    0.2621
            34  O0  O     4.5448    0.2621
            35  O0  O     4.5448    0.2621
            36  O0  O     4.5448    0.2621
            37  O0  O     4.5448    0.2621
            38  O0  O     4.5448    0.2621
            39  O0  O     4.5448    0.2621
            40  O0  O     4.5448    0.2621
            41  Z   Na   -5.8586   -2.6931 #+
            42  Z   Na    2.0828   -2.5483 #+
            43  Z   Na   -1.8103    1.7690 #+
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 1
            26   24  27 1
            27   24  28 1
            28   25  29 2
            29   25  30 1
            30   27  31 1
            31    8   9 1
            32    8  10 1
            33   17  18 1
            34   17  19 1


entry: D00585
name: --- - Mifepristone (USAN) - Mifeprex (TN)
formula: C29H35NO2
remark: Same as: C07652 Therapeutic category: 2479
activity:
Induction of abortion; Contraception; Treatment of gynecological desorders [progesterone antagonist]

kcf:
ATOM        32
            1   C2y C    24.5408  -18.3925
            2   C1y C    25.7249  -19.0925
            3   C1y C    24.5467  -17.0217
            4   C2y C    23.3450  -19.0808
            5   C1y C    26.9791  -18.4099
            6   C1x C    25.7249  -20.4632
            7   C1x C    25.7483  -16.3508
            8   C8y C    23.3683  -16.3275
            9   C2y C    23.3392  -20.4515
            10  C1x C    22.1551  -18.3867
            11  C1z C    26.9267  -17.0451
            12  C1x C    29.2774  -18.4392
            13  C1x C    24.5234  -21.1458
            14  C8x C    23.3859  -14.9625
            15  C8x C    22.1725  -17.0101
            16  C2x C    22.1551  -21.1399
            17  C1x C    20.9650  -19.0808
            18  C1z C    28.1225  -16.3799
            19  C1a C    26.9500  -15.7500
            20  C1x C    29.2950  -17.0742
            21  C8x C    22.1959  -14.2625
            22  C8x C    20.9884  -16.3158
            23  C5x C    20.9650  -20.4515
            24  C3b C    29.2483  -15.6801
            25  C8y C    21.0000  -14.9451
            26  O5x O    19.7751  -21.1399
            27  C3b C    30.4208  -14.9625
            28  N1c N    19.8159  -14.2392
            29  C1a C    31.5932  -14.2392
            30  C1a C    19.8276  -12.8684
            31  C1a C    18.6201  -14.9217
            32  O1a O    28.1225  -14.8399
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1 #Down
            24   21  25 2
            25   23  26 2
            26   24  27 3
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    7  11 1
            32    9  13 1
            33   17  23 1
            34   18  20 1
            35   22  25 1
            36   18  32 1 #Up


entry: D00588
name: --- - Levofloxacin (JAN/USAN) - Levaquin (TN) - LVFX
formula: (C18H20FN3O4)2. H2O
activity: Antibacterial
remark: Therapeutic category: 1319 6241
kcf:
ATOM        53
            1   C8y C    25.5128  -19.2413
            2   C8y C    24.2948  -19.9406
            3   C8y C    25.5070  -17.8485
            4   N4y N    26.7249  -19.9406
            5   C8y C    23.0828  -19.2354
            6   O2x O    24.2948  -21.3449
            7   C8y C    26.7133  -17.1434
            8   C8x C    24.3007  -17.1318
            9   C8x C    27.9312  -19.2354
            10  C1y C    26.7249  -21.3449
            11  N1y N    21.8590  -19.9406
            12  C8y C    23.0828  -17.8311
            13  C1x C    25.5128  -22.0383
            14  C8y C    27.9312  -17.8368
            15  O5x O    26.7074  -15.7506
            16  C1a C    27.9312  -22.0442
            17  C1x C    21.8532  -21.3449
            18  C1x C    20.6470  -19.2296
            19  X   F    21.8590  -17.1434
            20  C6a C    29.1316  -17.1434
            21  C1x C    20.6353  -22.0325
            22  C1x C    19.4407  -19.9289
            23  O6a O    30.3378  -17.8427
            24  O6a O    29.1258  -15.7448
            25  N1y N    19.4290  -21.3333
            26  C1a C    18.2111  -22.0325
            27  O0  O    34.9829  -18.9205
            28  C8y C    25.5128  -19.2413
            29  C8y C    24.2948  -19.9406
            30  C8y C    23.0828  -19.2354
            31  N1y N    21.8590  -19.9406
            32  C1x C    21.8532  -21.3449
            33  C1x C    20.6353  -22.0325
            34  N1y N    19.4290  -21.3333
            35  C1a C    18.2111  -22.0325
            36  C1x C    19.4407  -19.9289
            37  C1x C    20.6470  -19.2296
            38  C8y C    23.0828  -17.8311
            39  C8x C    24.3007  -17.1318
            40  C8y C    25.5070  -17.8485
            41  C8y C    26.7133  -17.1434
            42  C8y C    27.9312  -17.8368
            43  C8x C    27.9312  -19.2354
            44  N4y N    26.7249  -19.9406
            45  C1y C    26.7249  -21.3449
            46  C1x C    25.5128  -22.0383
            47  O2x O    24.2948  -21.3449
            48  C1a C    27.9312  -22.0442
            49  C6a C    29.1316  -17.1434
            50  O6a O    30.3378  -17.8427
            51  O6a O    29.1258  -15.7448
            52  O5x O    26.7074  -15.7506
            53  X   F    21.8590  -17.1434
BOND        58
            1    25  26 1
            2     8  12 2
            3     9  14 2
            4    10  13 1
            5    22  25 1
            6     1   2 1
            7     1   3 2
            8     1   4 1
            9     2   5 2
            10    2   6 1
            11    3   7 1
            12    3   8 1
            13    4   9 1
            14    4  10 1
            15    5  11 1
            16    5  12 1
            17    6  13 1
            18    7  14 1
            19    7  15 2
            20   10  16 1 #Up
            21   11  17 1
            22   11  18 1
            23   12  19 1
            24   14  20 1
            25   17  21 1
            26   18  22 1
            27   20  23 1
            28   20  24 2
            29   21  25 1
            30   34  35 1
            31   39  38 2
            32   43  42 2
            33   45  46 1
            34   36  34 1
            35   28  29 1
            36   28  40 2
            37   28  44 1
            38   29  30 2
            39   29  47 1
            40   40  41 1
            41   40  39 1
            42   44  43 1
            43   44  45 1
            44   30  31 1
            45   30  38 1
            46   47  46 1
            47   41  42 1
            48   41  52 2
            49   45  48 1 #Up
            50   31  32 1
            51   31  37 1
            52   38  53 1
            53   42  49 1
            54   32  33 1
            55   37  36 1
            56   49  50 1
            57   49  51 2
            58   33  34 1


entry: D00589
name: --- - Gatifloxacin hydrate (JAN) - Gatifloxacin (USAN) - Tequin (TN) - Gatiflo (TN) - GFLX
formula: (C19H22FN3O4)2. 3H2O
activity: Antibacterial
remark: Therapeutic category: 1319 6241
kcf:
ATOM        57
            1   C8y C    19.7210  -14.3186
            2   N4y N    20.9389  -15.0120
            3   C8y C    19.7093  -12.9257
            4   C8y C    18.5145  -15.0296
            5   C1y C    20.9272  -16.4167
            6   C8x C    22.1396  -14.2952
            7   C8y C    20.9098  -12.2204
            8   C8x C    18.4969  -12.2263
            9   C8y C    17.3022  -14.3419
            10  O2a O    18.4969  -16.4401
            11  C1x C    21.6266  -17.6348
            12  C1x C    20.2163  -17.6232
            13  C8y C    22.1279  -12.9024
            14  O5x O    20.8982  -10.8159
            15  C8y C    17.2964  -12.9315
            16  N1y N    16.1714  -15.1169
            17  C1a C    17.5062  -17.4366
            18  C6a C    23.3344  -12.2030
            19  X   F    16.0783  -12.2380
            20  C1x C    16.1714  -16.5155
            21  C1x C    14.9592  -14.4233
            22  O6a O    24.5465  -12.9081
            23  O6a O    23.3284  -10.8042
            24  C1y C    14.9650  -17.2208
            25  C1x C    13.7469  -15.1169
            26  N1x N    13.7469  -16.5155
            27  C1a C    14.9475  -18.6196
            28  O0  O    29.5155  -15.4314
            29  C8y C    19.7210  -14.3186
            30  N4y N    20.9389  -15.0120
            31  C1y C    20.9272  -16.4167
            32  C1x C    21.6266  -17.6348
            33  C1x C    20.2163  -17.6232
            34  C8x C    22.1396  -14.2952
            35  C8y C    22.1279  -12.9024
            36  C6a C    23.3344  -12.2030
            37  O6a O    24.5465  -12.9081
            38  O6a O    23.3284  -10.8042
            39  C8y C    20.9098  -12.2204
            40  C8y C    19.7093  -12.9257
            41  C8x C    18.4969  -12.2263
            42  C8y C    17.2964  -12.9315
            43  C8y C    17.3022  -14.3419
            44  C8y C    18.5145  -15.0296
            45  O2a O    18.4969  -16.4401
            46  C1a C    17.5062  -17.4366
            47  N1y N    16.1714  -15.1169
            48  C1x C    16.1714  -16.5155
            49  C1y C    14.9650  -17.2208
            50  N1x N    13.7469  -16.5155
            51  C1x C    13.7469  -15.1169
            52  C1x C    14.9592  -14.4233
            53  C1a C    14.9475  -18.6196
            54  X   F    16.0783  -12.2380
            55  O5x O    20.8982  -10.8159
            56  O0  O    29.5155  -15.4314
            57  O0  O    29.5155  -15.4314
BOND        60
            1     9  15 2
            2    11  12 1
            3    25  26 1
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    6  13 2
            16    7  14 2
            17    8  15 1
            18    9  16 1
            19   10  17 1
            20   13  18 1
            21   15  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 2
            26   20  24 1
            27   21  25 1
            28   24  26 1
            29   24  27 1
            30    7  13 1
            31   43  42 2
            32   32  33 1
            33   51  50 1
            34   29  30 1
            35   29  40 1
            36   29  44 2
            37   30  31 1
            38   30  34 1
            39   40  39 1
            40   40  41 2
            41   44  43 1
            42   44  45 1
            43   31  32 1
            44   31  33 1
            45   34  35 2
            46   39  55 2
            47   41  42 1
            48   43  47 1
            49   45  46 1
            50   35  36 1
            51   42  54 1
            52   47  48 1
            53   47  52 1
            54   36  37 1
            55   36  38 2
            56   48  49 1
            57   52  51 1
            58   49  50 1
            59   49  53 1
            60   39  35 1


entry: D00590
name: --- - Sparfloxacin (JAN/USAN) - Zagam (TN) - SPFX
formula: C19H22F2N4O3
activity: Antibacterial
remark: Same as: C07662 Therapeutic category: 6241
kcf:
ATOM        28
            1   C8y C    26.0849  -16.6263
            2   C8y C    26.1375  -15.2275
            3   N4y N    27.3731  -17.3141
            4   C8y C    24.9428  -17.3375
            5   C8y C    27.3440  -14.5222
            6   C8y C    24.9312  -14.5339
            7   C1y C    27.3614  -18.7246
            8   C8x C    28.5739  -16.6030
            9   C8y C    23.7246  -16.6437
            10  X   F    24.9312  -18.7420
            11  C8y C    28.5622  -15.2042
            12  O5x O    27.3790  -13.1236
            13  C8y C    23.7189  -15.2392
            14  N1a N    24.9138  -13.1353
            15  C1x C    28.0492  -19.9427
            16  C1x C    26.6447  -19.9251
            17  C6a C    29.7626  -14.5107
            18  X   F    22.5008  -14.5456
            19  O6a O    30.9691  -15.2159
            20  O6a O    29.7509  -13.1120
            21  N1y N    22.5208  -17.3469
            22  C1x C    21.2917  -16.6454
            23  C1y C    20.0833  -17.3513
            24  N1x N    20.0904  -18.7507
            25  C1y C    21.3196  -19.4521
            26  C1x C    22.5279  -18.7462
            27  C1a C    21.3263  -20.8301
            28  C1a C    18.8612  -16.6540
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20    8  11 2
            21    9  13 1
            22   15  16 1
            23    9  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   25  27 1 #Up
            31   23  28 1 #Up


entry: D00596
name: --- - Rosiglitazone maleate (JAN/USAN) - Avandia (TN)
formula: C18H19N3O3S. C4H4O4
activity: Antidiabetic
remark: Therapeutic category: 3969
kcf:
ATOM        33
            1   C1y C    26.3241  -17.2510
            2   C1b C    25.1129  -16.5546
            3   S2x S    27.6055  -16.6893
            4   C5x C    26.4761  -18.6553
            5   C8y C    23.9017  -17.2510
            6   C5x C    28.5474  -17.7307
            7   N1x N    27.8453  -18.9419
            8   O5x O    25.4346  -19.5914
            9   C8x C    22.6905  -16.5546
            10  C8x C    23.9017  -18.6553
            11  O5x O    29.9341  -17.5844
            12  C8x C    21.4793  -17.2510
            13  C8x C    22.6905  -19.3515
            14  C8y C    21.4793  -18.6553
            15  O2a O    20.2623  -19.3515
            16  C1b C    19.0511  -18.6553
            17  C1b C    17.8399  -19.3515
            18  N1c N    16.6287  -18.6553
            19  C8y C    15.4175  -19.3515
            20  C1a C    16.6287  -17.2510
            21  C8x C    15.4233  -20.7617
            22  N5x N    14.2063  -18.6611
            23  C8x C    14.2063  -21.4579
            24  C8x C    12.9951  -19.3574
            25  C8x C    12.9951  -20.7617
            26  C6a C    23.7485  -23.8562
            27  C2b C    23.0734  -22.6915
            28  O6a O    23.1489  -25.0964
            29  O6a O    25.0991  -23.8499
            30  C2b C    21.4565  -22.6977
            31  C6a C    20.7875  -23.8685
            32  O6a O    19.4369  -23.8685
            33  O6a O    21.4690  -25.1025
BOND        34
            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     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25    6   7 1
            26   13  14 1
            27   24  25 2
            28   26  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 2
            32   30  31 1
            33   31  32 1
            34   31  33 2


entry: D00598
name: --- - Betaxolol hydrochloride (JAN/USP) - Kerlone (TN)
formula: C18H29NO3. HCl
activity: Anti-anginal; Antihypertensive
remark: Therapeutic category: 1319 2149
kcf:
ATOM        23
            1   C8y C    20.0139  -17.7348
            2   C8x C    18.8011  -18.4303
            3   C8x C    20.0261  -16.3374
            4   O2a O    21.2203  -18.4489
            5   C8x C    17.5947  -17.7286
            6   C8x C    18.8197  -15.6357
            7   C1b C    22.4330  -17.7532
            8   C8y C    17.6008  -16.3251
            9   C1c C    23.6395  -18.4672
            10  C1b C    16.3881  -15.6296
            11  C1b C    24.8582  -17.7718
            12  O1a O    23.6333  -19.8707
            13  C1b C    15.1755  -16.3251
            14  N1b N    26.0711  -18.4858
            15  O2a O    13.9566  -15.6296
            16  C1c C    27.2898  -17.7901
            17  C1b C    12.7502  -16.3251
            18  C1a C    28.4963  -18.5042
            19  C1a C    27.3021  -16.3929
            20  C1y C    11.5376  -15.6296
            21  C1x C    10.2941  -16.2698
            22  C1x C    10.3556  -14.8723
            23  X   Cl   32.2082  -18.0979
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 2
            23   21  22 1


entry: D00599
name: --- - Carteolol hydrochloride (JP15/USP) - Cartrol (TN)
formula: C16H24N2O3. HCl
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 1319 2123 2149
kcf:
ATOM        22
            1   X   Cl   34.1717  -16.9041
            2   C1x C    24.1844  -15.2181
            3   C5x C    24.1844  -16.6229
            4   N1x N    25.4010  -17.3254
            5   C8y C    26.6177  -16.6229
            6   C8y C    26.6177  -15.2181
            7   C1x C    25.4010  -14.5157
            8   C8x C    27.8343  -17.3254
            9   C8x C    29.0509  -16.6229
            10  C8x C    29.0509  -15.2181
            11  C8y C    27.8343  -14.5157
            12  O5x O    22.9678  -17.3254
            13  O2a O    27.8343  -13.1108
            14  C1b C    29.0530  -12.4072
            15  C1c C    30.2536  -13.1006
            16  C1b C    31.4445  -12.4130
            17  O1a O    30.2537  -14.5154
            18  N1b N    32.6401  -13.1036
            19  C1d C    33.8337  -12.4145
            20  C1a C    35.0333  -11.7219
            21  C1a C    34.5265  -13.6153
            22  C1a C    33.1223  -11.1820
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    3  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1


entry: D00600
name: --- - Labetalol hydrochloride (JAN/USP) - Normodyne (TN) - Trandate (TN)
formula: C19H24N2O3. HCl
activity: Anti-adrenergic [alpha-receptor]; Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2149
kcf:
ATOM        25
            1   C8y C    24.6466  -15.7558
            2   C8y C    24.6466  -17.1568
            3   C8x C    25.8600  -17.8573
            4   C8x C    27.0733  -17.1568
            5   C8y C    27.0733  -15.7558
            6   C8x C    25.8600  -15.0552
            7   C1c C    28.3118  -15.0552
            8   C1b C    29.5252  -15.7558
            9   N1b N    30.7385  -15.0552
            10  C1c C    31.9518  -15.7558
            11  C1b C    33.1652  -15.0552
            12  C1b C    34.3785  -15.7558
            13  C8y C    35.5918  -15.0552
            14  C5a C    23.4333  -15.0552
            15  N1a N    22.2369  -15.7462
            16  O5a O    23.4332  -13.6544
            17  O1a O    23.4333  -17.8573
            18  O1a O    28.2480  -13.6545
            19  C1a C    31.9518  -17.1567
            20  C8x C    36.7923  -15.7485
            21  C8x C    38.0057  -15.0480
            22  C8x C    38.0058  -13.6470
            23  C8x C    36.8054  -12.9537
            24  C8x C    35.5919  -13.6542
            25  X   Cl   35.9951  -17.1568
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     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    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1


entry: D00601
name: --- - Metoprolol tartrate (JP15/USP) - Lopressor (TN)
formula: (C15H25NO3)2. C4H6O6
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2123 2149
kcf:
ATOM        48
            1   C8y C    18.3282  -16.6738
            2   C8x C    17.1135  -17.3752
            3   C8x C    18.3282  -15.2784
            4   O2a O    19.5358  -17.3752
            5   C8x C    15.9060  -16.6738
            6   C8x C    17.1135  -14.5770
            7   C1b C    20.7432  -16.6738
            8   C8y C    15.9060  -15.2784
            9   C1c C    21.9581  -17.3679
            10  C1b C    14.6913  -14.5770
            11  C1b C    23.1728  -16.6738
            12  O1a O    21.9581  -18.7707
            13  C1b C    13.4766  -15.2784
            14  N1b N    24.3875  -17.3679
            15  O2a O    12.2692  -14.5770
            16  C1c C    25.6022  -16.6665
            17  C1a C    11.0761  -15.2710
            18  C1a C    26.8098  -17.3679
            19  C1a C    25.6022  -15.2710
            20  C1c C    32.9253  -17.1931
            21  C1c C    34.1328  -16.4990
            22  C6a C    31.7106  -16.4990
            23  O1a O    32.9181  -18.6030
            24  C6a C    35.3475  -17.1931
            25  O1a O    34.1255  -15.0889
            26  O6a O    30.4885  -17.1931
            27  O6a O    31.7032  -15.0889
            28  O6a O    36.5694  -16.4990
            29  O6a O    35.3475  -18.6030
            30  C8y C    18.3282  -16.6738
            31  C8x C    17.1135  -17.3752
            32  C8x C    15.9060  -16.6738
            33  C8y C    15.9060  -15.2784
            34  C1b C    14.6913  -14.5770
            35  C1b C    13.4766  -15.2784
            36  O2a O    12.2692  -14.5770
            37  C1a C    11.0761  -15.2710
            38  C8x C    17.1135  -14.5770
            39  C8x C    18.3282  -15.2784
            40  O2a O    19.5358  -17.3752
            41  C1b C    20.7432  -16.6738
            42  C1c C    21.9581  -17.3679
            43  C1b C    23.1728  -16.6738
            44  N1b N    24.3875  -17.3679
            45  C1c C    25.6022  -16.6665
            46  C1a C    26.8098  -17.3679
            47  C1a C    25.6022  -15.2710
            48  O1a O    21.9581  -18.7707
BOND        47
            1    20  21 1
            2    20  22 1
            3    20  23 1 #Up
            4    21  24 1
            5    21  25 1 #Up
            6    22  26 1
            7    22  27 2
            8    24  28 1
            9    24  29 2
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14    3   6 2
            15    4   7 1
            16    5   8 2
            17    7   9 1
            18    8  10 1
            19    9  11 1
            20    9  12 1
            21   10  13 1
            22   11  14 1
            23   13  15 1
            24   14  16 1
            25   15  17 1
            26   16  18 1
            27   16  19 1
            28    6   8 1
            29   30  31 2
            30   30  39 1
            31   30  40 1
            32   31  32 1
            33   39  38 2
            34   40  41 1
            35   32  33 2
            36   41  42 1
            37   33  34 1
            38   42  43 1
            39   42  48 1
            40   34  35 1
            41   43  44 1
            42   35  36 1
            43   44  45 1
            44   36  37 1
            45   45  46 1
            46   45  47 1
            47   38  33 1


entry: D00602
name: --- - Penbutolol sulfate (JP15/USP) - Levatol (TN)
formula: (C18H29NO2)2. H2SO4
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2149
kcf:
ATOM        47
            1   C8y C    18.6173  -18.5133
            2   C8y C    18.6173  -19.9399
            3   C1y C    19.8509  -17.8060
            4   C8x C    17.3955  -17.8060
            5   O2a O    19.8509  -20.6472
            6   C8x C    17.3955  -20.6472
            7   C1x C    21.1488  -18.3906
            8   C1x C    19.9971  -16.4029
            9   C8x C    16.1619  -18.5133
            10  C1b C    21.0845  -19.9399
            11  C8x C    16.1619  -19.9399
            12  C1x C    22.1018  -17.3383
            13  C1x C    21.3885  -16.1047
            14  C1c C    22.3062  -20.6414
            15  C1b C    23.5398  -19.9339
            16  O1a O    22.3062  -22.0620
            17  N1b N    24.7734  -20.6414
            18  C1d C    25.9953  -19.9339
            19  C1a C    27.1529  -19.3727
            20  C1a C    25.5043  -18.8758
            21  C1a C    26.5858  -21.1792
            22  S4a S    32.2693  -19.1913
            23  O1d O    30.8721  -19.1856
            24  O1d O    33.6724  -19.1913
            25  O3c O    32.2633  -17.7941
            26  O3c O    32.2633  -20.5887
            27  C8y C    18.6173  -18.5133
            28  C8y C    18.6173  -19.9399
            29  O2a O    19.8509  -20.6472
            30  C1b C    21.0845  -19.9399
            31  C1c C    22.3062  -20.6414
            32  C1b C    23.5398  -19.9339
            33  N1b N    24.7734  -20.6414
            34  C1d C    25.9953  -19.9339
            35  C1a C    27.1529  -19.3727
            36  C1a C    25.5043  -18.8758
            37  C1a C    26.5858  -21.1792
            38  O1a O    22.3062  -22.0620
            39  C8x C    17.3955  -20.6472
            40  C8x C    16.1619  -19.9399
            41  C8x C    16.1619  -18.5133
            42  C8x C    17.3955  -17.8060
            43  C1y C    19.8509  -17.8060
            44  C1x C    21.1488  -18.3906
            45  C1x C    22.1018  -17.3383
            46  C1x C    21.3885  -16.1047
            47  C1x C    19.9971  -16.4029
BOND        48
            1    22  23 1
            2    22  24 1
            3    22  25 2
            4    22  26 2
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     2   6 2
            10    3   7 1
            11    3   8 1
            12    4   9 1
            13    5  10 1
            14    6  11 1
            15    7  12 1
            16    8  13 1
            17   10  14 1
            18   14  15 1
            19   14  16 1 #Up
            20   15  17 1
            21   17  18 1
            22   18  19 1
            23   18  20 1
            24   18  21 1
            25    9  11 2
            26   12  13 1
            27   27  28 1
            28   27  43 1
            29   27  42 2
            30   28  29 1
            31   28  39 2
            32   43  44 1
            33   43  47 1
            34   42  41 1
            35   29  30 1
            36   39  40 1
            37   44  45 1
            38   47  46 1
            39   30  31 1
            40   31  32 1
            41   31  38 1 #Up
            42   32  33 1
            43   33  34 1
            44   34  35 1
            45   34  36 1
            46   34  37 1
            47   41  40 2
            48   45  46 1


entry: D00603
name: --- - Timolol maleate (JP15/USP) - Timoptic (TN)
formula: C13H24N4O3S. C4H4O4
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 1319
kcf:
ATOM        29
            1   C2b C    32.7771  -16.5569
            2   C2b C    31.0771  -16.5569
            3   C6a C    33.4146  -17.6902
            4   C6a C    30.4395  -17.7610
            5   O6a O    32.7771  -18.8944
            6   O6a O    34.8313  -17.6902
            7   O6a O    29.0229  -17.7610
            8   O6a O    31.0771  -18.8944
            9   C8y C    16.5253  -15.8973
            10  C8y C    17.9263  -15.8973
            11  N5x N    18.3592  -14.5649
            12  S2x S    17.2258  -13.7414
            13  N5x N    16.0924  -14.5649
            14  N1y N    15.7018  -17.0308
            15  O2a O    18.7498  -17.0308
            16  C1b C    20.1614  -17.0227
            17  C1c C    20.8686  -18.2315
            18  C1x C    14.3007  -17.0308
            19  C1x C    13.6002  -18.2442
            20  O2x O    14.3007  -19.4575
            21  C1x C    15.7018  -19.4575
            22  C1x C    16.4023  -18.2442
            23  C1b C    22.2694  -18.2234
            24  N1b N    22.9707  -19.4219
            25  C1d C    24.3710  -19.4138
            26  O1a O    20.1846  -19.4319
            27  C1a C    25.7720  -19.4138
            28  C1a C    24.3669  -17.9989
            29  C1a C    24.3751  -20.8010
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   16  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   14  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   17  26 1 #Down
            27   25  27 1
            28   25  28 1
            29   25  29 1


entry: D00604
name: --- - Clonidine hydrochloride (JP15/USP) - Catapres (TN)
formula: C9H9Cl2N3. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        15
            1   X   Cl   29.0759  -15.6753
            2   C8y C    22.3291  -15.6787
            3   C8x C    22.3291  -17.0785
            4   C8x C    23.5414  -17.7785
            5   C8x C    24.7538  -17.0785
            6   C8y C    24.7538  -15.6787
            7   C8y C    23.5414  -14.9787
            8   X   Cl   21.1168  -14.9787
            9   X   Cl   25.9848  -14.9677
            10  N2b N    23.5414  -13.5791
            11  C2y C    24.7369  -12.8887
            12  N1x N    24.7369  -11.4889
            13  N1x N    26.0682  -13.3213
            14  C1x C    26.8911  -12.1888
            15  C1x C    26.0682  -11.0563
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   12  15 1


entry: D00605
name: --- - Guanabenz acetate (JP15/USP) - Wytensin (TN)
formula: C8H8Cl2N4. C2H4O2
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        18
            1   C8y C    35.6331  -15.6265
            2   C8y C    35.6273  -17.0132
            3   C8y C    36.8385  -14.9186
            4   C2b C    34.4221  -14.9243
            5   C8x C    36.8385  -17.7154
            6   X   Cl   34.4162  -17.7154
            7   C8x C    38.0497  -15.6207
            8   X   Cl   36.8326  -13.5144
            9   N2b N    33.2109  -15.6265
            10  C8x C    38.0497  -17.0132
            11  N1b N    31.9998  -14.9243
            12  C2c C    30.7828  -15.6265
            13  N2a N    30.7828  -17.0250
            14  N1a N    29.5716  -14.9243
            15  C6a C    25.7100  -15.9541
            16  C1a C    24.4988  -16.6622
            17  O6a O    25.7041  -14.5498
            18  O6a O    26.9270  -16.6622
BOND        17
            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    9  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14    7  10 2
            15   15  16 1
            16   15  17 2
            17   15  18 1


entry: D00606
name: --- - Guanfacine hydrochloride (JAN/USP) - Tenex (TN)
formula: C9H9Cl2N3O. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        16
            1   C8y C    24.2186  -16.1239
            2   C1b C    23.0015  -15.4193
            3   C8y C    24.2070  -17.5156
            4   C8y C    25.4239  -15.4134
            5   C5a C    21.7961  -16.1239
            6   C8x C    25.4239  -18.2144
            7   X   Cl   22.9956  -18.2087
            8   C8x C    26.6353  -16.1122
            9   X   Cl   25.4182  -14.0101
            10  N1b N    20.5848  -15.4193
            11  O5a O    21.7961  -17.5215
            12  C8x C    26.6353  -17.5156
            13  C2c C    19.3677  -16.1239
            14  N1a N    18.1565  -15.4193
            15  N2a N    19.3677  -17.5215
            16  X   Cl   29.0752  -16.4966
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    8  12 1


entry: D00607
name: --- - Guanadrel sulfate (USP) - Hylorel (TN)
formula: (C10H19N3O2)2. H2SO4
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        35
            1   C1y C    31.3600  -15.5400
            2   C1b C    30.1000  -16.2400
            3   N1b N    28.9100  -15.4000
            4   C2c C    27.5100  -16.1700
            5   N1a N    26.2500  -15.3300
            6   N2a N    27.5100  -17.7100
            7   C1x C    31.3600  -14.1400
            8   O2x O    32.6900  -15.9600
            9   C1z C    33.5300  -14.8400
            10  O2x O    32.6900  -13.7200
            11  C1x C    34.2300  -16.0300
            12  C1x C    35.6300  -16.0300
            13  C1x C    36.3300  -14.8400
            14  C1x C    35.6300  -13.5800
            15  C1x C    34.2300  -13.5800
            16  S4a S    40.0820  -15.5800
            17  O3c O    40.0820  -14.1800
            18  O3c O    40.0820  -16.9800
            19  O1d O    38.6819  -15.5800
            20  O1d O    41.4819  -15.5800
            21  C1y C    31.3600  -15.5400
            22  C1b C    30.1000  -16.2400
            23  N1b N    28.9100  -15.4000
            24  C2c C    27.5100  -16.1700
            25  N1a N    26.2500  -15.3300
            26  N2a N    27.5100  -17.7100
            27  C1x C    31.3600  -14.1400
            28  O2x O    32.6900  -13.7200
            29  C1z C    33.5300  -14.8400
            30  O2x O    32.6900  -15.9600
            31  C1x C    34.2300  -16.0300
            32  C1x C    35.6300  -16.0300
            33  C1x C    36.3300  -14.8400
            34  C1x C    35.6300  -13.5800
            35  C1x C    34.2300  -13.5800
BOND        36
            1    16  17 2
            2    16  18 2
            3    16  19 1
            4    16  20 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     4   6 2
            10    1   7 1
            11    1   8 1
            12    8   9 1
            13    9  10 1
            14    7  10 1
            15    9  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20    9  15 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   21  27 1
            27   21  30 1
            28   30  29 1
            29   29  28 1
            30   27  28 1
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   29  35 1


entry: D00608
name: --- - Doxazosin mesilate (JAN) - Doxazosin mesylate (USAN) - Cardura (TN)
formula: C23H25N5O5. CH4SO3
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        38
            1   C8y C    31.6040  -15.7396
            2   C8y C    31.5972  -17.1405
            3   N5x N    30.3332  -15.0390
            4   C8x C    32.7548  -15.0458
            5   C8x C    32.7415  -17.8476
            6   C8y C    30.3131  -17.8410
            7   C8y C    29.1124  -15.7328
            8   C8y C    33.9624  -15.7529
            9   C8y C    33.9556  -17.1539
            10  N5x N    29.1057  -17.1339
            11  N1a N    30.3131  -19.2419
            12  N1y N    27.8983  -15.0325
            13  O2a O    35.1764  -15.0592
            14  O2a O    35.1698  -17.8609
            15  C1x C    26.6841  -15.7195
            16  C1x C    27.9049  -13.6249
            17  C1a C    36.3905  -15.7663
            18  C1a C    36.3839  -17.1672
            19  C1x C    25.4765  -15.0191
            20  C1x C    26.6974  -12.9243
            21  N1y N    25.4899  -13.6249
            22  C5a C    24.2756  -12.9177
            23  C1y C    23.0549  -13.6115
            24  O5a O    24.2824  -11.5167
            25  O2x O    21.8407  -12.9044
            26  C1x C    23.0484  -15.0123
            27  C8y C    20.6266  -13.6047
            28  O2x O    21.8341  -15.7061
            29  C8y C    20.6200  -15.0058
            30  C8x C    19.4191  -12.8976
            31  C8x C    19.4191  -15.6995
            32  C8x C    18.1984  -13.6047
            33  C8x C    18.1984  -15.0058
            34  S4a S    22.5632  -18.8794
            35  C1a C    21.1692  -18.8727
            36  O1d O    23.9576  -18.8794
            37  O3c O    22.5567  -17.4851
            38  O3c O    22.5567  -20.2737
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34    8   9 1
            35   20  21 1
            36   28  29 1
            37   32  33 2
            38   34  35 1
            39   34  36 1
            40   34  37 2
            41   34  38 2


entry: D00609
name: --- - Prazosin hydrochloride (JAN/USP) - Minipress (TN)
formula: C19H21N5O4. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        29
            1   C8y C    24.6129  -20.0098
            2   C8y C    24.6129  -18.6029
            3   C8x C    25.8389  -20.7162
            4   C8y C    23.4044  -20.7162
            5   N5x N    23.4044  -17.9197
            6   C8x C    25.8389  -17.9197
            7   C8y C    27.0415  -20.0098
            8   N5x N    22.1958  -20.0098
            9   N1a N    23.4044  -22.1174
            10  C8y C    22.1958  -18.6029
            11  C8y C    27.0415  -18.6029
            12  O2a O    28.2734  -20.7162
            13  N1y N    20.9873  -17.9197
            14  O2a O    28.2734  -17.9197
            15  C1a C    29.4762  -20.0039
            16  C1x C    20.9873  -16.5244
            17  C1x C    19.7671  -18.6029
            18  C1a C    29.4762  -18.6144
            19  C1x C    19.7671  -15.8179
            20  C1x C    18.5585  -17.9197
            21  N1y N    18.5585  -16.5244
            22  C5a C    17.3326  -15.8179
            23  C8y C    16.1181  -16.5244
            24  O5a O    17.3326  -14.4109
            25  C8x C    15.7444  -17.8555
            26  O2x O    14.9622  -15.7420
            27  C8x C    14.3141  -17.8963
            28  C8x C    13.8529  -16.6003
            29  X   Cl   33.2409  -19.2158
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2


entry: D00610
name: --- - Terazosin hydrochloride (JAN/USAN) - Hytrin (TN)
formula: C19H25N5O4. 2H2O. HCl
activity: Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        31
            1   C8y C    25.1916  -19.6823
            2   C8y C    25.1916  -18.2748
            3   C8x C    26.4216  -20.3920
            4   C8y C    23.9853  -20.3920
            5   N5x N    23.9853  -17.5947
            6   C8x C    26.4216  -17.5947
            7   C8y C    27.6221  -19.6823
            8   N5x N    22.7788  -19.6823
            9   N1a N    23.9853  -21.7935
            10  C8y C    22.7788  -18.2748
            11  C8y C    27.6221  -18.2748
            12  O2a O    28.8523  -20.3920
            13  N1y N    21.5665  -17.5947
            14  O2a O    28.8523  -17.5947
            15  C1a C    30.0586  -19.6763
            16  C1x C    21.5665  -16.1990
            17  C1x C    20.3484  -18.2748
            18  C1a C    30.0586  -18.2867
            19  C1x C    20.3484  -15.4895
            20  C1x C    19.1419  -17.5947
            21  N1y N    19.1419  -16.1990
            22  C5a C    17.9119  -15.4895
            23  C1y C    16.6996  -16.1990
            24  O5a O    17.9119  -14.0820
            25  C1x C    16.3269  -17.5297
            26  O2x O    15.5464  -15.4185
            27  C1x C    14.8959  -17.5712
            28  C1x C    14.4346  -16.2760
            29  O0  O    35.4875  -18.8485
            30  X   Cl   34.7900  -16.5200
            31  O0  O    35.4875  -18.8485
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 1


entry: D00611
name: --- - Mecamylamine hydrochloride (USP) - Inversine (TN)
formula: C11H21N. HCl
activity: Antihypertensive
remark: Therapeutic category: 2141
kcf:
ATOM        13
            1   C1z C    24.5931  -18.6687
            2   C1y C    23.3666  -17.9621
            3   C1z C    24.5931  -20.0821
            4   C1x C    22.9112  -19.3169
            5   C1x C    22.1346  -18.6687
            6   C1y C    23.3551  -20.6894
            7   C1x C    22.1346  -20.0821
            8   C1a C    25.7844  -17.9798
            9   C1a C    25.7514  -20.8042
            10  C1a C    24.5931  -21.4852
            11  N1b N    24.5931  -17.2655
            12  C1a C    25.7847  -16.5771
            13  X   Cl   29.3301  -19.5301
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    3   9 1
            11    3  10 1
            12    1  11 1
            13   11  12 1


entry: D00612
name: --- - Trimetaphan camsilate (JAN) - Trimetaphan camsylate - Arfonad (TN)
formula: C22H25N2OS. C10H15O4S
activity: Antihypertensive
remark: Therapeutic category: 2141
kcf:
ATOM        41
            1   C1y C    19.2886  -16.3960
            2   C1y C    20.0479  -15.2220
            3   C1y C    17.9334  -16.0339
            4   N1y N    20.1647  -17.4826
            5   N1y N    21.4673  -15.5899
            6   C1x C    19.1660  -14.1355
            7   S2x S    17.9333  -14.6262 #+
            8   C1x C    16.6191  -16.5304
            9   C5x C    21.4674  -16.9861
            10  C1b C    20.1473  -18.8785
            11  C1b C    22.6122  -14.8949
            12  C1x C    16.5081  -14.2581
            13  C1x C    15.7371  -15.4381
            14  O5x O    22.6415  -17.7453
            15  C8y C    21.3505  -19.5912
            16  C8y C    23.8213  -15.5958
            17  C8x C    21.3331  -20.9814
            18  C8x C    22.5654  -18.8960
            19  C8x C    23.8213  -16.9918
            20  C8x C    25.0305  -14.9006
            21  C8x C    22.5363  -21.6941
            22  C8x C    23.7688  -19.6086
            23  C8x C    25.0305  -17.6928
            24  C8x C    26.2396  -15.5958
            25  C8x C    23.7571  -21.0048
            26  C8x C    26.2396  -16.9918
            27  C1z C    32.5073  -18.2243
            28  C1z C    31.9115  -16.1157
            29  C5x C    33.6463  -18.7910
            30  C1x C    31.2864  -18.8318
            31  C1b C    31.8707  -19.5211
            32  C1y C    32.8520  -17.0853
            33  C1a C    32.4197  -14.7488
            34  C1a C    30.8543  -15.3212
            35  C1x C    34.1137  -17.8097
            36  O5x O    34.0961  -20.1285
            37  C1x C    31.8590  -17.7920
            38  S4a S    30.4921  -19.5270
            39  O3c O    29.8671  -20.7653
            40  O3c O    29.7385  -18.3761
            41  O0  O    31.5260  -20.6601 #-
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 2
            25   23  26 2
            26    5   9 1
            27    6   7 1
            28   12  13 1
            29   22  25 1
            30   24  26 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   27  31 1
            35   28  32 1
            36   28  33 1
            37   28  34 1
            38   29  35 1
            39   29  36 2
            40   30  37 1
            41   31  38 1
            42   38  39 2
            43   38  40 2
            44   38  41 1
            45   32  35 1
            46   32  37 1


entry: D00613
name: --- - Fenoldopam mesylate (USP) - Corlopam (TN)
formula: C16H16ClNO3. CH4SO3
activity: Antihypertensive; Dopamine agonist
remark: Therapeutic category: 2149
kcf:
ATOM        26
            1   S4a S    31.7100  -11.1300
            2   C1a C    30.3100  -11.1300
            3   O1d O    33.1100  -11.1300
            4   O3c O    31.7100   -9.7300
            5   O3c O    31.7100  -12.5300
            6   C1x C    25.6900  -14.9800
            7   C8y C    24.8500  -13.8600
            8   C8y C    25.2000  -12.5300
            9   C1y C    26.4600  -11.9700
            10  C1x C    27.0900  -14.9800
            11  C1x C    27.7200  -12.6000
            12  N1x N    28.0000  -13.9300
            13  C8x C    24.1500  -11.5500
            14  C8y C    22.8200  -11.9700
            15  C8y C    22.4700  -13.3000
            16  C8y C    23.5200  -14.2800
            17  O1a O    21.1400  -13.7200
            18  O1a O    21.8063  -11.0044
            19  X   Cl   23.2110  -15.6455
            20  C8y C    26.4600  -10.5700
            21  C8x C    27.6724   -9.8700
            22  C8x C    27.6724   -8.4700
            23  C8y C    26.4600   -7.7700
            24  C8x C    25.2476   -8.4700
            25  C8x C    25.2476   -9.8700
            26  O1a O    26.4600   -6.3700
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     8   9 1
            6     6  10 1
            7     9  11 1
            8     7   8 1
            9    10  12 1
            10    6   7 1
            11   11  12 1
            12    8  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  16 2
            17   15  17 1
            18   14  18 1
            19   16  19 1
            20    9  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1


entry: D00615
name: --- - Amlodipine besilate (JAN) - Amlodipine besylate (USAN) - Norvasc (TN)
formula: C20H25ClN2O5. C6H6O3S
activity: Anti-anginal; Antihypertensive
remark: Therapeutic category: 2171
kcf:
ATOM        38
            1   C8y C    29.5695  -18.6304
            2   C8x C    28.3142  -19.3278
            3   C8x C    30.7550  -19.3278
            4   S4a S    29.5698  -17.2357
            5   C8x C    28.3142  -20.6528
            6   C8x C    30.7550  -20.6528
            7   O1d O    29.5698  -15.8409
            8   O3c O    28.1750  -17.2357
            9   O3c O    30.9645  -17.2357
            10  C8x C    29.5695  -21.3502
            11  C1y C    19.3368  -16.0762
            12  C2y C    20.5198  -15.3803
            13  C2y C    18.1539  -15.3803
            14  C8y C    19.3368  -18.4421
            15  C2y C    20.5198  -13.9886
            16  C7a C    21.7028  -16.0762
            17  C2y C    18.1539  -13.9886
            18  C7a C    16.9709  -16.0066
            19  C8y C    20.5198  -19.1380
            20  C8x C    18.1539  -19.1380
            21  N1x N    19.3368  -13.2927
            22  C1b C    21.7028  -13.2927
            23  O7a O    22.8858  -15.3803
            24  O7a O    21.7028  -17.3983
            25  C1a C    16.9709  -13.2927
            26  O7a O    15.7879  -15.3803
            27  O7a O    16.9709  -17.3983
            28  C8x C    20.5198  -20.4601
            29  X   Cl   21.7028  -18.4421
            30  C8x C    18.1539  -20.4601
            31  O2a O    22.8858  -13.9886
            32  C1b C    24.0687  -16.0762
            33  C1a C    14.6049  -16.0066
            34  C8x C    19.3368  -21.1560
            35  C1b C    24.0687  -13.2927
            36  C1a C    25.2517  -15.3803
            37  C1b C    25.2517  -13.9886
            38  N1a N    26.4347  -13.2927
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    6  10 2
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   18  27 2
            27   19  28 2
            28   19  29 1
            29   20  30 1
            30   22  31 1
            31   23  32 1
            32   26  33 1
            33   28  34 1
            34   31  35 1
            35   32  36 1
            36   35  37 1
            37   37  38 1
            38   17  21 1
            39   30  34 2


entry: D00616
name: --- - Diltiazem hydrochloride (JP15/USP) - Cardizem (TN)
formula: C22H26N2O4S. HCl
activity: Vasodilator [coronary]
remark: Therapeutic category: 2171
kcf:
ATOM        30
            1   C5x C    26.2434  -16.0394
            2   C1y C    25.4013  -14.9298
            3   C1y C    25.7365  -13.5730
            4   S2x S    26.9975  -12.9949
            5   N1y N    27.6492  -16.0646
            6   C8y C    28.2511  -13.6172
            7   C8y C    28.5376  -14.9859
            8   C8x C    29.8688  -15.4230
            9   C8x C    30.9130  -14.4886
            10  C8x C    30.6266  -13.1199
            11  C8x C    29.2952  -12.6828
            12  O5x O    25.5217  -17.2390
            13  C1b C    28.3273  -17.2894
            14  C8y C    24.7294  -12.6046
            15  C8x C    24.7294  -11.2046
            16  C8x C    23.5170  -10.5046
            17  C8y C    22.3045  -11.2046
            18  C8x C    22.3045  -12.6046
            19  C8x C    23.5170  -13.3046
            20  O2a O    21.1094  -10.5143
            21  C1a C    19.9260  -11.1974
            22  O7a O    24.0425  -15.2100
            23  C7a C    23.6044  -16.5300
            24  C1a C    22.2214  -16.8149
            25  O7a O    24.5233  -17.5636
            26  C1b C    29.7498  -17.3149
            27  N1c N    30.4175  -18.5206
            28  C1a C    31.8500  -18.5456
            29  C1a C    29.6920  -19.7271
            30  X   Cl   24.6400  -19.5300
BOND        31
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 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    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1


entry: D00617
name: --- - Nicardipine hydrochloride (JP15/USAN) - Cardene (TN)
formula: C26H29N3O6. HCl
activity: Vasodilator
remark: Therapeutic category: 2149
kcf:
ATOM        36
            1   C1y C    19.9164  -15.4819
            2   C8y C    19.9164  -16.8638
            3   C2y C    21.1058  -14.7939
            4   C2y C    18.7210  -14.7939
            5   C8x C    21.1175  -17.5519
            6   C8x C    18.7327  -17.5519
            7   C2y C    21.1058  -13.4118
            8   C7a C    22.3071  -15.4819
            9   C2y C    18.7210  -13.4118
            10  C7a C    17.5256  -15.4877
            11  C8y C    21.1234  -18.9280
            12  C8x C    18.7327  -18.9339
            13  N1x N    19.9164  -12.7238
            14  C1a C    22.3071  -12.7238
            15  O7a O    23.5024  -14.7939
            16  O7a O    22.3071  -16.8638
            17  C1a C    17.5256  -12.7238
            18  O7a O    16.3244  -14.7939
            19  O7a O    17.5256  -16.8638
            20  C8x C    19.9280  -19.6220
            21  N2b N    22.3245  -19.6220 #+
            22  C1b C    24.6976  -15.4819
            23  C1a C    15.1290  -15.4877
            24  O3a O    23.8231  -18.6598
            25  O0  O    22.3536  -21.3130 #-
            26  C1b C    25.8989  -14.7880
            27  N1c N    27.0884  -15.4819
            28  C1b C    28.2837  -14.7880
            29  C1a C    27.0943  -16.8638
            30  C8y C    29.4791  -15.4760
            31  C8x C    29.4791  -16.8581
            32  C8x C    30.6804  -14.7880
            33  C8x C    30.6804  -17.5461
            34  C8x C    31.8757  -15.4760
            35  C8x C    31.8757  -16.8581
            36  X   Cl   35.0069  -16.2400
BOND        37
            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 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35    9  13 1
            36   12  20 2
            37   34  35 1


entry: D00618
name: --- - Nisoldipine (JAN/USAN) - Sular (TN)
formula: C20H24N2O6
activity: Vasodilator [coronary]
remark: Same as: C07699 Therapeutic category: 2171
kcf:
ATOM        28
            1   C1y C    23.9681  -15.8359
            2   C8y C    23.9564  -18.2346
            3   C2y C    25.1147  -15.1866
            4   C2y C    22.8213  -15.1866
            5   C8y C    22.8038  -18.8958
            6   C8x C    25.0972  -18.8958
            7   C2y C    25.1147  -13.8642
            8   C7a C    26.2614  -15.8359
            9   C2y C    22.8213  -13.8642
            10  C7a C    21.6862  -15.8359
            11  C8x C    22.8038  -20.2063
            12  N2b N    21.6805  -18.2346 #+
            13  C8x C    25.0972  -20.2063
            14  N1x N    23.9681  -13.2032
            15  C1a C    26.2614  -13.2032
            16  O7a O    27.3965  -15.1866
            17  O7a O    26.2614  -17.1640
            18  C1a C    21.6862  -13.2032
            19  O7a O    20.5454  -15.1866
            20  O7a O    21.6922  -17.0644
            21  C8x C    23.9564  -20.8790
            22  C1b C    28.5314  -15.8359
            23  C1a C    19.4046  -15.8359
            24  C1c C    29.6664  -15.1806
            25  C1a C    30.8073  -15.8301
            26  C1a C    29.6605  -13.8642
            27  O0  O    20.4917  -18.9072 #-
            28  O3a O    23.0904  -17.1047
BOND        29
            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 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   16  22 1
            22   19  23 1
            23   22  24 1
            24   24  25 1
            25   24  26 1
            26    9  14 1
            27   13  21 2
            28   12  27 1
            29   12  28 2


entry: D00619
name: --- - Verapamil hydrochloride (JP15/USP) - Calan (TN) - Vasolan (TN)
formula: C27H38N2O4. HCl
activity: Anti-anginal; Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129 2171
kcf:
ATOM        34
            1   C1d C    21.2610  -18.3478
            2   C8y C    20.0604  -19.0472
            3   C1b C    22.4731  -19.0413
            4   C1c C    21.3019  -16.9957
            5   C8x C    18.8483  -18.3478
            6   C8x C    20.0604  -20.4457
            7   C1b C    23.6853  -18.3419
            8   C1a C    22.5142  -16.2848
            9   C1a C    20.0955  -16.2964
            10  C8y C    17.6362  -19.0472
            11  C8x C    18.8483  -21.1509
            12  C1b C    24.8917  -19.0296
            13  C8y C    17.6362  -20.4457
            14  O2a O    16.4183  -18.3478
            15  N1c N    26.1038  -18.3361
            16  O2a O    16.4183  -21.1509
            17  C1a C    15.2061  -19.0472
            18  C1b C    27.3159  -19.0239
            19  C1a C    26.1038  -16.8851
            20  C1a C    15.2061  -20.4515
            21  C1b C    28.5280  -18.3302
            22  C8y C    29.7284  -19.0180
            23  C8x C    30.9407  -18.3185
            24  C8x C    29.7345  -20.4107
            25  C8y C    32.1471  -19.0122
            26  C8x C    30.9464  -21.1101
            27  C8y C    32.1529  -20.4049
            28  O2a O    33.3592  -18.3070
            29  O2a O    33.3708  -21.1042
            30  C1a C    34.5772  -19.0005
            31  C1a C    34.5828  -20.3991
            32  C3b C    21.2610  -19.7452
            33  N3a N    21.2610  -21.1427
            34  X   Cl   31.2200  -23.3100
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: D00620
name: --- - Benazepril hydrochloride (JAN/USAN) - Lotensin (TN)
formula: C24H28N2O5. HCl
activity: Enzyme inhibitor [angiotensin-converting]
remark: Therapeutic category: 2144
comment: Component of Amlodipine (TN)
kcf:
ATOM        32
            1   C1x C    23.3231  -19.6615
            2   C8y C    22.4372  -18.5840
            3   C8y C    22.7197  -17.2133
            4   N1y N    23.9591  -16.5857
            5   C1x C    24.7308  -19.7019
            6   C5x C    25.2377  -17.1596
            7   C1y C    25.5777  -18.5180
            8   C8x C    21.6743  -16.2838
            9   C8x C    20.3466  -16.7242
            10  C8x C    20.0641  -18.0949
            11  C8x C    21.1095  -19.0246
            12  C1b C    23.9262  -15.1817
            13  C6a C    25.1248  -14.4519
            14  O6a O    26.3615  -15.1276
            15  O6a O    25.1625  -13.0836
            16  O5x O    26.3330  -16.2423
            17  N1b N    26.9766  -18.5180
            18  C1c C    27.6929  -19.7595
            19  C1b C    29.1069  -19.7602
            20  C7a C    27.0102  -20.9405
            21  C1b C    29.8213  -18.5252
            22  C8y C    31.2056  -18.5264
            23  O7a O    25.6102  -20.9399
            24  O7a O    27.6989  -22.1343
            25  C1b C    29.1070  -22.1349
            26  C1a C    29.7937  -23.3254
            27  C8x C    31.9096  -19.7481
            28  C8x C    33.3085  -19.7492
            29  C8x C    34.0091  -18.5383
            30  C8x C    33.3051  -17.3167
            31  C8x C    31.9062  -17.3155
            32  X   Cl   34.6331  -22.3162
BOND        33
            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    4  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 2
            18    7  17 1 #Up
            19   17  18 1
            20   18  19 1 #Up
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 2
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   22  31 1


entry: D00621
name: --- - Enalapril maleate (JAN/USP) - Vasotec (TN) - Renivace (TN)
formula: C20H28N2O5. C4H4O4
activity: Antihypertensive
remark: Therapeutic category: 2144 2179
kcf:
ATOM        35
            1   N1y N    30.6132  -16.0047
            2   C1x C    30.6011  -14.5972
            3   C5a C    29.4025  -16.7276
            4   C1y C    31.9477  -16.4196
            5   C1x C    31.9318  -14.1523
            6   C1c C    28.1801  -16.0341
            7   O5a O    29.4201  -18.1324
            8   C1x C    32.7630  -15.2776
            9   N1b N    26.9870  -16.7571
            10  C1a C    28.1684  -14.6294
            11  C1c C    25.7645  -16.0576
            12  C1b C    24.5538  -16.7806
            13  C7a C    25.7527  -14.6588
            14  C1b C    23.3372  -16.0871
            15  O7a O    24.5303  -13.9770
            16  O7a O    26.9458  -13.9535
            17  C8y C    22.1264  -16.8099
            18  C8x C    20.8948  -16.1226
            19  C8x C    19.6927  -16.8403
            20  C8x C    19.6432  -18.2401
            21  C8x C    20.9448  -18.9274
            22  C8x C    22.1469  -18.2098
            23  C1b C    23.2951  -14.7129
            24  C1a C    22.0792  -14.0328
            25  C6a C    31.9477  -17.8196
            26  O6a O    30.7012  -18.5388
            27  O6a O    33.1518  -18.5153
            28  C2b C    38.6529  -14.8470
            29  C2b C    37.0191  -14.8528
            30  C6a C    39.3289  -16.0166
            31  C6a C    36.3431  -16.0284
            32  O6a O    38.6589  -17.1920
            33  O6a O    40.6924  -16.0049
            34  O6a O    34.9855  -16.0284
            35  O6a O    37.0308  -17.2038
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   15  23 1
            25   23  24 1
            26    4  25 1 #Up
            27   25  26 2
            28   25  27 1
            29   28  29 2
            30   28  30 1
            31   29  31 1
            32   30  32 1
            33   30  33 2
            34   31  34 1
            35   31  35 2


entry: D00622
name: --- - Fosinopril sodium (USAN) - Monopril (TN)
formula: C30H45NO7P. Na
activity: Antihypertensive; Enzyme inhibitors [angiotensin-converting]
remark: Therapeutic category: 2144
kcf:
ATOM        40
            1   C8x C    22.9283  -14.6098
            2   C8x C    22.9283  -16.0078
            3   C8x C    24.1167  -16.7069
            4   C8x C    25.3749  -16.0078
            5   C8y C    25.3749  -14.6098
            6   C8x C    24.1167  -13.9107
            7   C1b C    26.5633  -13.9107
            8   C1b C    27.8216  -14.6098
            9   C1b C    29.0099  -13.9107
            10  C1b C    30.1983  -14.6098
            11  P1a P    31.4565  -13.9107
            12  C1b C    32.6449  -14.6098
            13  C5a C    33.8332  -13.9107
            14  N1y N    35.0915  -14.6098
            15  O3b O    31.4565  -12.4428
            16  O5a O    33.8332  -12.5127
            17  C1x C    35.5109  -15.9379
            18  C1y C    36.9090  -15.9379
            19  C1x C    37.3284  -14.6098
            20  C1y C    36.2099  -13.7709
            21  C1y C    37.6080  -17.1962
            22  C1x C    36.9090  -18.3845
            23  C1x C    37.6080  -19.5729
            24  C1x C    39.0061  -19.5729
            25  C1x C    39.7051  -18.3845
            26  C1x C    39.0061  -17.1962
            27  C6a C    36.2099  -12.3729
            28  O0  O    37.3983  -11.6738 #-
            29  O6a O    35.0216  -11.6738
            30  O2b O    31.4565  -15.4486
            31  C1c C    31.4565  -16.8467
            32  O7a O    30.2682  -17.5457
            33  C1c C    32.6449  -17.5457
            34  C1a C    33.8332  -16.8467
            35  C1a C    32.6449  -18.9438
            36  C7a C    29.0798  -16.8467
            37  C1b C    27.8915  -17.5457
            38  O7a O    29.0798  -15.4486
            39  C1a C    26.7031  -16.8467
            40  Z   Na   38.9362  -11.6738 #+
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   32  36 1
            39   36  37 1
            40   36  38 2
            41   37  39 1


entry: D00623
name: --- - Moexipril hydrochloride (USAN) - Univasc (TN)
formula: C27H34N2O7. HCl
activity: Antihypertensive; Enzyme inhibitor [anagiotensin-converting]
remark: Therapeutic category: 2144
kcf:
ATOM        37
            1   C8y C    27.9060  -17.6765
            2   C8y C    27.9060  -16.2768
            3   C1x C    26.7072  -18.3734
            4   C8x C    29.1167  -18.3734
            5   C1x C    26.6953  -15.5799
            6   C8x C    29.1109  -15.5741
            7   N1y N    25.4907  -17.6883
            8   C8y C    30.3274  -17.6705
            9   C1y C    25.4847  -16.2828
            10  C8y C    30.3274  -16.2768
            11  C5a C    24.2800  -18.3852
            12  O2a O    31.5380  -18.3674
            13  C6a C    25.4729  -14.8890
            14  O2a O    31.5321  -15.5741
            15  C1c C    23.0633  -17.6883
            16  O5a O    24.2858  -19.7908
            17  C1a C    32.7487  -17.6705
            18  O6a O    26.6777  -14.1745
            19  O6a O    24.2504  -14.1979
            20  C1a C    32.7487  -16.2709
            21  N1b N    21.8468  -18.3852
            22  C1a C    23.0693  -16.2828
            23  C1c C    20.6420  -17.6942
            24  C1b C    19.4255  -18.3970
            25  C7a C    20.6361  -16.2886
            26  C1b C    18.2088  -17.7120
            27  O7a O    21.8468  -15.5859
            28  O7a O    19.4137  -15.5917
            29  C8y C    16.9981  -18.3970
            30  C1b C    21.8408  -14.1861
            31  C8x C    16.9981  -19.8144
            32  C8x C    15.7934  -17.7120
            33  C1a C    20.6302  -13.4892
            34  C8x C    15.7934  -20.5229
            35  C8x C    14.5710  -18.3970
            36  C8x C    14.5710  -19.8144
            37  X   Cl   36.0853  -16.8969
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   34  36 1
            36    7   9 1
            37    8  10 1
            38   35  36 2


entry: D00626
name: --- - Candesartan cilexetil (JAN/USAN) - Atacand (TN)
formula: C33H34N6O6
activity: Antagonist [angiotensin II receptor]; Antihypertensive
remark: Same as: C07709 Therapeutic category: 2149
kcf:
ATOM        45
            1   C8x C    18.8425  -15.7831
            2   C8x C    18.8425  -14.3745
            3   C8x C    20.0398  -13.6702
            4   C8y C    21.3075  -14.3745
            5   C8y C    21.3075  -15.7831
            6   C8y C    20.0398  -16.4874
            7   N5x N    22.6457  -13.9519
            8   C8y C    23.4204  -15.0788
            9   N4y N    22.6457  -16.2057
            10  O2a O    24.8290  -15.0788
            11  C1b C    25.5333  -13.8815
            12  C7a C    20.0398  -17.8960
            13  O7a O    18.8425  -18.6003
            14  O7a O    21.2371  -18.6003
            15  C1b C    23.0682  -17.5438
            16  C8y C    24.4768  -17.5438
            17  C8x C    25.1811  -16.3465
            18  C8x C    26.5897  -16.3465
            19  C8y C    27.2940  -17.5438
            20  C8x C    26.5897  -18.7411
            21  C8x C    25.1811  -18.7411
            22  C8y C    28.7026  -17.5438
            23  C8y C    29.4069  -16.3465
            24  C8x C    30.8155  -16.3465
            25  C8x C    31.5198  -17.5438
            26  C8x C    30.8155  -18.7411
            27  C8x C    29.4069  -18.7411
            28  C1a C    24.8290  -12.6842
            29  C8y C    28.7026  -15.1492
            30  N5x N    27.2940  -15.1492
            31  N5x N    26.8714  -13.8111
            32  N5x N    27.9983  -12.9659
            33  N4x N    29.1252  -13.8111
            34  C1c C    17.6236  -17.9097
            35  O7a O    16.4247  -18.6150
            36  C7a C    15.2279  -17.9369
            37  O7a O    14.0525  -18.6284
            38  C1y C    12.8442  -17.9437
            39  C1a C    17.6124  -16.5203
            40  O7a O    15.2861  -16.5207
            41  C1x C    12.8333  -16.5202
            42  C1x C    11.6156  -15.8295
            43  C1x C    10.4085  -16.5387
            44  C1x C    10.4194  -17.9622
            45  C1x C    11.6371  -18.6529
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13    6  12 1
            14   12  13 1
            15   12  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  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   11  28 1
            32   23  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   29  33 1
            38   13  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   34  39 1
            44   36  40 2
            45   38  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   38  45 1


entry: D00628
name: --- - Secalciferol (JAN/USAN) - Osteo D (TN)
formula: C27H44O3
activity: Regulator [calcium]
remark: Same as: C07712 Therapeutic category: 3112
kcf:
ATOM        30
            1   C1z C    25.7951  -17.3943
            2   C1y C    25.8592  -18.7625
            3   C1y C    26.9820  -16.7160
            4   C1x C    24.6082  -16.7101
            5   C2y C    24.6082  -19.4524
            6   C1x C    28.1630  -18.7742
            7   C1x C    28.1690  -17.4060
            8   C1c C    26.9178  -15.3419
            9   C1x C    23.4270  -17.3943
            10  C2b C    24.6139  -20.8206
            11  C1x C    23.4270  -18.7625
            12  C1b C    28.1807  -14.6636
            13  C1a C    25.8068  -14.6519
            14  C2b C    23.4329  -21.5106
            15  C1b C    29.3676  -15.3536
            16  C2y C    22.2400  -20.8264
            17  C1c C    30.5546  -14.6753
            18  C2y C    22.2400  -19.4641
            19  C1x C    21.0531  -21.5223
            20  C1d C    31.7415  -15.3653
            21  O1a O    30.5603  -13.3014
            22  C1x C    21.0473  -18.7799
            23  C2a C    22.2458  -18.1251
            24  C1y C    19.8721  -20.8381
            25  C1a C    32.9284  -14.6813
            26  C1a C    31.6773  -16.7745
            27  O1a O    32.9225  -16.1488
            28  C1x C    19.8662  -19.4699
            29  O1a O    18.6618  -21.5340
            30  C1a C    25.7951  -15.9943
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1 #Up
            29    6   7 1
            30    9  11 1
            31   24  28 1
            32    1  30 1 #Up


entry: D00631
name: --- - Bepridil hydrochloride (JAN/USAN) - Vascor (TN)
formula: C24H34N2O. H2O. HCl
activity: Vasodilator
remark: Therapeutic category: 2129
kcf:
ATOM        29
            1   N1c N    23.4624  -19.3400
            2   C1b C    24.6731  -20.0358
            3   C1b C    22.2518  -20.0418
            4   C1c C    25.8837  -19.3400
            5   C8y C    21.0411  -19.3400
            6   N1y N    27.1003  -20.0358
            7   C1b C    25.8837  -17.9363
            8   C8x C    19.8305  -20.0418
            9   C8x C    21.0411  -17.9421
            10  C1x C    28.2348  -19.2112
            11  C1x C    27.5330  -21.3693
            12  O2a O    27.0944  -17.2402
            13  C8x C    18.6141  -19.3400
            14  C8x C    19.8305  -17.2402
            15  C1x C    29.3695  -20.0358
            16  C1x C    28.9309  -21.3693
            17  C1b C    28.3108  -17.9363
            18  C8x C    18.6141  -17.9421
            19  C1c C    29.5214  -17.2345
            20  C1a C    30.7321  -17.9363
            21  C1a C    29.5214  -15.8367
            22  C8y C    23.4599  -17.9200
            23  C8x C    24.6637  -17.2222
            24  C8x C    24.6612  -15.8222
            25  C8x C    23.4475  -15.1243
            26  C8x C    22.2437  -15.8222
            27  C8x C    22.2462  -17.2222
            28  O0  O    36.0999  -19.7939
            29  X   Cl   33.2761  -19.7939
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   14  18 1
            22   15  16 1
            23    1  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1


entry: D00632
name: --- - Dobutamine hydrochloride (JP15/USP) - Dobutrex (TN)
formula: C18H23NO3. HCl
activity: Cardiotonic
remark: Therapeutic category: 2119
kcf:
ATOM        23
            1   C8y C    33.0803  -15.7788
            2   C8x C    34.2973  -15.0858
            3   C8x C    33.1444  -17.1820
            4   C1b C    31.8691  -15.0800
            5   C8y C    35.5083  -15.7904
            6   C8x C    34.2856  -17.8866
            7   C1b C    30.6522  -15.7788
            8   C8y C    35.5026  -17.1879
            9   O1a O    36.7252  -15.0974
            10  N1b N    29.4411  -15.0858
            11  O1a O    36.7136  -17.8923
            12  C1c C    28.2359  -15.7845
            13  C1b C    27.0189  -15.0858
            14  C1a C    28.2359  -17.1820
            15  C1b C    25.8079  -15.7845
            16  C8y C    24.5909  -15.0858
            17  C8x C    23.3856  -15.7845
            18  C8x C    24.5909  -13.6883
            19  C8x C    22.1687  -15.0858
            20  C8x C    23.3856  -12.9839
            21  C8y C    22.1687  -13.6883
            22  O1a O    20.9518  -12.9839
            23  X   Cl   24.4937  -18.2392
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1


entry: D00633
name: --- - Dopamine hydrochloride (JP15/USP) - Intropin (TN) - Actopamin (TN)
formula: C8H11NO2. HCl
activity: Adrenergic
remark: Therapeutic category: 2119
kcf:
ATOM        12
            1   C8y C    28.7000  -14.7000
            2   C8x C    27.5100  -14.0000
            3   C8x C    28.7000  -16.1000
            4   C1b C    29.8900  -14.0000
            5   C8y C    26.3200  -14.7000
            6   C8x C    27.5100  -16.8000
            7   C1b C    31.1500  -14.7000
            8   C8y C    26.3200  -16.1000
            9   O1a O    25.0600  -14.0000
            10  N1a N    32.3400  -14.0000
            11  O1a O    25.0600  -16.8000
            12  X   Cl   32.5500  -16.8000
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2


entry: D00634
name: --- - Bisoprolol fumarate (JAN/USP) - Zebeta (TN)
formula: (C18H31NO4)2. C4H4O4
activity: Antihypertensive [beta-blocker]
remark: Therapeutic category: 2123
kcf:
ATOM        54
            1   C2b C    24.3463   -9.3353
            2   C2b C    25.5331   -8.6372
            3   C6a C    23.1595   -8.7070
            4   C6a C    26.7896   -9.3353
            5   O6a O    21.9030   -9.4051
            6   O6a O    23.1595   -7.2410
            7   O6a O    27.9764   -8.6372
            8   O6a O    26.7896  -10.7315
            9   C8y C    11.2700   -7.3500
            10  C8x C    12.5300   -8.0500
            11  C8x C    10.0800   -8.0500
            12  O2a O    11.2700   -5.9500
            13  C8x C    12.5300   -9.4500
            14  C8x C    10.0800   -9.4500
            15  C1b C    12.5300   -5.3200
            16  C8y C    11.2700  -10.1500
            17  C1c C    13.7200   -5.9500
            18  C1b C    11.2700  -11.5500
            19  C1b C    14.9100   -5.3200
            20  O1a O    13.7200   -7.3500
            21  O2a O    10.0800  -12.2500
            22  N1b N    16.1700   -5.9500
            23  C1b C     8.8900  -11.5500
            24  C1c C    17.3600   -5.3200
            25  C1b C     7.7000  -12.2500
            26  C1a C    18.5500   -5.9500
            27  C1a C    17.3600   -3.9200
            28  O2a O     6.5100  -11.5500
            29  C1c C     5.3200  -12.2500
            30  C1a C     4.0600  -11.5500
            31  C1a C     5.3200  -13.6500
            32  C8y C    11.2700   -7.3500
            33  C8x C    12.5300   -8.0500
            34  C8x C    12.5300   -9.4500
            35  C8y C    11.2700  -10.1500
            36  C1b C    11.2700  -11.5500
            37  O2a O    10.0800  -12.2500
            38  C1b C     8.8900  -11.5500
            39  C1b C     7.7000  -12.2500
            40  O2a O     6.5100  -11.5500
            41  C1c C     5.3200  -12.2500
            42  C1a C     4.0600  -11.5500
            43  C1a C     5.3200  -13.6500
            44  C8x C    10.0800   -9.4500
            45  C8x C    10.0800   -8.0500
            46  O2a O    11.2700   -5.9500
            47  C1b C    12.5300   -5.3200
            48  C1c C    13.7200   -5.9500
            49  C1b C    14.9100   -5.3200
            50  N1b N    16.1700   -5.9500
            51  C1c C    17.3600   -5.3200
            52  C1a C    18.5500   -5.9500
            53  C1a C    17.3600   -3.9200
            54  O1a O    13.7200   -7.3500
BOND        53
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   15  17 1
            16   16  18 1
            17   17  19 1
            18   17  20 1
            19   18  21 1
            20   19  22 1
            21   21  23 1
            22   22  24 1
            23   23  25 1
            24   24  26 1
            25   24  27 1
            26   25  28 1
            27   28  29 1
            28   29  30 1
            29   29  31 1
            30   14  16 2
            31   32  33 1
            32   32  45 2
            33   32  46 1
            34   33  34 2
            35   45  44 1
            36   46  47 1
            37   34  35 1
            38   47  48 1
            39   35  36 1
            40   48  49 1
            41   48  54 1
            42   36  37 1
            43   49  50 1
            44   37  38 1
            45   50  51 1
            46   38  39 1
            47   51  52 1
            48   51  53 1
            49   39  40 1
            50   40  41 1
            51   41  42 1
            52   41  43 1
            53   44  35 2


entry: D00635
name: --- - Metoprolol succinate (USP) - Toprol XL (TN)
formula: (C15H25NO3)2. C4H6O4
activity: Anti-anginal; Antihypertensive
remark: Therapeutic category: 2149
kcf:
ATOM        46
            1   C8y C    18.6345  -17.3813
            2   C8x C    17.4172  -18.0861
            3   C8x C    18.6345  -15.9791
            4   O2a O    19.8516  -18.0861
            5   C8x C    16.2071  -17.3813
            6   C8x C    17.4172  -15.2816
            7   C1b C    21.0547  -17.3813
            8   C8y C    16.2071  -15.9791
            9   C1c C    22.2718  -18.0789
            10  C1b C    14.9898  -15.2816
            11  C1b C    23.4891  -17.3813
            12  O1a O    22.2718  -19.4811
            13  C1b C    13.7798  -15.9791
            14  N1b N    24.7062  -18.0789
            15  O2a O    12.5697  -15.2816
            16  C1c C    25.9162  -17.3741
            17  C1a C    11.3738  -15.9791
            18  C1a C    27.1265  -18.0789
            19  C1a C    25.9162  -15.9791
            20  C1b C    33.3965  -17.1464
            21  C1b C    34.6066  -16.4489
            22  C6a C    32.1792  -16.4559
            23  C6a C    35.8237  -17.1394
            24  O6a O    30.9692  -17.1534
            25  O6a O    32.1792  -15.0537
            26  O6a O    37.0338  -16.4417
            27  O6a O    35.8237  -18.5487
            28  C8y C    18.6345  -17.3813
            29  C8x C    17.4172  -18.0861
            30  C8x C    16.2071  -17.3813
            31  C8y C    16.2071  -15.9791
            32  C1b C    14.9898  -15.2816
            33  C1b C    13.7798  -15.9791
            34  O2a O    12.5697  -15.2816
            35  C1a C    11.3738  -15.9791
            36  C8x C    17.4172  -15.2816
            37  C8x C    18.6345  -15.9791
            38  O2a O    19.8516  -18.0861
            39  C1b C    21.0547  -17.3813
            40  C1c C    22.2718  -18.0789
            41  C1b C    23.4891  -17.3813
            42  N1b N    24.7062  -18.0789
            43  C1c C    25.9162  -17.3741
            44  C1a C    27.1265  -18.0789
            45  C1a C    25.9162  -15.9791
            46  O1a O    22.2718  -19.4811
BOND        45
            1    20  21 1
            2    20  22 1
            3    21  23 1
            4    22  24 1
            5    22  25 2
            6    23  26 1
            7    23  27 2
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12    3   6 2
            13    4   7 1
            14    5   8 2
            15    7   9 1
            16    8  10 1
            17    9  11 1
            18    9  12 1
            19   10  13 1
            20   11  14 1
            21   13  15 1
            22   14  16 1
            23   15  17 1
            24   16  18 1
            25   16  19 1
            26    6   8 1
            27   28  29 2
            28   28  37 1
            29   28  38 1
            30   29  30 1
            31   37  36 2
            32   38  39 1
            33   30  31 2
            34   39  40 1
            35   31  32 1
            36   40  41 1
            37   40  46 1
            38   32  33 1
            39   41  42 1
            40   33  34 1
            41   42  43 1
            42   34  35 1
            43   43  44 1
            44   43  45 1
            45   36  31 1


entry: D00636
name: --- - Amiodarone hydrochloride (JAN) - Cordarone (TN) - Ancaron (TN)
formula: C25H29I2NO3. HCl
remark: Therapeutic category: 2129
kcf:
ATOM        32
            1   C8x C    13.8088  -15.2493
            2   C8x C    13.8088  -16.6208
            3   C8x C    14.9966  -17.3066
            4   C8y C    16.1844  -16.6208
            5   C8y C    16.1844  -15.2493
            6   C8x C    14.9966  -14.5635
            7   O2x O    17.3722  -17.3066
            8   C8y C    18.5600  -16.6208
            9   C8y C    18.5600  -15.2493
            10  C1b C    19.7479  -17.3066
            11  C8x C    20.9356  -16.6208
            12  C8y C    20.9356  -15.2493
            13  C5a C    19.7479  -14.5635
            14  C8y C    22.1234  -17.3066
            15  C8y C    23.3113  -16.6208
            16  C8y C    23.3113  -15.2493
            17  C8x C    22.1234  -14.5635
            18  O5a O    19.7479  -13.1922
            19  C1b C    19.7479  -18.6779
            20  C1b C    20.9560  -19.3757
            21  C1a C    20.9557  -20.7354
            22  X   I    22.1234  -18.6781
            23  X   I    24.5213  -14.5504
            24  O2a O    24.5213  -17.3197
            25  C1b C    25.7041  -16.6371
            26  C1b C    26.8613  -17.3055
            27  N1c N    28.0316  -16.6298
            28  C1b C    29.1951  -17.3018
            29  C1b C    28.0320  -15.2496
            30  C1a C    29.1992  -14.5757
            31  C1a C    30.3622  -16.6280
            32  X   Cl   28.4200  -19.8800
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   14  22 1
            25   16  23 1
            26   15  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   29  30 1
            33   28  31 1


entry: D00637
name: --- - Disopyramide phosphate (JAN/USP) - Norpace (TN)
formula: C21H29N3O. H3PO4
activity: Cardiac depressant [anti-arrhythmic]
remark: Same as: C07740 Therapeutic category: 2129
kcf:
ATOM        30
            1   P1b P    35.9712  -15.3016
            2   O1c O    37.3683  -15.3074
            3   O1c O    35.9655  -16.6987
            4   O1c O    34.5741  -15.3016
            5   O3b O    35.9655  -13.8986
            6   C8x C    25.2790  -16.8457
            7   C8x C    25.2790  -18.2076
            8   C8x C    26.4584  -18.8885
            9   N5x N    27.6379  -18.2076
            10  C8y C    27.6379  -16.8457
            11  C8x C    26.4584  -16.1647
            12  C8x C    29.9967  -18.2076
            13  C8y C    29.9967  -16.8457
            14  C1d C    28.8173  -16.1647
            15  C8x C    31.1762  -18.8885
            16  C8x C    32.3556  -18.2076
            17  C8x C    32.3556  -16.8457
            18  C8x C    31.1762  -16.1647
            19  C1b C    28.8173  -14.8028
            20  C1b C    29.9988  -14.1207
            21  C5a C    26.8208  -15.0752
            22  N1a N    26.8208  -13.7133
            23  O5a O    25.6650  -15.7548
            24  N1c N    29.9988  -12.6240
            25  C1c C    31.1623  -11.9521
            26  C1c C    28.8034  -11.9337
            27  C1a C    27.6325  -12.6097
            28  C1a C    28.8036  -10.5810
            29  C1a C    32.3174  -12.6190
            30  C1a C    31.1624  -10.5812
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1
            25   24  25 1
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   25  29 1
            30   25  30 1


entry: D00638
name: --- - Flecainide acetate (JAN/USP) - Tambocor (TN)
formula: C17H20F6N2O3. C2H4O2
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        32
            1   C1x C     3.7100  -14.3500
            2   C1x C     3.7100  -15.7500
            3   N1x N     4.9224  -16.4500
            4   C1y C     6.1349  -15.7500
            5   C1x C     6.1349  -14.3500
            6   C1x C     4.9224  -13.6500
            7   C1b C     7.3660  -16.4610
            8   N1b N     8.5712  -15.7653
            9   C5a C     9.7535  -16.4481
            10  C8y C    10.9475  -15.7588
            11  O5a O     9.7535  -17.8498
            12  C8y C    12.1354  -16.4448
            13  C8x C    13.3479  -15.7449
            14  C8x C    13.3480  -14.3449
            15  C8y C    12.1601  -13.6589
            16  C8x C    10.9476  -14.3588
            17  O2a O    12.1601  -12.2501
            18  C1b C    13.3874  -11.5414
            19  C1d C    14.5904  -12.2360
            20  X   F    15.8028  -12.9360
            21  X   F    13.8771  -13.4722
            22  X   F    15.2764  -11.0472
            23  O2a O    12.1354  -17.8498
            24  C1b C    13.3288  -18.5389
            25  C1d C    14.5148  -17.8542
            26  X   F    15.7273  -17.1542
            27  X   F    15.2066  -19.0527
            28  X   F    13.8071  -16.6279
            29  C6a C    19.2500  -15.3300
            30  C1a C    20.4639  -16.0327
            31  O6a O    18.0419  -16.0327
            32  O6a O    19.2500  -13.9303
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1
            30   29  30 1
            31   29  31 1
            32   29  32 2


entry: D00639
name: --- - Mexiletine hydrochloride (JP15/USP) - Mexitil (TN)
formula: C11H17NO. HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 1900 2129
kcf:
ATOM        14
            1   C8y C    22.8402  -16.9926
            2   C8y C    21.6292  -17.7005
            3   C8y C    22.8402  -15.6003
            4   O2a O    24.0511  -17.6946
            5   C8x C    20.4125  -16.9926
            6   C1a C    21.6292  -19.0986
            7   C8x C    21.6292  -14.8984
            8   C1a C    24.0511  -14.8984
            9   C1b C    25.2563  -16.9926
            10  C8x C    20.4125  -15.6003
            11  C1c C    26.4730  -17.6946
            12  C1a C    26.4730  -19.0986
            13  N1a N    27.6840  -16.9926
            14  X   Cl   31.3883  -16.8932
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1


entry: D00640
name: --- - Propafenone hydrochloride (JAN/USP) - Rythmol (TN)
formula: C21H27NO3. HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        26
            1   C8y C    27.3415  -18.7772
            2   C8y C    27.3474  -20.1862
            3   O2a O    26.1247  -18.0844
            4   C8x C    28.5641  -18.0785
            5   C5a C    26.1363  -20.8906
            6   C8x C    28.5641  -20.8849
            7   C1b C    26.1363  -16.6871
            8   C8x C    29.7753  -18.7772
            9   C1b C    24.9311  -20.1919
            10  O5a O    26.1422  -22.2880
            11  C8x C    29.7693  -20.1803
            12  C1c C    24.9311  -15.9825
            13  C1b C    23.7259  -20.8965
            14  C1b C    23.7259  -16.6928
            15  O1a O    24.9253  -14.5851
            16  C8y C    22.5090  -20.2036
            17  N1b N    22.5149  -15.9941
            18  C8x C    22.5090  -18.8005
            19  C8x C    21.3097  -20.9082
            20  C1b C    21.3097  -16.6987
            21  C8x C    21.2921  -18.1135
            22  C8x C    20.0869  -20.2212
            23  C1b C    20.0928  -16.0000
            24  C8x C    20.0754  -18.8121
            25  C1a C    18.8819  -16.7045
            26  X   Cl   31.8596  -18.4395
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  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 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25    8  11 2
            26   22  24 1


entry: D00641
name: --- - Quinfamide (USAN) - Amenide (TN)
formula: C16H13Cl2NO4
activity: Anti-amebic
kcf:
ATOM        23
            1   C8x C    17.0996  -13.4603
            2   C8y C    17.0996  -14.8600
            3   C8x C    18.3119  -15.5599
            4   C8y C    19.5240  -14.8600
            5   C8y C    19.5240  -13.4603
            6   C8x C    18.3119  -12.7605
            7   C1x C    20.7361  -15.5599
            8   C1x C    21.9484  -14.8600
            9   C1x C    21.9484  -13.4603
            10  N1y N    20.7361  -12.7605
            11  C5a C    20.7361  -11.3608
            12  C1c C    21.9504  -10.6598
            13  O5a O    19.5260  -10.6621
            14  X   Cl   23.1642  -11.3606
            15  X   Cl   21.9504   -9.2612
            16  O7a O    15.8875  -15.5599
            17  C7a C    14.6746  -14.8596
            18  C8y C    13.4614  -15.5601
            19  O7a O    14.6746  -13.4603
            20  O2x O    12.1819  -14.9904
            21  C8x C    11.2446  -16.0313
            22  C8x C    11.9449  -17.2444
            23  C8x C    13.3150  -16.9532
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 1
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2


entry: D00642
name: --- - Quinidine gluconate (USP) - Quinaglute (TN)
formula: C20H24N2O2. C6H12O7
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2122
kcf:
ATOM        37
            1   C8y C    19.2259  -21.3970
            2   C8y C    20.4511  -20.7028
            3   C8y C    19.2200  -22.8032
            4   C8x C    18.0240  -20.6969
            5   C1c C    20.4568  -19.3025
            6   C8x C    21.6645  -21.4087
            7   C8x C    18.0240  -23.5091
            8   N5x N    20.4394  -23.5148
            9   C8y C    16.8046  -21.3970
            10  C1y C    21.6762  -18.6024
            11  O1a O    19.2374  -18.5907
            12  C8x C    21.6588  -22.8149
            13  C8x C    16.8046  -22.8032
            14  O2a O    15.5911  -20.6969
            15  N1y N    23.1115  -17.7273
            16  C1x C    20.9470  -17.5581
            17  C1a C    15.5911  -19.2966
            18  C1x C    23.1115  -16.4904
            19  C1x C    24.6109  -18.5324
            20  C1y C    22.3589  -16.7238
            21  C1y C    22.3647  -15.7378
            22  C1x C    23.9167  -17.4238
            23  C2b C    21.8280  -14.4309
            24  C2a C    22.6914  -13.3224
            25  C1c C    30.3754  -22.1550
            26  C1c C    29.1736  -21.4606
            27  C1c C    31.5888  -21.4606
            28  O1a O    30.3754  -23.5610
            29  C1c C    27.9599  -22.1550
            30  O1a O    29.1736  -20.0546
            31  C6a C    32.8025  -22.1550
            32  O1a O    31.5888  -20.0546
            33  C1b C    26.7465  -21.4606
            34  O1a O    27.9599  -23.5610
            35  O6a O    34.0159  -21.4606
            36  O6a O    32.8025  -23.5610
            37  O1a O    25.5328  -22.1550
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
            28   25  26 1
            29   25  27 1
            30   25  28 1 #Up
            31   26  29 1
            32   26  30 1 #Up
            33   27  31 1
            34   27  32 1 #Up
            35   29  33 1
            36   29  34 1 #Down
            37   31  35 1
            38   31  36 2
            39   33  37 1


entry: D00643
name: --- - Quinidine polygalacturonate - Cardioquin (TN)
formula: C20H24N2O2. (C6H10O7)mon
remark: Therapeutic category: 2122
kcf:
ATOM        37
            1   C8y C    -3.3310   -1.3862
            2   C8y C    -2.6103   -0.9759
            3   C8y C    -3.3345   -2.2138
            4   C8x C    -4.0414   -0.9724
            5   C1c C    -2.6069   -0.1483
            6   C8x C    -1.8931   -1.3931
            7   C8x C    -4.0414   -2.6310
            8   N5x N    -2.6172   -2.6345
            9   C8y C    -4.7621   -1.3862
            10  C1y C    -1.8862    0.2690
            11  O1a O    -3.3241    0.2759
            12  C8x C    -1.8966   -2.2207
            13  C8x C    -4.7621   -2.2138
            14  O2a O    -5.4793   -0.9724
            15  N1y N    -1.0345    0.7862
            16  C1x C    -2.3172    0.8862
            17  C1a C    -5.4793   -0.1448
            18  C1x C    -1.0345    1.5172
            19  C1x C    -0.1483    0.3103
            20  C1y C    -1.4793    1.3793
            21  C1y C    -1.4759    1.9621
            22  C1x C    -0.5586    0.9655
            23  C2b C    -1.7966    2.7310
            24  C2a C    -1.2828    3.3862
            25  C1c C     3.9690    0.1517
            26  C1c C     3.2552    0.5655
            27  C1c C     4.6862    0.5655
            28  O1a O     3.9690   -0.6759
            29  C1c C     2.5379    0.1517
            30  O1a O     3.2552    1.3931
            31  C6a C     5.4035    0.1517
            32  O1a O     4.6862    1.3931
            33  C4a C     1.8241    0.5655
            34  O1a O     2.5379   -0.6759
            35  O6a O     6.1207    0.5655
            36  O6a O     5.4035   -0.6759
            37  O4a O     1.1069    0.1517
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1
            28   26  30 1 #Up
            29   27  31 1
            30   27  32 1 #Down
            31   29  33 1
            32   29  34 1 #Up
            33   31  35 1
            34   31  36 2
            35   33  37 2
            36    8  12 2
            37    9  13 2
            38   20  21 1
            39   20  22 1


entry: D00644
name: --- - Esmolol hydrochloride (JAN/USAN) - Brevibloc (TN)
formula: C16H25NO4. HCl
activity: Anti-adrenergic [beta-receptor]
remark: Therapeutic category: 2123
kcf:
ATOM        22
            1   C8y C    29.0099  -16.0989
            2   C8x C    27.8042  -16.8211
            3   C8x C    28.9866  -14.7011
            4   O2a O    30.2329  -16.7862
            5   C8x C    26.5112  -16.1398
            6   C8x C    27.7635  -14.0254
            7   C1b C    31.4385  -16.0639
            8   C8y C    26.5579  -14.7360
            9   C1c C    32.6617  -16.7512
            10  C1b C    25.3347  -14.0604
            11  C1b C    33.8557  -16.0290
            12  O1a O    32.6791  -18.1490
            13  C1b C    24.1407  -14.7769
            14  N1b N    35.0787  -16.7105
            15  C7a C    22.9120  -14.1013
            16  C1c C    36.2844  -15.9883
            17  O7a O    21.7121  -14.8176
            18  O7a O    22.8944  -12.7034
            19  C1a C    37.5074  -16.6755
            20  C1a C    36.2611  -14.5904
            21  C1a C    20.4891  -14.1420
            22  X   Cl   22.6991  -18.2233
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    6   8 2


entry: D00645
name: --- - Bretylium tosylate (USP) - Bretylol (TN)
formula: C11H17BrN. C7H7O3S
activity: Anti-adrenergic; Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        24
            1   C8y C    19.9923  -17.0043
            2   C8y C    21.1873  -17.6922
            3   C1b C    18.8031  -17.6922
            4   C8x C    19.9923  -15.6285
            5   C8x C    22.3707  -17.0043
            6   X   Br   21.1933  -19.0680
            7   N1d N    17.6197  -17.0043 #+
            8   C8x C    21.1873  -14.9463
            9   C8x C    22.3707  -15.6285
            10  C1b C    16.4246  -17.6922
            11  C1a C    17.6197  -15.6285
            12  C1a C    17.6430  -18.6948
            13  C1a C    15.2353  -17.0043
            14  C8y C    25.8511  -16.6895
            15  C8x C    24.6327  -17.3890
            16  C8x C    27.0636  -17.3890
            17  S4a S    25.8336  -15.2903
            18  C8x C    24.6327  -18.7880
            19  C8x C    27.0636  -18.7880
            20  O3c O    24.4344  -15.2903
            21  O3c O    27.2386  -15.2903
            22  O0  O    25.8278  -13.8912 #-
            23  C8y C    25.8511  -19.4992
            24  C1a C    25.8569  -20.8984
BOND        24
            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     7  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13    8   9 2
            14   14  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   23  24 1
            24   19  23 2


entry: D00648
name: --- - Ibutilide fumarate (USAN) - Corvert (TN)
formula: (C20H36N2O3S)2. C4H4O4
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        60
            1   C8y C    26.4590  -18.2504
            2   C8x C    26.4507  -19.6773
            3   C8x C    27.6760  -17.5620
            4   C1c C    25.2336  -17.5537
            5   C8x C    27.6760  -20.3908
            6   C8x C    28.8931  -18.2504
            7   C1b C    24.0165  -18.2419
            8   O1a O    25.2336  -16.1519
            9   C8y C    28.8931  -19.6773
            10  C1b C    22.7994  -17.5452
            11  N1b N    30.1102  -20.3825
            12  C1b C    21.5906  -18.2419
            13  S4a S    31.3441  -19.6773
            14  N1c N    20.3735  -17.5452
            15  C1a C    32.5529  -20.3825
            16  O3c O    30.1102  -18.9638
            17  O3c O    32.4185  -18.9638
            18  C1b C    19.1650  -18.2336
            19  C1b C    20.3735  -16.1436
            20  C1b C    17.9479  -17.5369
            21  C1a C    19.1650  -15.4384
            22  C1b C    16.7391  -18.2251
            23  C1b C    15.5220  -17.5284
            24  C1b C    14.3049  -18.2168
            25  C1b C    13.0963  -17.5201
            26  C1a C    11.8875  -18.2168
            27  C2b C    39.1991  -18.3008
            28  C2b C    40.4079  -17.6041
            29  C6a C    37.9820  -17.6124
            30  C6a C    41.6168  -18.3008
            31  O6a O    36.7735  -18.3091
            32  O6a O    37.9820  -16.2108
            33  O6a O    42.8336  -17.5956
            34  O6a O    41.6250  -19.7024
            35  C8y C    26.4590  -18.2504
            36  C8x C    26.4507  -19.6773
            37  C8x C    27.6760  -20.3908
            38  C8y C    28.8931  -19.6773
            39  N1b N    30.1102  -20.3825
            40  S4a S    31.3441  -19.6773
            41  C1a C    32.5529  -20.3825
            42  O3c O    30.1102  -18.9638
            43  O3c O    32.4185  -18.9638
            44  C8x C    28.8931  -18.2504
            45  C8x C    27.6760  -17.5620
            46  C1c C    25.2336  -17.5537
            47  C1b C    24.0165  -18.2419
            48  C1b C    22.7994  -17.5452
            49  C1b C    21.5906  -18.2419
            50  N1c N    20.3735  -17.5452
            51  C1b C    19.1650  -18.2336
            52  C1b C    17.9479  -17.5369
            53  C1b C    16.7391  -18.2251
            54  C1b C    15.5220  -17.5284
            55  C1b C    14.3049  -18.2168
            56  C1b C    13.0963  -17.5201
            57  C1a C    11.8875  -18.2168
            58  C1b C    20.3735  -16.1436
            59  C1a C    19.1650  -15.4384
            60  O1a O    25.2336  -16.1519
BOND        59
            1    27  28 2
            2    27  29 1
            3    28  30 1
            4    29  31 1
            5    29  32 2
            6    30  33 1
            7    30  34 2
            8     1   2 1
            9     1   3 2
            10    1   4 1
            11    2   5 2
            12    3   6 1
            13    4   7 1
            14    4   8 1
            15    5   9 1
            16    7  10 1
            17    9  11 1
            18   10  12 1
            19   11  13 1
            20   12  14 1
            21   13  15 1
            22   13  16 2
            23   13  17 2
            24   14  18 1
            25   14  19 1
            26   18  20 1
            27   19  21 1
            28   20  22 1
            29   22  23 1
            30   23  24 1
            31   24  25 1
            32   25  26 1
            33    6   9 2
            34   35  36 1
            35   35  45 2
            36   35  46 1
            37   36  37 2
            38   45  44 1
            39   46  47 1
            40   46  60 1
            41   37  38 1
            42   47  48 1
            43   38  39 1
            44   48  49 1
            45   39  40 1
            46   49  50 1
            47   40  41 1
            48   40  42 2
            49   40  43 2
            50   50  51 1
            51   50  58 1
            52   51  52 1
            53   58  59 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   44  38 2


entry: D00649
name: --- - Amiloride hydrochloride (USP) - Midamor (TN)
formula: C6H8ClN7O. 2H2O. HCl
activity: Diuretic
remark: Therapeutic category: 2139
kcf:
ATOM        18
            1   C8y C    22.0858  -17.2962
            2   C5a C    23.3026  -17.9925
            3   C8y C    22.0858  -15.8920
            4   N5x N    20.8805  -17.9925
            5   N1b N    24.5137  -17.2904
            6   O5a O    23.3026  -19.3907
            7   N5x N    20.8805  -15.1959
            8   N1a N    23.3026  -15.1959
            9   C8y C    19.6636  -17.2962
            10  C2c C    25.7247  -17.9925
            11  C8y C    19.6636  -15.8920
            12  X   Cl   18.4466  -17.9925
            13  N1a N    26.9358  -17.2904
            14  N2a N    25.7247  -19.3907
            15  N1a N    18.4466  -15.1959
            16  O0  O    32.0313  -18.1505
            17  X   Cl   31.6217  -15.6801
            18  O0  O    32.0313  -18.1505
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15    9  11 2


entry: D00652
name: --- - Brinzolamide (JAN/USP) - Azopt (TN)
formula: C12H21N3O5S3
activity: Antiglaucoma agent
remark: Same as: C07760 Therapeutic category: 1319
kcf:
ATOM        23
            1   C8y C    22.7083  -13.1828
            2   C8y C    22.7024  -14.5595
            3   S2x S    23.8982  -12.5004
            4   S2x S    21.3899  -12.7628
            5   C1y C    23.8982  -15.2479
            6   C8x C    21.3957  -14.9854
            7   N1y N    25.0825  -13.1828
            8   O3c O    22.6383  -11.5902
            9   O3c O    25.0067  -11.6602
            10  C8y C    20.5849  -13.8828
            11  C1x C    25.0825  -14.5595
            12  N1b N    23.8982  -16.6246
            13  C1b C    26.2784  -12.5004
            14  S4a S    19.2140  -13.8828
            15  C1b C    25.0884  -17.3073
            16  C1b C    27.4919  -13.2062
            17  N1a N    19.1614  -15.4812
            18  O3c O    19.1614  -12.5004
            19  O3c O    17.7730  -13.8887
            20  C1a C    25.0942  -18.6839
            21  C1b C    28.7052  -12.5004
            22  O2a O    29.9185  -13.2062
            23  C1a C    31.1261  -12.5004
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   21  22 1
            22   22  23 1
            23    6  10 2
            24    7  11 1


entry: D00653
name: --- - Dorzolamide hydrochloride (JAN/USP) - Trusopt (TN)
formula: C10H16N2O4S3. HCl
activity: Carbonic anhydrase inhibitor
remark: Therapeutic category: 1319
kcf:
ATOM        20
            1   C8y C    27.7200  -13.4400
            2   C8y C    27.7200  -14.8400
            3   S2x S    26.5300  -12.8100
            4   S2x S    29.0500  -13.0200
            5   C1y C    26.5300  -15.5400
            6   C8x C    29.0500  -15.2600
            7   C1y C    25.3400  -13.4400
            8   O3c O    27.7900  -11.9000
            9   O3c O    25.4100  -11.9700
            10  C8y C    29.8200  -14.1400
            11  C1x C    25.3400  -14.8400
            12  N1b N    26.5300  -16.9400
            13  C1a C    24.1500  -12.8100
            14  S4a S    31.2200  -14.1400
            15  C1b C    25.3400  -17.5700
            16  O3c O    31.2200  -15.7500
            17  O3c O    31.2200  -12.8100
            18  N1a N    32.6900  -14.1400
            19  C1a C    24.1406  -16.8479
            20  X   Cl   32.7600  -17.5000
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    7  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 2
            17   14  18 1
            18    6  10 2
            19    7  11 1
            20   15  19 1


entry: D00656
name: --- - Methyclothiazide (JAN/USP) - Enduron (TN)
formula: C9H11Cl2N3O4S2
activity: Diuretic; Antihypertensive
remark: Same as: C07765 Therapeutic category: 2132
kcf:
ATOM        20
            1   C8y C    25.7021  -20.2574
            2   C8y C    25.7079  -18.8595
            3   N1x N    24.5022  -20.9563
            4   C8x C    26.9135  -20.9622
            5   C8x C    26.9252  -18.1606
            6   S2x S    24.5022  -18.1548
            7   C1y C    23.2849  -20.2574
            8   C8y C    28.1308  -20.2690
            9   C8y C    28.1367  -18.8654
            10  N1y N    23.2849  -18.8595
            11  O3c O    23.4947  -17.1531
            12  O3c O    25.7021  -17.4500
            13  C1b C    22.0735  -20.9563
            14  X   Cl   29.3307  -20.9622
            15  S4a S    29.3365  -18.1665
            16  C1a C    22.0678  -18.1548
            17  X   Cl   20.8621  -20.2574
            18  N1a N    30.5479  -17.4616
            19  O3c O    28.6448  -16.9792
            20  O3c O    30.0541  -19.3982
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18    7  10 1
            19    8   9 1
            20   15  19 2
            21   15  20 2


entry: D00659
name: --- - Azelastine hydrochloride (JAN/USAN) - Astelin (TN)
formula: C22H24ClN3O. HCl
activity: Anti-allergic; Anti-asthmatic
remark: Therapeutic category: 4490
kcf:
ATOM        28
            1   X   Cl   31.8050  -18.2160
            2   C1y C    27.4868  -20.1967
            3   C1x C    28.5815  -19.3346
            4   C1x C    29.9443  -19.6454
            5   N1y N    30.5451  -20.8963
            6   C1x C    27.4868  -21.6031
            7   C1x C    29.9452  -22.1612
            8   C1x C    28.5815  -22.4722
            9   N4y N    26.2277  -19.5856
            10  N5x N    26.2845  -18.1858
            11  C8y C    24.9979  -17.4984
            12  C8y C    23.7944  -18.2084
            13  C8y C    23.8074  -19.6086
            14  C8y C    25.0240  -20.2960
            15  C8x C    22.5778  -17.5209
            16  C8x C    21.3741  -18.2308
            17  C8x C    21.3171  -19.6311
            18  C8x C    22.6037  -20.3185
            19  C1b C    24.9845  -16.0905
            20  C8y C    26.2038  -15.4501
            21  C8x C    27.4009  -16.2066
            22  C8x C    28.7080  -15.5568
            23  C8y C    28.6938  -14.1607
            24  C8x C    27.4969  -13.4042
            25  C8x C    26.1898  -14.0539
            26  X   Cl   29.9185  -13.5170
            27  C1a C    31.9483  -20.9628
            28  O5x O    24.9670  -21.6792
BOND        30
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   11  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29    5  27 1
            30   14  28 2


entry: D00660
name: --- - Tazobactam (JAN/USAN)
formula: C10H12N4O5S
activity: Inhibitor [beta-lactamase]
remark: Same as: C07771 Therapeutic category: 6139
comment: Component of Tazocin (TN)
kcf:
ATOM        20
            1   C1x C    23.5522  -14.7309
            2   C5x C    23.5522  -16.1282
            3   N1y N    24.9497  -16.1282
            4   C1y C    24.9497  -14.7309
            5   C1y C    26.2785  -16.5600
            6   C1z C    27.0998  -15.4296
            7   S2x S    26.2785  -14.2991
            8   C1a C    28.0877  -16.4176
            9   C1b C    28.0877  -14.4416
            10  C6a C    26.7064  -17.8771
            11  O6a O    28.1038  -17.8771
            12  O6a O    25.8827  -19.0110
            13  O3c O    25.9176  -12.9522
            14  O3c O    27.2646  -13.3131
            15  N4y N    29.4842  -14.4416
            16  C8x C    30.3146  -15.5845
            17  C8x C    31.6581  -15.1480
            18  N5x N    31.6582  -13.7354
            19  N5x N    30.3147  -13.2988
            20  O5x O    22.3398  -16.8282
BOND        22
            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 #Down
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22    2  20 2


entry: D00661
formula: 2HCl. (C10H17NOS)2. H2O
activity: Alzheimer's disease treatment [adjunct]
remark: Therapeutic category: 2399
name:
--- 
- Cevimeline hydrochloride hydrate (JAN)
- Cevimeline hydrochloride (USAN)
- Evoxac (TN)
- Saligren (TN)

kcf:
ATOM        29
            1   C1z C    24.9536  -15.4572
            2   C1y C    24.9536  -14.0450
            3   C1x C    23.6698  -16.2274
            4   C1x C    23.6698  -13.2748
            5   C1x C    24.0550  -14.9437
            6   N1y N    22.3861  -15.4572
            7   C1x C    22.3861  -14.0450
            8   C1x C    23.4130  -14.4302
            9   O2x O    24.9536  -16.8968
            10  C1y C    26.3228  -17.3417
            11  S2x S    27.1689  -16.1770
            12  C1x C    26.3228  -15.0123
            13  C1a C    26.7689  -18.7147
            14  O0  O    31.1826  -14.4759
            15  X   Cl   31.0386  -16.9232
            16  C1z C    24.9536  -15.4572
            17  C1y C    24.9536  -14.0450
            18  C1x C    23.6698  -13.2748
            19  C1x C    22.3861  -14.0450
            20  N1y N    22.3861  -15.4572
            21  C1x C    23.6698  -16.2274
            22  C1x C    23.4130  -14.4302
            23  C1x C    24.0550  -14.9437
            24  O2x O    24.9536  -16.8968
            25  C1y C    26.3228  -17.3417
            26  S2x S    27.1689  -16.1770
            27  C1x C    26.3228  -15.0123
            28  C1a C    26.7689  -18.7147
            29  X   Cl   31.0386  -16.9232
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   7 1
            9     6   8 1
            10    1   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14    1  12 1
            15   10  13 1 #Down
            16   16  17 1
            17   16  21 1
            18   17  18 1
            19   17  23 1
            20   21  20 1
            21   18  19 1
            22   23  22 1
            23   20  19 1
            24   20  22 1
            25   16  24 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   16  27 1
            30   25  28 1 #Down


entry: D00662
name: --- - Azatadine maleate (USP) - Optimine (TN)
formula: C20H22N2. (C4H4O4)2
activity: Antihistaminic
remark: Therapeutic category: 4419
kcf:
ATOM        38
            1   C2b C    31.8925  -14.7352
            2   C2b C    30.3466  -14.7412
            3   C6a C    32.5380  -15.8488
            4   C6a C    29.7070  -15.8606
            5   O6a O    31.8983  -16.9681
            6   O6a O    33.8293  -15.8428
            7   O6a O    28.4156  -15.8606
            8   O6a O    30.3585  -16.9741
            9   C1x C    21.3324  -20.1510
            10  C8y C    20.4913  -19.0427
            11  C8y C    20.8261  -17.6875
            12  C2y C    22.0857  -17.1101
            13  C1x C    22.7366  -20.1762
            14  C8y C    23.3378  -17.7317
            15  C8y C    23.6240  -19.0988
            16  C8x C    19.8202  -16.7203
            17  C8x C    18.4798  -17.1079
            18  C8x C    18.1450  -18.4631
            19  C8x C    19.1509  -19.4301
            20  C8x C    24.9536  -19.5354
            21  C8x C    25.9966  -18.6021
            22  C8x C    25.7105  -17.2350
            23  N5x N    24.3807  -16.7984
            24  C2y C    22.1071  -15.6769
            25  C1x C    23.3195  -14.9769
            26  C1x C    23.3195  -13.5769
            27  N1y N    22.1071  -12.8769
            28  C1x C    20.8946  -13.5769
            29  C1x C    20.8946  -14.9769
            30  C1a C    22.1071  -11.4801
            31  C2b C    31.8925  -14.7352
            32  C2b C    30.3466  -14.7412
            33  C6a C    29.7070  -15.8606
            34  O6a O    28.4156  -15.8606
            35  O6a O    30.3585  -16.9741
            36  C6a C    32.5380  -15.8488
            37  O6a O    31.8983  -16.9681
            38  O6a O    33.8293  -15.8428
BOND        39
            1    11  12 1
            2     9  13 1
            3    12  14 1
            4    10  11 1
            5    13  15 1
            6     9  10 1
            7    14  15 1
            8    11  16 2
            9    16  17 1
            10   17  18 2
            11   18  19 1
            12   10  19 2
            13   15  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   14  23 2
            18   12  24 2
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   24  29 1
            25   27  30 1
            26    1   2 2
            27    1   3 1
            28    2   4 1
            29    3   5 1
            30    3   6 2
            31    4   7 1
            32    4   8 2
            33   31  32 2
            34   31  36 1
            35   32  33 1
            36   36  37 1
            37   36  38 2
            38   33  34 1
            39   33  35 2


entry: D00663
name: --- - Brompheniramine maleate (USAN) - Dimetane (TN)
formula: C16H19BrN2. C4H4O4
activity: Antihistaminic
remark: Therapeutic category: 4419
kcf:
ATOM        27
            1   C1c C    18.0996  -18.1067
            2   C8y C    16.8914  -18.8188
            3   C8y C    19.3078  -18.7954
            4   C1b C    18.1053  -16.7002
            5   C8x C    15.6716  -18.1241
            6   C8x C    16.9031  -20.2136
            7   C8x C    19.3078  -20.2020
            8   N5x N    20.5158  -18.0891
            9   C1b C    19.3078  -16.0115
            10  C8x C    14.4692  -18.8362
            11  C8x C    15.6949  -20.9200
            12  C8x C    20.5158  -20.8966
            13  C8x C    21.7356  -18.7954
            14  N1c N    19.3018  -14.6107
            15  C8y C    14.4808  -20.2370
            16  C8x C    21.7356  -20.2020
            17  C1a C    18.0879  -13.9044
            18  C1a C    20.5158  -13.8927
            19  X   Br   13.2669  -20.9433
            20  C2b C    27.0527  -16.2332
            21  C2b C    25.4185  -16.2389
            22  C6a C    27.7297  -17.4063
            23  C6a C    24.7415  -17.4180
            24  O6a O    27.0586  -18.5795
            25  O6a O    29.0955  -17.3946
            26  O6a O    23.3815  -17.4180
            27  O6a O    25.4302  -18.5911
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 2
            21   20  21 2
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   23  27 2


entry: D00664
name: --- - Cetirizine hydrochloride (JAN/USAN) - Zyrtec (TN)
formula: C21H25ClN2O3. 2HCl
activity: Antihistaminic
remark: Therapeutic category: 4490
kcf:
ATOM        29
            1   C8x C    22.3396  -18.4537
            2   C8y C    22.3396  -19.8566
            3   C8x C    23.5544  -20.5580
            4   C8x C    24.7694  -19.8566
            5   C8y C    24.7694  -18.4537
            6   C8x C    23.5544  -17.7523
            7   C8x C    27.1992  -19.8566
            8   C8y C    27.1992  -18.4537
            9   C1c C    25.9843  -17.7523
            10  C8x C    28.4141  -20.5580
            11  C8x C    29.6290  -19.8566
            12  C8x C    29.6290  -18.4537
            13  C8x C    28.4141  -17.7523
            14  N1y N    25.9843  -16.3494
            15  C1x C    27.2013  -15.6468
            16  C1x C    27.2013  -14.2439
            17  N1y N    25.9863  -13.5425
            18  C1x C    24.7694  -14.2451
            19  C1x C    24.7694  -15.6480
            20  X   Cl   21.1247  -20.5580
            21  C1b C    25.9863  -12.1408
            22  C1b C    27.2018  -11.4391
            23  O2a O    28.3999  -12.1310
            24  C1b C    29.5895  -11.4443
            25  C6a C    30.7833  -12.1337
            26  O6a O    31.9752  -11.4456
            27  O6a O    30.7833  -13.5434
            28  X   Cl   31.6686  -16.0688
            29  X   Cl   31.6686  -16.0688
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2


entry: D00665
name: --- - Chlorpheniramine maleate (JP15/USP) - Chlor-trimeton (TN) - Teldrin (TN)
formula: C16H19ClN2. C4H4O4
activity: Antihistaminic
remark: Therapeutic category: 4419
comment: Component of Azimycin [Veterinary] (TN), LL (TN), Asthoma (TN), Huscode (TN), Sekiel (TN)
kcf:
ATOM        27
            1   C2b C    19.2774  -11.8495
            2   C2b C    17.7264  -11.8554
            3   C6a C    19.9250  -12.9665
            4   C6a C    17.0845  -12.9784
            5   O6a O    19.2832  -14.0898
            6   O6a O    21.2204  -12.9607
            7   O6a O    15.7890  -12.9784
            8   O6a O    17.7381  -14.0956
            9   C8x C     7.0000  -14.8400
            10  C8y C     7.0000  -16.2400
            11  C8x C     8.2124  -16.9400
            12  C8x C     9.4249  -16.2400
            13  C8y C     9.4249  -14.8400
            14  C8x C     8.2124  -14.1400
            15  C8x C    11.8497  -16.2400
            16  C8y C    11.8497  -14.8400
            17  C1c C    10.6373  -14.1400
            18  C8x C    13.0622  -16.9400
            19  C8x C    14.2746  -16.2400
            20  C8x C    14.2746  -14.8400
            21  N5x N    13.0622  -14.1400
            22  X   Cl    5.7876  -16.9400
            23  C1b C    10.6373  -12.7400
            24  C1b C    11.8518  -12.0388
            25  N1c N    11.8518  -10.6402
            26  C1a C    13.0479   -9.9495
            27  C1a C    10.6230   -9.9306
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   15  16 1
            15   16  17 1
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   16  21 2
            22   10  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1


entry: D00666
name: --- - Clemastine fumarate (JP15/USP) - Tavist (TN)
formula: C21H26ClNO. C4H4O4
activity: Antihistaminic
remark: Therapeutic category: 4419
kcf:
ATOM        32
            1   C2b C    29.0912  -14.7933
            2   C2b C    30.2988  -14.0933
            3   C6a C    27.8838  -14.0992
            4   C6a C    31.5181  -14.7876
            5   O6a O    26.6703  -14.7993
            6   O6a O    27.8721  -12.6991
            7   O6a O    32.7256  -14.0875
            8   O6a O    31.5064  -16.1877
            9   C1y C    23.9026  -11.9129
            10  N1y N    23.9026  -10.5120
            11  C1a C    22.6687   -9.7996
            12  C1x C    25.2349  -12.3458
            13  C1x C    26.0583  -11.2124
            14  C1x C    25.2349  -10.0792
            15  C8x C    16.6632  -14.7099
            16  C8y C    16.6632  -16.1107
            17  C8x C    17.8763  -16.8111
            18  C8x C    19.0896  -16.1107
            19  C8y C    19.0896  -14.7099
            20  C8x C    17.8763  -14.0095
            21  C1d C    20.3027  -14.0095
            22  X   Cl   15.4501  -16.8111
            23  O2a O    20.3027  -12.6087
            24  C1b C    21.5179  -11.9071
            25  C1b C    22.7151  -12.5985
            26  C8x C    21.5158  -16.1107
            27  C8y C    21.5158  -14.7099
            28  C8x C    22.7290  -16.8111
            29  C8x C    23.9421  -16.1107
            30  C8x C    23.9421  -14.7099
            31  C8x C    22.7290  -14.0095
            32  C1a C    19.0896  -13.3091
BOND        33
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10    9  12 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   19  21 1
            21   16  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   26  27 1
            26   26  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   27  31 2
            31   21  27 1 #Down
            32   21  32 1 #Up
            33    9  25 1 #Down


entry: D00667
name: --- - Demecarium bromide (USP) - Humorsol (TN)
formula: C32H52N4O4. 2Br
activity: Cholinergic [ophthalmic]
remark: Therapeutic category: 1312
kcf:
ATOM        42
            1   C8y C    28.9239  -15.1075
            2   O7a O    27.7256  -14.4158
            3   C7a C    26.5359  -15.1075
            4   N1c N    25.3462  -14.4158
            5   C1b C    24.1482  -15.1075
            6   C1b C    22.9500  -14.4072
            7   N1c N    21.7434  -15.1075
            8   C7a C    20.5368  -14.4072
            9   C1a C    21.7434  -16.4998
            10  O7a O    19.3301  -15.1075
            11  O7a O    20.5368  -13.0235
            12  C8y C    18.1235  -14.4072
            13  C8x C    16.9253  -15.1161
            14  C8x C    18.1319  -13.0235
            15  C8y C    15.7273  -14.4158
            16  C8x C    16.9253  -12.3315
            17  C8x C    15.7273  -13.0235
            18  N1d N    14.5207  -15.1161 #+
            19  C1a C    13.2297  -15.8078
            20  C1a C    15.1955  -16.5167
            21  C1a C    13.7191  -13.6986
            22  C1a C    25.3483  -13.0200
            23  O7a O    26.5359  -16.5200
            24  C8x C    28.9241  -16.5199
            25  C8x C    30.1367  -17.2197
            26  C8x C    31.3490  -16.5195
            27  C8y C    31.3488  -15.1070
            28  C8x C    30.1362  -14.4072
            29  N1d N    32.5638  -14.4052 #+
            30  C1a C    34.1262  -13.4252
            31  C1a C    31.8666  -13.1981
            32  C1a C    33.2669  -15.6225
            33  X   Br   13.8638  -11.7821 #-
            34  X   Br   32.1300  -11.5500 #-
            35  C1b C    24.1482  -15.1075
            36  C1b C    22.9500  -14.4072
            37  C1b C    24.1482  -15.1075
            38  C1b C    22.9500  -14.4072
            39  C1b C    24.1482  -15.1075
            40  C1b C    22.9500  -14.4072
            41  C1b C    24.1482  -15.1075
            42  C1b C    22.9500  -14.4072
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     7   8 1
            5     7   9 1
            6     8  10 1
            7     8  11 2
            8    10  12 1
            9    12  13 1
            10   12  14 2
            11   13  15 2
            12   14  16 1
            13   15  17 1
            14   15  18 1
            15   18  19 1
            16   18  20 1
            17   18  21 1
            18   16  17 2
            19    4  22 1
            20    3  23 2
            21    1  24 2
            22   24  25 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26    1  28 1
            27   27  29 1
            28   29  30 1
            29   29  31 1
            30   29  32 1
            31    4   5 1
            32    5   6 1
            33    6  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  42 1
            41   42   7 1


entry: D00668
formula: C16H19ClN2. C4H4O4
remark: Therapeutic category: 4419
comment: Component of Celestamine (TN)
name:
--- 
- D-Chlorpheniramine maleate (JP15)
- Dexchlorpheniramine maleate (USP)
- Mylaramine (TN)
- Polaramine (TN)

kcf:
ATOM        27
            1   C8x C    20.6148  -17.3864
            2   C8y C    20.6148  -18.7909
            3   C8x C    21.8313  -19.4932
            4   C8x C    23.0477  -18.7909
            5   C8y C    23.0477  -17.3864
            6   C8x C    21.8313  -16.6840
            7   C8x C    25.4806  -18.7909
            8   C8y C    25.4806  -17.3864
            9   C1c C    24.2641  -16.6840
            10  C8x C    26.6971  -19.4932
            11  C8x C    27.9134  -18.7909
            12  C8x C    27.9134  -17.3864
            13  N5x N    26.6971  -16.6840
            14  X   Cl   19.3984  -19.4932
            15  C1b C    24.2641  -15.2794
            16  C1b C    25.4827  -14.5758
            17  N1c N    25.4827  -13.1727
            18  C1a C    26.6827  -12.4797
            19  C1a C    24.2497  -12.4607
            20  C6a C    33.4389  -15.9340
            21  C2b C    32.7702  -14.7804
            22  O6a O    32.8450  -17.1623
            23  O6a O    34.7766  -15.9277
            24  C2b C    31.1688  -14.7865
            25  C6a C    30.5061  -15.9461
            26  O6a O    29.1684  -15.9461
            27  O6a O    31.1811  -17.1684
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   20  21 1
            22   20  22 1
            23   20  23 2
            24   21  24 2
            25   24  25 1
            26   25  26 1
            27   25  27 2


entry: D00669
name: --- - Diphenhydramine hydrochloride (JP15/USP) - Benadryl (TN)
formula: C17H21NO. HCl
activity: Antihistaminic
remark: Therapeutic category: 4411
comment:
Component of Asthpyllin (TN), Asdrin (TN), Borraginol N (TN), Strong restamin cortisone (TN), Travelmin (TN)

kcf:
ATOM        20
            1   X   Cl   34.6500  -16.2400
            2   C1c C    28.0247  -15.1856
            3   C8y C    26.8139  -15.8899
            4   C8y C    29.2415  -15.8899
            5   O2a O    28.0306  -13.7884
            6   C8x C    26.8139  -17.2930
            7   C8x C    25.6030  -15.1856
            8   C8x C    29.2358  -17.2930
            9   C8x C    30.4465  -15.1856
            10  C1b C    29.2415  -13.0840
            11  C8x C    25.6030  -17.9856
            12  C8x C    24.3862  -15.8899
            13  C8x C    30.4465  -17.9856
            14  C8x C    31.6632  -15.8899
            15  C8x C    24.3862  -17.2930
            16  C8x C    31.6573  -17.2930
            17  C1b C    30.4774  -13.7950
            18  N1c N    31.6739  -13.1016
            19  C1a C    32.8632  -13.7857
            20  C1a C    31.6717  -11.6927
BOND        20
            1     6  11 2
            2     7  12 1
            3     8  13 1
            4     9  14 2
            5    11  15 1
            6    13  16 2
            7    12  15 2
            8    14  16 1
            9     2   3 1
            10    2   4 1
            11    2   5 1
            12    3   6 1
            13    3   7 2
            14    4   8 2
            15    4   9 1
            16    5  10 1
            17   10  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1


entry: D00670
name: --- - Donepezil hydrochloride (JAN/USAN) - Aricept (TN)
formula: C24H29NO3. HCl
remark: Therapeutic category: 1190
activity:
Alzheimer's desease treatment [adjunct]; Dementia symptoms treatment adjunct; Cognition adjuvant; Inhibitor [acetylcholinesterase]

kcf:
ATOM        29
            1   C1y C    29.6800  -15.1900
            2   C1b C    28.4200  -15.8900
            3   C1y C    27.2300  -15.1900
            4   C1x C    27.2300  -13.8600
            5   C1x C    26.0400  -15.8900
            6   C1x C    26.0400  -13.1600
            7   C1x C    24.8500  -15.2600
            8   N1y N    24.8500  -13.8600
            9   C1b C    23.5900  -13.1600
            10  C8y C    22.4000  -13.8600
            11  C8x C    21.2100  -13.1600
            12  C8x C    22.4000  -15.2600
            13  C8x C    20.0200  -13.8600
            14  C8x C    21.2100  -15.8900
            15  C8x C    20.0200  -15.2600
            16  C1x C    29.6800  -13.7900
            17  C5x C    31.0115  -15.6226
            18  C8y C    31.8344  -14.4900
            19  C8y C    31.0115  -13.3574
            20  O5x O    31.4403  -16.9422
            21  C8x C    33.2344  -14.4900
            22  C8y C    33.9382  -13.2708
            23  O2a O    35.3497  -13.2706
            24  C8y C    33.2536  -12.0855
            25  C8x C    31.8502  -12.0857
            26  O2a O    33.9420  -10.8930
            27  C1a C    35.3497  -10.8928
            28  C1a C    36.0369  -12.0801
            29  X   Cl   35.1400  -16.1700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15    7   8 1
            16   14  15 1
            17    1  16 1
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1
            22   17  20 2
            23   18  21 2
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   24  25 1
            28   25  19 2
            29   24  26 1
            30   26  27 1
            31   23  28 1


entry: D00671
name: --- - Fexofenadine hydrochloride (JAN/USAN) - Allegra (TN)
formula: C32H39NO4. HCl
activity: Antihistaminic
remark: Therapeutic category: 4490
kcf:
ATOM        38
            1   C8x C     4.7600  -25.5500
            2   C8x C     4.7600  -26.9500
            3   C8x C     5.9724  -27.6500
            4   C8x C     7.1849  -26.9500
            5   C8y C     7.1849  -25.5500
            6   C8x C     5.9724  -24.8500
            7   C8x C     9.6097  -26.9500
            8   C8y C     9.6097  -25.5500
            9   C1d C     8.3973  -24.8500
            10  C8x C    10.8222  -27.6500
            11  C8x C    12.0346  -26.9500
            12  C8x C    12.0346  -25.5500
            13  C8x C    10.8222  -24.8500
            14  C1y C     8.3973  -23.4500
            15  C1x C     9.6118  -22.7488
            16  C1x C     9.6118  -21.3488
            17  N1y N     8.3993  -20.6488
            18  C1x C     7.1849  -21.3500
            19  C1x C     7.1849  -22.7500
            20  O1a O     7.1849  -24.1500
            21  C1b C     8.3993  -19.2500
            22  C1b C     9.6123  -18.5497
            23  C1b C    10.8080  -19.2402
            24  C1c C    11.9952  -18.5549
            25  C8y C    13.1865  -19.2429
            26  O1a O    11.9954  -17.1502
            27  C8x C    13.1865  -20.6497
            28  C8x C    14.3989  -21.3498
            29  C8y C    15.6113  -20.6498
            30  C8x C    15.6114  -19.2430
            31  C8x C    14.3990  -18.5429
            32  C1d C    16.8228  -21.3493
            33  C6a C    18.0178  -20.6593
            34  O6a O    19.2053  -21.3450
            35  O6a O    18.0179  -19.2503
            36  C1a C    15.8329  -22.3393
            37  C1a C    17.8128  -22.3393
            38  X   Cl   16.5900  -25.3400
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1


entry: D00672
name: --- - Hydroxyzine hydrochloride (JP15/USP) - Atarax (TN) - Vistaril (TN)
formula: C21H27ClN2O2. 2HCl
activity: Tranquilizer [minor]
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C8x C     8.6800  -18.1300
            2   C8y C     8.6800  -19.5300
            3   C8x C     9.8924  -20.2300
            4   C8x C    11.1049  -19.5300
            5   C8y C    11.1049  -18.1300
            6   C8x C     9.8924  -17.4300
            7   C8x C    13.5297  -19.5300
            8   C8y C    13.5297  -18.1300
            9   C1c C    12.3173  -17.4300
            10  N1y N    12.3173  -16.0300
            11  C1x C    13.5318  -15.3288
            12  C1x C    13.5318  -13.9288
            13  N1y N    12.3193  -13.2288
            14  C1x C    11.1049  -13.9300
            15  C1x C    11.1049  -15.3300
            16  C8x C    14.7422  -20.2300
            17  C8x C    15.9546  -19.5300
            18  C8x C    15.9546  -18.1300
            19  C8x C    14.7422  -17.4300
            20  X   Cl    7.4676  -20.2300
            21  C1b C    12.3193  -11.8300
            22  C1b C    13.5323  -11.1297
            23  O2a O    14.7280  -11.8202
            24  C1b C    15.9152  -11.1349
            25  C1b C    17.1065  -11.8229
            26  O1a O    18.2960  -11.1362
            27  X   Cl   17.8500  -15.4000
            28  X   Cl   17.8500  -15.4000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1


entry: D00673
name: --- - Ranitidine hydrochloride (JP15/USP) - Zantac (TN)
formula: C13H22N4O3S. HCl
activity: Antagonist [to histamine H2 receptors]
remark: Therapeutic category: 2325
kcf:
ATOM        22
            1   C8y C    20.0161  -22.1132
            2   O2x O    21.1391  -22.9555
            3   C8x C    20.4372  -20.7796
            4   C1b C    18.7526  -22.8151
            5   C8y C    22.2622  -22.1132
            6   C8x C    21.8410  -20.7796
            7   N1c N    17.5594  -22.1132
            8   C1b C    23.4554  -22.8151
            9   C1a C    16.3661  -22.8151
            10  C1a C    17.5594  -20.7094
            11  S2a S    24.6487  -22.1132
            12  C1b C    25.9121  -22.8151
            13  C1b C    27.1055  -22.1132
            14  N1b N    28.2988  -22.8151
            15  C2c C    29.4920  -22.1132
            16  C2b C    30.7555  -22.8151
            17  N1b N    29.4920  -20.7094
            18  N2b N    31.9487  -22.1132 #+
            19  C1a C    28.2988  -20.0074
            20  O3a O    31.9487  -20.7094
            21  O0  O    33.1420  -22.8151 #-
            22  X   Cl   31.0360  -25.9542
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  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 1
            19   18  20 2
            20   18  21 1
            21    5   6 2


entry: D00674
name: --- - Naratriptan hydrochloride (JAN/USAN) - Amerge (TN)
formula: C17H25N3O2S. HCl
activity: Antimigraine
remark: Therapeutic category: 2160
kcf:
ATOM        24
            1   C8y C    26.2002  -18.8507
            2   C8y C    27.5340  -18.4120
            3   C8y C    26.2060  -20.2548
            4   C8x C    24.9892  -18.1547
            5   C1y C    27.9610  -17.0840
            6   C8x C    28.3589  -19.5470
            7   N4x N    27.5398  -20.6818
            8   C8x C    24.9892  -20.9568
            9   C8y C    23.7840  -18.8567
            10  C1x C    27.0191  -16.0486
            11  C1x C    29.3300  -16.7915
            12  C8x C    23.7840  -20.2548
            13  C1b C    22.5790  -18.1547
            14  C1x C    27.4463  -14.7148
            15  C1x C    29.7570  -15.4577
            16  C1b C    21.3680  -18.8567
            17  N1y N    28.8152  -14.4223
            18  S4a S    20.1629  -18.1547
            19  N1b N    18.9519  -18.8567
            20  O3c O    21.3737  -17.4526
            21  O3c O    18.9519  -17.4467
            22  C1a C    17.7410  -18.1547
            23  C1a C    29.2466  -13.0803
            24  X   Cl   31.0100  -18.7600
BOND        25
            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    5  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21   19  22 1
            22    6   7 1
            23    9  12 1
            24   15  17 1
            25   17  23 1


entry: D00675
name: --- - Rizatriptan benzoate (JAN/USAN) - Maxalt (TN)
formula: C15H19N5. C7H6O2
activity: Antimigraine
remark: Therapeutic category: 2160
kcf:
ATOM        29
            1   C8y C    24.3024  -20.1246
            2   C8y C    24.3024  -21.5299
            3   C8y C    25.6377  -19.6931
            4   C8x C    23.0895  -19.4249
            5   N4x N    25.6377  -21.9672
            6   C8x C    23.0895  -22.2296
            7   C8x C    26.4599  -20.8244
            8   C1b C    26.0051  -18.3403
            9   C8y C    21.8707  -20.1246
            10  C8x C    21.8707  -21.5240
            11  C1b C    27.3637  -18.0020
            12  C1b C    20.5179  -19.7631
            13  N1c N    27.7427  -16.6550
            14  N4y N    20.1623  -18.4103
            15  C1a C    29.1014  -16.3110
            16  C1a C    26.6173  -15.5063
            17  C8x C    18.7628  -18.4860
            18  N5x N    20.5179  -17.0574
            19  N5x N    18.2555  -17.1799
            20  C8x C    19.3401  -16.3051
            21  C8y C    32.9562  -20.0375
            22  C8x C    31.7432  -20.7373
            23  C8x C    34.1633  -20.7373
            24  C6a C    32.9562  -18.6440
            25  C8x C    31.7432  -22.1310
            26  C8x C    34.1633  -22.1310
            27  O6a O    34.1690  -17.9442
            28  O6a O    31.7492  -17.9442
            29  C8x C    32.9562  -22.8249
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 2
            20    5   7 1
            21    9  10 2
            22   19  20 1
            23   21  22 1
            24   21  23 2
            25   21  24 1
            26   22  25 2
            27   23  26 1
            28   24  27 1
            29   24  28 2
            30   25  29 1
            31   26  29 2


entry: D00676
name: --- - Sumatriptan succinate (JAN/USAN) - Imitrex statdose (TN)
formula: C14H21N3O2S. C4H6O4
activity: Antimigraine
remark: Therapeutic category: 2160
kcf:
ATOM        28
            1   C8y C    23.6794  -17.9951
            2   C8y C    23.6853  -19.3996
            3   C8y C    25.0140  -17.5639
            4   C8x C    22.4731  -17.2843
            5   N4x N    25.0197  -19.8250
            6   C8x C    22.4673  -20.0930
            7   C8x C    25.8357  -18.6886
            8   C1b C    25.3287  -16.1944
            9   C8y C    21.2553  -17.9893
            10  C8x C    21.2610  -19.3937
            11  C1b C    26.6633  -15.7807
            12  C1b C    20.0373  -17.2957
            13  N1c N    26.9720  -14.4170
            14  S4a S    18.8310  -18.0010
            15  C1a C    28.3066  -14.0033
            16  C1a C    25.9464  -13.4671
            17  N1b N    17.6247  -17.3017
            18  O3c O    19.8217  -19.0033
            19  O3c O    17.8344  -19.0033
            20  C1a C    16.4124  -18.0067
            21  C1b C    30.7583  -18.8477
            22  C1b C    31.9646  -18.1484
            23  C6a C    29.5461  -18.1543
            24  C6a C    33.1767  -18.8420
            25  O6a O    28.3397  -18.8536
            26  O6a O    29.5461  -16.7557
            27  O6a O    34.3889  -18.1426
            28  O6a O    33.1767  -20.2406
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   17  20 1
            20    5   7 1
            21    9  10 2
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 2


entry: D00677
name: --- - Granisetron hydrochloride (JAN/USAN) - Kytril (TN)
formula: C18H24N4O. HCl
activity: Anti-emetic
remark: Therapeutic category: 2391
kcf:
ATOM        24
            1   X   Cl   38.4938  -15.6255
            2   C1x C    25.8300  -15.8200
            3   C1x C    25.9700  -14.9100
            4   C1y C    26.9500  -15.5400
            5   C1y C    27.2300  -14.4200
            6   N1y N    26.0400  -13.1600
            7   C1x C    28.7000  -15.5400
            8   C1x C    28.4200  -14.4200
            9   C1y C    29.6800  -16.0300
            10  N1b N    30.7300  -16.9400
            11  C5a C    31.8500  -16.9400
            12  C8y C    32.4100  -15.8900
            13  O5a O    32.4100  -17.9900
            14  C1a C    25.3400  -12.0400
            15  C1x C    24.8500  -14.4200
            16  C8y C    33.7400  -15.8900
            17  C8y C    34.1600  -14.6300
            18  N4y N    33.1100  -13.8600
            19  N5x N    31.9900  -14.6300
            20  C8x C    34.6500  -16.8700
            21  C8x C    35.9100  -16.5900
            22  C8x C    36.3300  -15.3300
            23  C8x C    35.4200  -14.3500
            24  C1a C    33.1100  -12.5300
BOND        26
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 1
            5     5   8 1
            6     7   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   11  13 2
            11    5   6 1
            12    8   9 1
            13    6  14 1
            14    3  15 1
            15    2  15 1
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   12  19 2
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   17  23 2
            26   18  24 1


entry: D00678
name: --- - Ondansetron hydrochloride (JAN/USP) - Zofran (TN)
formula: C18H19N3O. 2H2O. HCl
activity: Anti-anxiety agent; Anti-emetic; Antischizophrenic
remark: Therapeutic category: 2391
kcf:
ATOM        25
            1   C8y C    24.3194  -17.5419
            2   C8y C    25.6534  -17.9866
            3   C8y C    24.3254  -16.1378
            4   C5x C    23.1143  -18.2440
            5   C8y C    26.4725  -16.8458
            6   C8x C    26.2326  -19.2620
            7   N4y N    25.6651  -15.7107
            8   C1x C    23.1143  -15.4416
            9   C1y C    21.8972  -17.5419
            10  O5x O    23.1200  -19.6424
            11  C8x C    27.8590  -16.9861
            12  C8x C    27.6251  -19.3966
            13  C1a C    26.1038  -14.3885
            14  C1x C    21.8972  -16.1378
            15  C1b C    20.6921  -18.2440
            16  C8x C    28.4325  -18.2617
            17  N4y N    19.4810  -17.5419
            18  C8y C    19.3405  -16.1437
            19  C8x C    18.2056  -18.1095
            20  N5x N    17.9598  -15.8512
            21  C1a C    20.3819  -15.2076
            22  C8x C    17.2694  -17.0681
            23  O0  O    31.2862  -18.3832
            24  O0  O    31.2862  -16.8971
            25  X   Cl   30.8891  -15.3576
BOND        25
            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 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1


entry: D00679
name: --- - Ergotamine tartrate (JP15/USP) - Ergomar (TN)
formula: (C33H35N5O5)2. C4H6O6
activity: Analgesic [specific in migraine]
remark: Therapeutic category: 1149
comment: Component of Cafergot (TN), Cleamine A (TN)
kcf:
ATOM        96
            1   C1z C    20.7987  -14.2382
            2   N1y N    20.7919  -15.5582
            3   C1y C    21.9436  -13.5783
            4   O2x O    19.6404  -13.5783
            5   O1a O    20.7853  -12.9184
            6   C1y C    21.9301  -16.2250
            7   C5x C    18.5022  -15.5649
            8   N1y N    23.0817  -14.2450
            9   C1x C    21.9436  -12.2583
            10  C1z C    18.5022  -14.2382
            11  C5x C    23.0749  -15.5717
            12  C1b C    21.9301  -17.5448
            13  O5x O    17.5595  -16.5011
            14  C1x C    24.2266  -13.5918
            15  C1x C    24.2332  -12.2651
            16  N1b N    16.8119  -13.5043
            17  C1a C    18.4956  -12.8241
            18  O5x O    24.2266  -16.2384
            19  C8y C    23.0614  -18.2115
            20  C5a C    15.3169  -14.2247
            21  C8x C    23.0480  -19.5315
            22  C8x C    24.2063  -17.5583
            23  C1y C    15.3169  -15.5582
            24  O5a O    14.1653  -13.5648
            25  C8x C    24.1862  -20.1983
            26  C8x C    25.3376  -18.2250
            27  C2x C    14.1653  -16.2115
            28  C1x C    16.4551  -16.2115
            29  C8x C    25.3310  -19.5450
            30  C2y C    14.1653  -17.5381
            31  N1y N    16.4551  -17.5381
            32  C8y C    13.0138  -18.1914
            33  C1y C    15.3169  -18.2049
            34  C1a C    17.6066  -18.2049
            35  C8y C    13.0138  -19.5247
            36  C8x C    11.8690  -17.5313
            37  C1x C    15.3101  -19.5315
            38  C8y C    14.1586  -20.1848
            39  C8y C    11.8690  -20.1848
            40  C8x C    10.7242  -18.1914
            41  C8x C    14.1586  -21.5046
            42  N4x N    11.8690  -21.5046
            43  C8x C    10.7242  -19.5247
            44  C1c C    30.7344  -17.4708
            45  C1c C    31.9466  -16.7704
            46  C6a C    29.5222  -16.7771
            47  O1a O    30.7412  -18.8716
            48  C6a C    33.1588  -17.4641
            49  O1a O    31.9399  -15.3629
            50  O6a O    28.3100  -17.4776
            51  O6a O    29.5155  -15.3696
            52  O6a O    34.3710  -16.7636
            53  O6a O    33.1519  -18.8648
            54  C1z C    20.7987  -14.2382
            55  N1y N    20.7919  -15.5582
            56  C1y C    21.9301  -16.2250
            57  C5x C    23.0749  -15.5717
            58  O5x O    24.2266  -16.2384
            59  N1y N    23.0817  -14.2450
            60  C1y C    21.9436  -13.5783
            61  C1x C    21.9436  -12.2583
            62  C1x C    24.2332  -12.2651
            63  C1x C    24.2266  -13.5918
            64  C1b C    21.9301  -17.5448
            65  C8y C    23.0614  -18.2115
            66  C8x C    23.0480  -19.5315
            67  C8x C    24.1862  -20.1983
            68  C8x C    25.3310  -19.5450
            69  C8x C    25.3376  -18.2250
            70  C8x C    24.2063  -17.5583
            71  C5x C    18.5022  -15.5649
            72  O5x O    17.5595  -16.5011
            73  C1z C    18.5022  -14.2382
            74  O2x O    19.6404  -13.5783
            75  N1b N    16.8119  -13.5043
            76  C5a C    15.3169  -14.2247
            77  C1y C    15.3169  -15.5582
            78  C2x C    14.1653  -16.2115
            79  C2y C    14.1653  -17.5381
            80  C8y C    13.0138  -18.1914
            81  C8y C    13.0138  -19.5247
            82  C8y C    14.1586  -20.1848
            83  C8x C    14.1586  -21.5046
            84  N4x N    11.8690  -21.5046
            85  C8y C    11.8690  -20.1848
            86  C8x C    10.7242  -19.5247
            87  C8x C    10.7242  -18.1914
            88  C8x C    11.8690  -17.5313
            89  C1x C    15.3101  -19.5315
            90  C1y C    15.3169  -18.2049
            91  N1y N    16.4551  -17.5381
            92  C1x C    16.4551  -16.2115
            93  C1a C    17.6066  -18.2049
            94  O5a O    14.1653  -13.5648
            95  C1a C    18.4956  -12.8241
            96  O1a O    20.7853  -12.9184
BOND        109
            1    44  45 1
            2    44  46 1
            3    44  47 1 #Up
            4    45  48 1
            5    45  49 1 #Up
            6    46  50 1
            7    46  51 2
            8    48  52 1
            9    48  53 2
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 1 #Down
            14    2   6 1
            15    2   7 1
            16    3   8 1
            17    3   9 1
            18    4  10 1
            19    6  11 1
            20    6  12 1 #Down
            21    7  13 2
            22    8  14 1
            23    9  15 1
            24   10  16 1 #Down
            25   10  17 1 #Up
            26   11  18 2
            27   12  19 1
            28   16  20 1
            29   19  21 2
            30   19  22 1
            31   23  20 1 #Up
            32   20  24 2
            33   21  25 1
            34   22  26 2
            35   23  27 1
            36   23  28 1
            37   25  29 2
            38   27  30 2
            39   28  31 1
            40   30  32 1
            41   30  33 1
            42   31  34 1
            43   32  35 1
            44   32  36 2
            45   33  37 1
            46   35  38 1
            47   35  39 2
            48   36  40 1
            49   38  41 2
            50   39  42 1
            51   39  43 1
            52    7  10 1
            53    8  11 1
            54   14  15 1
            55   26  29 1
            56   31  33 1
            57   37  38 1
            58   40  43 2
            59   41  42 1
            60   54  55 1
            61   54  60 1
            62   54  74 1
            63   54  96 1 #Down
            64   55  56 1
            65   55  71 1
            66   60  59 1
            67   60  61 1
            68   74  73 1
            69   56  57 1
            70   56  64 1 #Down
            71   71  72 2
            72   59  63 1
            73   61  62 1
            74   73  75 1 #Down
            75   73  95 1 #Up
            76   57  58 2
            77   64  65 1
            78   75  76 1
            79   65  66 2
            80   65  70 1
            81   77  76 1 #Up
            82   76  94 2
            83   66  67 1
            84   70  69 2
            85   77  78 1
            86   77  92 1
            87   67  68 2
            88   78  79 2
            89   92  91 1
            90   79  80 1
            91   79  90 1
            92   91  93 1
            93   80  81 1
            94   80  88 2
            95   90  89 1
            96   81  82 1
            97   81  85 2
            98   88  87 1
            99   82  83 2
            100  85  84 1
            101  85  86 1
            102  71  73 1
            103  59  57 1
            104  63  62 1
            105  69  68 1
            106  91  90 1
            107  89  82 1
            108  87  86 2
            109  83  84 1


entry: D00680
name: --- - Methylergonovine maleate (USP) - Methylergometrine maleate (JP15) - Methergine (TN)
formula: C20H25N3O2. C4H4O4
activity: Oxytocic
remark: Therapeutic category: 2531
kcf:
ATOM        33
            1   C8y C    16.2515  -18.1993
            2   C8y C    16.2515  -16.8352
            3   C8y C    17.4232  -18.8696
            4   C8y C    15.0681  -18.8696
            5   C2y C    17.4291  -16.1648
            6   C8x C    15.0741  -16.1590
            7   C1x C    18.5949  -18.2110
            8   C8x C    17.4232  -20.2336
            9   N4x N    15.0681  -20.2336
            10  C8x C    13.8965  -18.1993
            11  C1y C    18.6065  -16.8410
            12  C2x C    17.4291  -14.8066
            13  C8x C    13.8965  -16.8352
            14  N1y N    19.7725  -16.1648
            15  C1y C    18.6065  -14.1304
            16  C1x C    19.7725  -14.8066
            17  C1a C    20.9558  -16.8410
            18  C5a C    18.6124  -12.7780
            19  N1b N    19.7899  -12.1019
            20  O5a O    17.4348  -12.0959
            21  C1c C    20.9499  -12.7664
            22  C1b C    22.1216  -12.0959
            23  C1b C    20.9495  -14.1610
            24  C1a C    23.3267  -12.7978
            25  O1a O    22.1572  -14.8585
            26  C6a C    29.0135  -16.5578
            27  C2b C    28.3275  -15.3818
            28  O6a O    28.3333  -17.7394
            29  O6a O    30.3718  -16.5518
            30  C2b C    26.6970  -15.3875
            31  C6a C    26.0238  -16.5693
            32  O6a O    24.6584  -16.5693
            33  O6a O    26.7087  -17.7451
BOND        35
            1     5  11 1
            2     5  12 2
            3     6  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    14  17 1
            8    15  18 1 #Up
            9    18  19 1
            10   18  20 2
            11   19  21 1
            12   21  22 1
            13    7  11 1
            14    8   9 1
            15   10  13 2
            16   15  16 1
            17   21  23 1 #Up
            18   22  24 1
            19    1   2 1
            20   23  25 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    2   6 2
            25    3   7 1
            26    3   8 2
            27    4   9 1
            28    4  10 1
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 2
            33   30  31 1
            34   31  32 1
            35   31  33 2


entry: D00681
name: --- - Methysergide maleate (USP) - Sansert (TN)
formula: C21H27N3O2. C4H4O4
activity: Vasoconstrictor [specific in migraine]
remark: Therapeutic category: 2160
kcf:
ATOM        34
            1   C8y C    17.0483  -18.4347
            2   C8y C    17.0657  -17.0805
            3   C8y C    18.2332  -19.1234
            4   C8y C    15.8574  -19.1234
            5   C2y C    18.2564  -16.4034
            6   C8x C    15.8808  -16.3974
            7   C1x C    19.4298  -18.4580
            8   C8x C    18.2332  -20.4951
            9   N4y N    15.8574  -20.4951
            10  C8x C    14.6959  -18.4463
            11  C1y C    19.4298  -17.0921
            12  C2x C    18.2682  -15.0375
            13  C8x C    14.6959  -17.0805
            14  C1a C    14.8711  -21.4816
            15  N1y N    20.6205  -16.4208
            16  C1y C    19.4472  -14.3661
            17  C1x C    20.6322  -15.0549
            18  C1a C    21.7937  -17.1038
            19  C5a C    19.4413  -12.9886
            20  N1b N    20.6264  -12.3057
            21  O5a O    18.2564  -12.3057
            22  C1c C    21.8054  -12.9828
            23  C1b C    22.9903  -12.3000
            24  C1b C    21.7997  -14.3487
            25  C1a C    24.1753  -12.9771
            26  O1a O    22.9846  -15.0375
            27  C2b C    29.1076  -15.5279
            28  C2b C    27.4733  -15.5336
            29  C6a C    29.7905  -16.7011
            30  C6a C    26.8019  -16.7128
            31  O6a O    29.1134  -17.8744
            32  O6a O    31.1507  -16.7594
            33  O6a O    25.4360  -16.7128
            34  O6a O    27.4849  -17.8860
BOND        36
            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
            30   27  28 2
            31   27  29 1
            32   28  30 1
            33   29  31 1
            34   29  32 2
            35   30  33 1
            36   30  34 2


entry: D00682
name: --- - Carboprost tromethamine (USP) - Hemabate (TN)
formula: C21H36O5. C4H11NO3
activity: Oxytocic
remark: Therapeutic category: 2499
kcf:
ATOM        34
            1   C1d C    34.6935  -15.9249
            2   C1b C    33.5499  -15.2656
            3   C1b C    34.6935  -17.2730
            4   C1b C    35.8373  -15.2830
            5   N1a N    34.7345  -14.0985
            6   O1a O    32.4061  -15.9249
            7   O1a O    35.8373  -17.9323
            8   O1a O    36.9985  -15.9425
            9   C1b C    25.0549  -14.0436
            10  C1b C    26.2479  -14.7324
            11  C1b C    27.4409  -14.0436
            12  C6a C    28.6340  -14.7324
            13  O6a O    29.8270  -14.0436
            14  C1y C    20.0540  -16.5233
            15  C1y C    20.0540  -15.1457
            16  C1y C    18.7453  -14.7324
            17  C1x C    17.9188  -15.8345
            18  C1y C    18.7453  -16.9366
            19  O1a O    18.3242  -13.4208
            20  O1a O    18.3242  -18.2483
            21  C1b C    21.2470  -14.0436
            22  C2b C    22.3713  -14.7324
            23  C2b C    23.9555  -14.7324
            24  O6a O    28.6340  -16.1097
            25  C2b C    21.2470  -17.6943
            26  C2b C    22.4401  -17.0055
            27  C1d C    23.6331  -17.6943
            28  C1b C    24.8261  -17.0055
            29  C1b C    26.0192  -17.6943
            30  C1b C    27.2122  -17.0055
            31  C1b C    28.4052  -17.6943
            32  C1a C    22.6591  -18.6683
            33  O1a O    24.6073  -18.6683
            34  C1a C    29.5856  -17.0127
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   14  18 1
            17   16  19 1 #Down
            18   18  20 1 #Down
            19   15  21 1 #Down
            20   21  22 1
            21   22  23 2
            22    9  23 1
            23   12  24 2
            24   14  25 1 #Up
            25   25  26 2
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   27  32 1 #Up
            32   27  33 1 #Down
            33   31  34 1


entry: D00683
name: --- - Salbutamol sulfate (JP15) - Albuterol sulfate (USP) - Ventolin (TN)
formula: (C13H21NO3)2. H2SO4
activity: Bronchodilator
remark: Therapeutic category: 2254
kcf:
ATOM        39
            1   C8y C    21.5532  -15.2544
            2   C8x C    20.2937  -15.9541
            3   C1c C    22.7428  -15.9541
            4   C8x C    21.5532  -13.8549
            5   C8y C    19.1041  -15.2544
            6   C1b C    23.9324  -15.2544
            7   O1a O    22.7428  -17.3536
            8   C8x C    20.2937  -13.1551
            9   C8y C    19.1041  -13.8549
            10  C1b C    17.9145  -15.9541
            11  N1b N    25.1919  -15.9541
            12  O1a O    17.9145  -13.1551
            13  O1a O    16.6550  -15.2544
            14  C1d C    26.3815  -15.2544
            15  C1a C    27.5711  -15.9541
            16  C1a C    26.3815  -13.8549
            17  C1a C    27.5935  -14.5546
            18  S4a S    32.8895  -15.4644
            19  O1d O    31.4899  -15.4644
            20  O1d O    34.2890  -15.4644
            21  O3c O    32.8895  -14.0649
            22  O3c O    32.8895  -16.8639
            23  C8y C    21.5532  -15.2544
            24  C8x C    20.2937  -15.9541
            25  C8y C    19.1041  -15.2544
            26  C8y C    19.1041  -13.8549
            27  O1a O    17.9145  -13.1551
            28  C8x C    20.2937  -13.1551
            29  C8x C    21.5532  -13.8549
            30  C1b C    17.9145  -15.9541
            31  O1a O    16.6550  -15.2544
            32  C1c C    22.7428  -15.9541
            33  C1b C    23.9324  -15.2544
            34  N1b N    25.1919  -15.9541
            35  C1d C    26.3815  -15.2544
            36  C1a C    27.5711  -15.9541
            37  C1a C    26.3815  -13.8549
            38  C1a C    27.5935  -14.5546
            39  O1a O    22.7428  -17.3536
BOND        38
            1    18  19 1
            2    18  20 1
            3    18  21 2
            4    18  22 2
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 2
            9     3   6 1
            10    3   7 1
            11    4   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 1
            15    9  12 1
            16   10  13 1
            17   11  14 1
            18   14  15 1
            19   14  16 1
            20    8   9 2
            21   14  17 1
            22   23  24 1
            23   23  32 1
            24   23  29 2
            25   24  25 2
            26   32  33 1
            27   32  39 1
            28   29  28 1
            29   25  26 1
            30   25  30 1
            31   33  34 1
            32   26  27 1
            33   30  31 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   28  26 2
            38   35  38 1


entry: D00684
name: --- - Bitolterol mesilate (JAN) - Bitolterol mesylate (USAN) - Tornalate (TN)
formula: C28H31NO5. CH4SO3
activity: Bronchodilator
remark: Therapeutic category: 2252
kcf:
ATOM        39
            1   S4a S    31.5702  -18.6125
            2   C1a C    30.1764  -18.6067
            3   O1d O    32.9641  -18.6125
            4   O3c O    31.5644  -17.2186
            5   O3c O    31.5644  -20.0122
            6   C8y C    26.5399  -14.2854
            7   C1c C    27.7531  -14.9859
            8   C1b C    28.9665  -14.2854
            9   N1b N    30.1797  -14.9859
            10  C1d C    31.3930  -14.2854
            11  C8x C    26.5399  -12.8845
            12  C8x C    25.3266  -12.1840
            13  C8y C    24.1133  -12.8845
            14  C8y C    24.1133  -14.2854
            15  C8x C    25.3266  -14.9859
            16  O1a O    27.7531  -16.3869
            17  C1a C    32.6062  -13.5849
            18  O7a O    22.8813  -12.1730
            19  O7a O    22.8813  -14.9969
            20  C7a C    21.6753  -12.8691
            21  C8y C    20.4922  -12.1859
            22  C8x C    20.4923  -10.7832
            23  C8x C    19.2791  -10.0826
            24  C8y C    18.0658  -10.7830
            25  C8x C    18.0656  -12.1856
            26  C8x C    19.2788  -12.8862
            27  C1a C    16.8512  -10.0816
            28  O7a O    21.6749  -14.2850
            29  C7a C    22.8813  -16.3979
            30  C8y C    21.6848  -17.0887
            31  O7a O    24.1017  -17.1026
            32  C8x C    20.4874  -16.3971
            33  C8x C    19.2740  -17.0975
            34  C8y C    19.2738  -18.4985
            35  C8x C    20.4712  -19.1900
            36  C8x C    21.6846  -18.4897
            37  C1a C    18.0508  -19.2046
            38  C1a C    30.6397  -13.0795
            39  C1a C    32.1228  -15.4539
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14    6  15 1
            15    7  16 1
            16   10  17 1
            17   13  18 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   24  27 1
            28   20  28 2
            29   19  29 1
            30   29  30 1
            31   29  31 2
            32   30  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   30  36 1
            38   34  37 1
            39   10  38 1
            40   10  39 1


entry: D00685
name: --- - Orciprenaline sulfate (JP15) - Metaproterenol sulfate (USP) - Alupent (TN)
formula: (C11H17NO3)2. H2SO4
activity: Bronchodilator
remark: Therapeutic category: 2252
kcf:
ATOM        35
            1   C8y C    22.0811  -19.6871
            2   C8x C    20.8691  -20.3923
            3   C8x C    22.0811  -18.2886
            4   C1c C    23.2933  -20.3923
            5   C8y C    19.6511  -19.6871
            6   C8y C    20.8691  -17.5893
            7   C1b C    24.5113  -19.6871
            8   O1a O    23.2991  -21.7909
            9   C8x C    19.6511  -18.2886
            10  O1a O    18.4448  -20.3923
            11  O1a O    20.8691  -16.1848
            12  N1b N    25.7233  -20.3864
            13  C1c C    26.9355  -19.6813
            14  C1a C    28.1476  -20.3864
            15  C1a C    26.9355  -18.2827
            16  S4a S    33.8138  -18.9878
            17  O1d O    32.4211  -18.9820
            18  O1d O    35.2125  -18.9878
            19  O3c O    33.8081  -17.5951
            20  O3c O    33.8081  -20.3806
            21  C8y C    22.0811  -19.6871
            22  C8x C    20.8691  -20.3923
            23  C8y C    19.6511  -19.6871
            24  C8x C    19.6511  -18.2886
            25  C8y C    20.8691  -17.5893
            26  C8x C    22.0811  -18.2886
            27  O1a O    20.8691  -16.1848
            28  O1a O    18.4448  -20.3923
            29  C1c C    23.2933  -20.3923
            30  C1b C    24.5113  -19.6871
            31  N1b N    25.7233  -20.3864
            32  C1c C    26.9355  -19.6813
            33  C1a C    28.1476  -20.3864
            34  C1a C    26.9355  -18.2827
            35  O1a O    23.2991  -21.7909
BOND        34
            1    16  17 1
            2    16  18 1
            3    16  19 2
            4    16  20 2
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    4   8 1
            12    5   9 2
            13    5  10 1
            14    6  11 1
            15    7  12 1
            16   12  13 1
            17   13  14 1
            18   13  15 1
            19    6   9 1
            20   21  22 2
            21   21  26 1
            22   21  29 1
            23   22  23 1
            24   26  25 2
            25   29  30 1
            26   29  35 1
            27   23  24 2
            28   23  28 1
            29   25  27 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   25  24 1


entry: D00686
name: --- - Pirbuterol acetate (USAN) - Maxair (TN)
formula: C12H20N2O3. C2H4O2
activity: Bronchodilator
remark: Therapeutic category: 2259
kcf:
ATOM        21
            1   C6a C    31.6213  -20.3817
            2   C1a C    30.4165  -21.0860
            3   O6a O    32.8321  -21.0860
            4   O6a O    31.6156  -18.9850
            5   C8y C    22.3679  -19.1881
            6   N5x N    23.5792  -18.4893
            7   C1c C    21.1624  -18.4836
            8   C8x C    22.3679  -20.5916
            9   C8y C    24.7904  -19.1881
            10  C1b C    19.9454  -19.1881
            11  O1a O    21.1624  -17.0858
            12  C8x C    23.5792  -21.2904
            13  C8y C    24.7904  -20.5916
            14  C1b C    26.0075  -18.4893
            15  N1b N    18.7341  -18.4836
            16  O1a O    26.0075  -21.2904
            17  O1a O    27.2187  -19.1881
            18  C1d C    17.5170  -19.1881
            19  C1a C    16.3010  -19.8875
            20  C1a C    16.8228  -17.9849
            21  C1a C    18.2178  -20.4019
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 2
            7     6   9 2
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   12  13 2
            18   18  19 1
            19   18  20 1
            20   18  21 1


entry: D00687
name: --- - Salmeterol xinafoate (JAN/USAN) - Serevent (TN)
formula: C25H37NO4. C11H8O3
activity: Bronchodilator
remark: Therapeutic category: 2259
kcf:
ATOM        44
            1   C8y C    24.8790  -21.6118
            2   C8y C    24.8790  -20.2054
            3   C8x C    26.0997  -22.3186
            4   C8x C    23.6511  -22.3186
            5   C8y C    26.0997  -19.5128
            6   C8x C    23.6581  -19.4915
            7   C8x C    27.3063  -21.6118
            8   C8x C    22.4231  -21.6118
            9   C8y C    27.3063  -20.2054
            10  O1a O    26.0997  -18.1207
            11  C8x C    22.4301  -20.1911
            12  C6a C    28.5057  -19.5128
            13  O6a O    29.7121  -20.2054
            14  O6a O    28.5057  -18.1207
            15  C8y C    17.9252  -15.4863
            16  C8x C    16.7188  -14.7868
            17  C8x C    17.9252  -16.8857
            18  C1c C    19.1318  -14.7868
            19  C8y C    15.5052  -15.4863
            20  C8x C    16.7188  -17.5996
            21  C1b C    20.3384  -15.4793
            22  O1a O    19.1248  -13.3874
            23  C8y C    15.5052  -16.8857
            24  C1b C    14.2915  -14.7868
            25  N1b N    21.5521  -14.7795
            26  O1a O    14.2915  -17.5996
            27  O1a O    13.0778  -15.4863
            28  C1b C    22.7515  -15.4721
            29  C1b C    23.9722  -14.7725
            30  C1b C    25.1858  -15.4650
            31  C1b C    26.3852  -14.7725
            32  C1b C    27.5991  -15.4650
            33  C1b C    28.8055  -14.7652
            34  O2a O    30.0121  -15.4507
            35  C1b C    31.2185  -14.7509
            36  C1b C    32.4394  -15.4435
            37  C1b C    33.6530  -14.7439
            38  C1b C    34.8597  -15.4365
            39  C8y C    36.0661  -14.7367
            40  C8x C    37.2727  -15.4292
            41  C8x C    36.0590  -13.3375
            42  C8x C    38.4934  -14.7296
            43  C8x C    37.2654  -12.6307
            44  C8x C    38.4863  -13.3303
BOND        46
            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     5  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14    7   9 1
            15    8  11 1
            16   15  16 2
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   17  20 2
            21   18  21 1
            22   18  22 1
            23   19  23 2
            24   19  24 1
            25   21  25 1
            26   23  26 1
            27   24  27 1
            28   25  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 2
            41   39  41 1
            42   40  42 1
            43   41  43 2
            44   42  44 2
            45   20  23 1
            46   43  44 1


entry: D00688
name: --- - Terbutaline sulfate (JP15/USP) - Brethine (TN)
formula: (C12H19NO3)2. H2SO4
activity: Bronchodilator
remark: Therapeutic category: 2252
kcf:
ATOM        37
            1   C8y C    21.3597  -18.5637
            2   C1c C    22.5457  -19.2614
            3   C8x C    21.3597  -17.1684
            4   C8x C    20.1737  -19.2614
            5   C1b C    23.8015  -18.5637
            6   O1a O    22.5455  -20.6567
            7   C8y C    20.1737  -16.4707
            8   C8y C    18.9179  -18.5637
            9   N1b N    24.9875  -19.2614
            10  C8x C    18.9179  -17.1684
            11  O1a O    20.1737  -15.0754
            12  O1a O    17.7319  -19.2614
            13  C1d C    26.1735  -18.5637
            14  C1a C    27.4293  -19.2614
            15  C1a C    27.4293  -17.8661
            16  C1a C    26.1738  -17.1684
            17  S4a S    32.1734  -17.8661
            18  O1d O    30.7781  -17.8661
            19  O1d O    33.5687  -17.8661
            20  O3c O    32.1734  -16.4707
            21  O3c O    32.1734  -19.2614
            22  C8y C    21.3597  -18.5637
            23  C1c C    22.5457  -19.2614
            24  C1b C    23.8015  -18.5637
            25  N1b N    24.9875  -19.2614
            26  C1d C    26.1735  -18.5637
            27  C1a C    27.4293  -19.2614
            28  C1a C    27.4293  -17.8661
            29  C1a C    26.1738  -17.1684
            30  O1a O    22.5455  -20.6567
            31  C8x C    21.3597  -17.1684
            32  C8y C    20.1737  -16.4707
            33  C8x C    18.9179  -17.1684
            34  C8y C    18.9179  -18.5637
            35  C8x C    20.1737  -19.2614
            36  O1a O    17.7319  -19.2614
            37  O1a O    20.1737  -15.0754
BOND        36
            1    17  18 1
            2    17  19 1
            3    17  20 2
            4    17  21 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    4   8 2
            12    5   9 1
            13    7  10 2
            14    7  11 1
            15    8  12 1
            16    9  13 1
            17   13  14 1
            18   13  15 1
            19   13  16 1
            20    8  10 1
            21   22  23 1
            22   22  31 2
            23   22  35 1
            24   23  24 1
            25   23  30 1
            26   31  32 1
            27   35  34 2
            28   24  25 1
            29   32  33 2
            30   32  37 1
            31   34  36 1
            32   25  26 1
            33   26  27 1
            34   26  28 1
            35   26  29 1
            36   34  33 1


entry: D00689
formula: C28H37ClO7
activity: Glucocorticoid
remark: Same as: C07813 Therapeutic category: 1329 2259 2399 2646
name:
--- 
- Beclometasone dipropionate (JP15)
- Beclomethasone dipropionate (USP)
- Beclovent (TN)
- Vanceril (TN)

kcf:
ATOM        36
            1   C1z C    23.0609  -16.7586
            2   C1z C    21.8700  -17.4241
            3   C1y C    24.2402  -17.4591
            4   C5a C    23.0842  -14.9491
            5   O7a O    24.2576  -16.0521
            6   C1y C    21.8467  -18.7959
            7   C1x C    20.6790  -16.7352
            8   C1a C    21.8583  -16.0289
            9   C1x C    24.2226  -18.8309
            10  C1a C    25.4368  -18.1537
            11  C1b C    21.8932  -14.2369
            12  O5a O    24.2984  -14.2719
            13  C7a C    25.6411  -16.0521
            14  C1y C    20.6557  -19.4673
            15  C1y C    19.4939  -17.4007
            16  O7a O    20.6849  -14.9258
            17  C1b C    26.3242  -14.8553
            18  O7a O    26.3359  -17.2548
            19  C1z C    19.4823  -18.7784
            20  C1x C    20.6557  -20.8334
            21  O1a O    18.3031  -16.7235
            22  C7a C    19.4823  -14.2311
            23  C1a C    27.7077  -14.8553
            24  C1z C    18.2914  -19.4556
            25  X   Cl   19.4706  -20.1386
            26  C1x C    19.4706  -21.5163
            27  C1b C    18.2855  -14.9258
            28  O7a O    19.4765  -12.8417
            29  C2y C    18.2855  -20.8275
            30  C2x C    17.1063  -18.7725
            31  C1a C    18.2797  -18.0836
            32  C1a C    17.0887  -14.2311
            33  C2x C    17.1063  -21.5106
            34  C2x C    15.9270  -19.4556
            35  C5x C    15.9270  -20.8275
            36  O5x O    14.7362  -21.5046
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   27  32 1
            32   29  33 2
            33   30  34 2
            34   33  35 1
            35   35  36 2
            36    6   9 1
            37   15  19 1
            38   26  29 1
            39   34  35 1


entry: D00690
name: --- - Mometasone furoate (JAN/USP) - Elocon (TN)
formula: C27H30Cl2O6
activity: Steroid [topical]
remark: Same as: C07817 Therapeutic category: 2646
kcf:
ATOM        35
            1   C1z C    26.7893  -16.6935
            2   C1z C    25.6087  -17.3775
            3   C1y C    27.9002  -17.3832
            4   O7a O    28.6759  -15.5837
            5   C5a C    26.7776  -15.3199
            6   C1y C    25.6087  -18.7393
            7   C1x C    24.4278  -16.6877
            8   C1a C    25.6027  -15.9862
            9   C1x C    27.9642  -18.7453
            10  C1a C    29.3087  -17.7456
            11  C7a C    30.0671  -15.5837
            12  C1b C    27.9819  -14.6242
            13  O5a O    25.5736  -14.6359
            14  C1y C    24.4221  -19.4233
            15  C1y C    23.2412  -17.3715
            16  C8y C    30.7569  -14.3796
            17  O7a O    30.7569  -16.7879
            18  X   Cl   27.9702  -13.2330
            19  C1z C    23.2355  -18.7393
            20  C1x C    24.4278  -20.7911
            21  O1a O    22.0489  -16.6760
            22  C8x C    32.1422  -14.2393
            23  O2x O    30.1958  -13.1229
            24  C1z C    22.0546  -19.4233
            25  X   Cl   23.2295  -20.1014
            26  C1x C    23.2412  -21.4809
            27  C8x C    32.4286  -12.8774
            28  C8x C    31.2246  -12.1817
            29  C2y C    22.0546  -20.7969
            30  C2x C    20.8680  -18.7393
            31  C1a C    22.0429  -18.0555
            32  C2x C    20.8680  -21.4809
            33  C2x C    19.6814  -19.4233
            34  C5x C    19.6814  -20.7969
            35  O5x O    18.4890  -21.4750
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 2
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   29  32 2
            32   30  33 2
            33   32  34 1
            34   34  35 2
            35    6   9 1
            36   15  19 1
            37   26  29 1
            38   27  28 2
            39   33  34 1


entry: D00691
name: --- - Diprophylline (JAN) - Dyphylline (USP) - Lufyllin (TN)
formula: C10H14N4O4
activity: Bronchodilator
remark: Same as: C07819 Therapeutic category: 2115 2251
comment: Component of Travelmin (TN), Asthma (TN), Asthpyllin (TN), Anysumer F (TN)
kcf:
ATOM        18
            1   C8y C    28.8400  -14.7000
            2   C8y C    28.8400  -16.1000
            3   N4y N    30.1700  -14.2800
            4   C8y C    27.6500  -14.0000
            5   N4y N    27.6500  -16.8000
            6   N5x N    30.1700  -16.5900
            7   C1b C    31.3600  -13.5800
            8   C8x C    31.0100  -15.4700
            9   N4y N    26.3900  -14.7000
            10  O5x O    27.6500  -12.6000
            11  C8y C    26.3900  -16.1000
            12  C1a C    27.6500  -18.2700
            13  C1c C    32.5500  -14.2800
            14  C1a C    25.2000  -14.0000
            15  O5x O    25.2000  -16.8000
            16  C1b C    33.8100  -13.5800
            17  O1a O    32.5500  -15.6800
            18  O1a O    35.0000  -14.2800
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18    6   8 2
            19    9  11 1


entry: D00693
name: --- - Chlordiazepoxide hydrochloride (JAN/USP) - Librium (TN)
formula: C16H14ClN3O. HCl
activity: Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        22
            1   C2y C    27.1723  -15.8483
            2   C8y C    26.3292  -14.7374
            3   C8y C    26.6648  -13.3790
            4   N2x N    27.9273  -12.8002
            5   N2y N    28.5798  -15.8036 #+
            6   C2y C    29.1824  -13.4232
            7   C1x C    29.4693  -14.7936
            8   C8x C    25.6565  -12.4094
            9   C8x C    24.3129  -12.7980
            10  C8y C    23.9773  -14.1564
            11  C8x C    24.9856  -15.1257
            12  C1a C    31.5608  -12.9254
            13  N1b N    30.2278  -12.4877
            14  X   Cl   22.6109  -14.5513
            15  C8y C    26.5371  -17.0995
            16  C8x C    25.1338  -17.0995
            17  O0  O    29.1538  -17.1181 #-
            18  C8x C    24.4330  -18.3135
            19  C8x C    25.1338  -19.5273
            20  C8x C    26.5371  -19.5273
            21  C8x C    27.2379  -18.3135
            22  X   Cl   31.4300  -19.0400
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 2
            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   12  13 1
            14    6  13 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18    5  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2


entry: D00694
name: --- - Clorazepate dipotassium (JAN/USP) - Tranxene (TN)
formula: C16H10ClN2O3. KOH. K
activity: Tranquilizer [minor]
remark: Therapeutic category: 1124
kcf:
ATOM        25
            1   C2y C    24.3534  -14.2894
            2   C8y C    23.5113  -13.1798
            3   C8y C    23.8465  -11.8230
            4   N1x N    25.1075  -11.2449
            5   N2x N    25.7592  -14.3146
            6   C5x C    26.3611  -11.8672
            7   C1y C    26.6476  -13.2359
            8   C8x C    22.8394  -10.8546
            9   C8x C    21.4974  -11.2427
            10  C8y C    21.1622  -12.5995
            11  C8x C    22.1693  -13.5676
            12  X   Cl   19.7974  -12.9939
            13  C8y C    23.7189  -15.5391
            14  C8x C    22.3173  -15.5391
            15  C8x C    21.6173  -16.7516
            16  C8x C    22.3173  -17.9640
            17  C8x C    23.7189  -17.9640
            18  C8x C    24.4189  -16.7516
            19  C6a C    27.8601  -13.9359
            20  O0  O    29.0725  -13.2359 #-
            21  O5x O    27.4703  -11.0095
            22  O6a O    27.8601  -15.3300
            23  Z   K    30.5200  -13.3000 #+
            24  Z   K    27.5100  -17.3600
            25  O1a O    28.9100  -17.3600
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   19  20 1
            23    6  21 2
            24   19  22 2
            25   24  25 1


entry: D00695
name: --- - Flurazepam hydrochloride (USP) - Flurazepam dihydrochloride - Dalmane (TN)
formula: C21H23ClFN3O. 2HCl
activity: Anticonvulsants; Relaxant [muscle]; Sedative-hypnotic
remark: Therapeutic category: 1124
kcf:
ATOM        29
            1   X   Cl   36.4700  -16.9400
            2   C2y C    31.1500  -17.4300
            3   C8y C    30.3100  -16.3100
            4   C8y C    30.6600  -14.9100
            5   N1y N    31.9200  -14.3500
            6   N2x N    32.6200  -17.4300
            7   C5x C    33.1800  -14.9800
            8   C1x C    33.4600  -16.3800
            9   C8x C    29.6800  -13.9300
            10  C8x C    28.3500  -14.3500
            11  C8y C    28.0000  -15.6800
            12  C8x C    28.9800  -16.6600
            13  O5x O    34.1600  -14.0700
            14  X   Cl   26.6000  -16.1000
            15  C8y C    30.5200  -18.6900
            16  C8x C    29.1200  -18.6900
            17  C8x C    28.4200  -19.8800
            18  C8x C    29.1200  -21.0700
            19  C8x C    30.5200  -21.0700
            20  C8y C    31.2200  -19.8800
            21  X   F    32.6900  -19.8800
            22  C1b C    31.9200  -12.9500
            23  C1b C    33.1100  -12.3200
            24  N1c N    33.1100  -10.8500
            25  C1b C    34.3000  -10.1500
            26  C1b C    31.9200  -10.1500
            27  C1a C    30.7300  -10.8500
            28  C1a C    35.4900  -10.8500
            29  X   Cl   36.4700  -16.9400
BOND        29
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    7  13 2
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 2
            22   20  21 1
            23    5  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   25  28 1


entry: D00696
name: --- - Midazolam hydrochloride (USAN) - Versed (TN)
formula: C18H13ClFN3. HCl
activity: Anesthetic [injectable]
remark: Therapeutic category: 1124
kcf:
ATOM        24
            1   C8y C    23.3254  -15.8521
            2   C8y C    23.3195  -17.1207
            3   N4y N    24.8160  -14.9928
            4   C8x C    22.2088  -15.2032
            5   C2y C    24.0911  -17.9974
            6   C8x C    22.2147  -17.7811
            7   C8y C    26.3007  -15.7819
            8   C8y C    25.1023  -13.3327
            9   C8x C    21.0982  -15.8581
            10  C8y C    24.0969  -19.3010
            11  N2x N    25.5292  -17.9974
            12  C8y C    21.1040  -17.1381
            13  C1x C    26.3066  -17.2668
            14  C8x C    27.5167  -14.6129
            15  N5x N    26.7742  -13.0930
            16  C1a C    23.9274  -12.1284
            17  C8y C    25.2251  -19.9323
            18  C8x C    22.9747  -19.9383
            19  X   Cl   19.9992  -17.7870
            20  C8x C    25.2310  -21.2360
            21  X   F    26.3826  -19.2543
            22  C8x C    22.9804  -21.2417
            23  C8x C    24.1028  -21.8790
            24  X   Cl   30.0652  -16.5362
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 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15    8  16 1
            16   10  17 1
            17   10  18 2
            18   12  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23    9  12 1
            24   11  13 1
            25   14  15 1
            26   22  23 2


entry: D00697
name: --- - Flumazenil (JAN/USP) - Romazicon (TN)
formula: C15H14FN3O3
activity: Antagonist [to benzodiazepine]
remark: Same as: C07825 Therapeutic category: 2219
kcf:
ATOM        22
            1   C5x C    10.4234  -11.5594
            2   C8y C     9.5813  -10.4498
            3   C8y C     9.9165   -9.0930
            4   N4y N    11.1775   -8.5149
            5   N1y N    11.8292  -11.5846
            6   C8y C    12.4311   -9.1372
            7   C1x C    12.7176  -10.5059
            8   C8x C     8.9094   -8.1246
            9   C8x C     7.5674   -8.5127
            10  C8y C     7.2322   -9.8695
            11  C8x C     8.2393  -10.8376
            12  X   F     5.8674  -10.2639
            13  O5x O     9.7889  -12.8091
            14  C1a C    12.4025  -12.8276
            15  C8y C    13.4103   -8.1372
            16  N5x N    12.7619   -6.8969
            17  C8x C    11.3820   -7.1303
            18  C7a C    14.8103   -8.1372
            19  O7a O    15.5101   -9.3492
            20  O7a O    15.5248   -6.8989
            21  C1b C    16.9396   -9.3485
            22  C1a C    17.6542  -10.5842
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 2
            15    5  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1


entry: D00699
name: --- - Butabarbital sodium (USP) - Butabarb (TN)
formula: C10H15N2O3. Na
activity: Sedative-hypnotic
remark: Therapeutic category: 1125
kcf:
ATOM        16
            1   C1z C    19.2437  -11.5501
            2   C5x C    19.2437  -12.9660
            3   C5x C    18.0494  -10.8685
            4   C1c C    20.6363  -11.5443
            5   C1b C    19.2322  -10.1402
            6   N1x N    18.0494  -13.6652
            7   O5x O    20.4614  -13.6652
            8   N2x N    16.8258  -11.5501
            9   O5x O    18.0494   -9.4701
            10  C1b C    21.3238  -10.3325
            11  C1a C    21.3355  -12.7562
            12  C1a C    20.4440   -9.4294
            13  C2y C    16.8258  -12.9660
            14  C1a C    22.7163  -10.3325
            15  O0  O    15.6080  -13.6652 #-
            16  Z   Na   14.3728  -12.1153 #+
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15    8  13 2


entry: D00701
name: --- - Phenobarbital sodium (JAN/USP) - Luminal sodium (TN)
formula: C12H11N2O3. Na
activity: Anticonvulsant; Sedative-hypnotic
remark: Therapeutic category: 1125
kcf:
ATOM        18
            1   C1z C    25.6023  -19.5651
            2   C8y C    26.8072  -18.8573
            3   C5x C    25.6023  -20.9690
            4   C5x C    24.3621  -18.8807
            5   C1b C    26.8014  -20.2611
            6   C8x C    28.0180  -19.5417
            7   C8x C    26.7897  -17.4536
            8   N1x N    24.3621  -21.6709
            9   O5x O    26.7955  -21.6709
            10  N2x N    23.1573  -19.5651
            11  O5x O    24.3621  -17.4653
            12  C1a C    28.2053  -20.2611
            13  C8x C    29.2230  -18.8340
            14  C8x C    27.9946  -16.7457
            15  C2y C    23.1573  -20.9690
            16  C8x C    29.2113  -17.4359
            17  O0  O    21.9465  -21.6650 #-
            18  Z   Na   20.0103  -19.7054 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 1
            17   10  15 2
            18   14  16 1


entry: D00702
name: --- - Buspirone hydrochloride (USP) - Buspar (TN)
formula: C21H31N5O2. HCl
activity: Tranquilizer [minor]
remark: Therapeutic category: 1129
kcf:
ATOM        29
            1   C1z C    30.6703  -12.8797
            2   C1x C    29.4326  -12.1783
            3   C1x C    30.6740  -14.2783
            4   C5x C    28.2471  -12.9204
            5   C5x C    29.4419  -15.0222
            6   N1y N    28.2509  -14.3190
            7   O5x O    27.0095  -12.2190
            8   O5x O    29.4440  -16.3742
            9   C1b C    27.0637  -15.0147
            10  C1b C    25.8261  -14.3132
            11  C1b C    24.6389  -15.0088
            12  C1b C    23.4014  -14.3074
            13  N1y N    22.2159  -15.0496
            14  C1x C    20.9783  -14.3482
            15  C1x C    22.2197  -16.4482
            16  C1x C    19.7911  -15.0437
            17  C1x C    20.9859  -17.1454
            18  N1y N    19.7949  -16.4424
            19  C8y C    18.5612  -17.1396
            20  N5x N    17.3702  -16.4366
            21  N5x N    18.5183  -18.5383
            22  C8x C    16.0664  -17.1338
            23  C8x C    17.3311  -19.2338
            24  C8x C    16.0935  -18.5308
            25  C1x C    32.0020  -13.3124
            26  C1x C    32.8245  -12.1795
            27  C1x C    32.0012  -11.0471
            28  C1x C    30.6698  -11.4802
            29  X   Cl   32.5491  -16.1055
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   17  18 1
            26   23  24 2
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    1  28 1


entry: D00704
name: --- - Ethchlorvynol (JAN/USP) - Placidyl (TN)
formula: C7H9ClO
activity: Sedative-hypnotic
remark: Same as: C07833 Therapeutic category: 1129
kcf:
ATOM        9
            1   X   Cl    9.3324   -9.9400
            2   C2b C    10.5449  -10.6400
            3   C2b C    11.7573   -9.9400
            4   C1d C    12.9697  -10.6400
            5   C1b C    14.1822   -9.9400
            6   C1a C    15.3946  -10.6400
            7   C3b C    12.9697  -12.0399
            8   O1a O    12.9697   -8.9600
            9   C3a C    12.9697  -13.4399
BOND        8
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     4   8 1
            8     7   9 3


entry: D00706
name: --- - Zolpidem tartrate (JAN/USAN) - Ambien (TN)
formula: (C19H21N3O)2. C4H6O6
activity: Sedative-hypnotic
remark: Therapeutic category: 1129
kcf:
ATOM        56
            1   C8y C    19.9502  -16.5666
            2   C8y C    20.7843  -15.4409
            3   N4y N    18.6204  -16.1292
            4   C1b C    19.9445  -17.9607
            5   C8y C    22.1841  -15.4469
            6   N5x N    19.9562  -14.2979
            7   C8y C    18.6263  -14.7236
            8   C8x C    17.4130  -16.8291
            9   C5a C    21.1576  -18.6547
            10  C8x C    22.8783  -16.6542
            11  C8x C    22.8900  -14.2336
            12  C8x C    17.4130  -14.0237
            13  C8y C    16.1942  -16.1234
            14  N1c N    21.1576  -20.0546
            15  O5a O    22.3709  -17.9490
            16  C8x C    24.2782  -16.6600
            17  C8x C    24.2898  -14.2395
            18  C8x C    16.1942  -14.7236
            19  C1a C    14.9809  -16.8291
            20  C1a C    22.3709  -20.7428
            21  C1a C    19.9445  -20.7487
            22  C8y C    24.9838  -15.4585
            23  C1a C    26.3837  -15.4643
            24  C1c C    32.6423  -17.7973
            25  C1c C    33.8437  -17.0974
            26  C6a C    31.4292  -17.1033
            27  O1a O    32.6423  -19.1972
            28  C6a C    35.0570  -17.7856
            29  O1a O    33.8437  -15.6918
            30  O6a O    30.2159  -17.8032
            31  O6a O    31.4233  -15.7035
            32  O6a O    36.2701  -17.0916
            33  O6a O    35.0511  -19.1914
            34  C8y C    19.9502  -16.5666
            35  C8y C    20.7843  -15.4409
            36  C8y C    22.1841  -15.4469
            37  C8x C    22.8783  -16.6542
            38  C8x C    24.2782  -16.6600
            39  C8y C    24.9838  -15.4585
            40  C1a C    26.3837  -15.4643
            41  C8x C    24.2898  -14.2395
            42  C8x C    22.8900  -14.2336
            43  N5x N    19.9562  -14.2979
            44  C8y C    18.6263  -14.7236
            45  N4y N    18.6204  -16.1292
            46  C8x C    17.4130  -16.8291
            47  C8y C    16.1942  -16.1234
            48  C1a C    14.9809  -16.8291
            49  C8x C    16.1942  -14.7236
            50  C8x C    17.4130  -14.0237
            51  C1b C    19.9445  -17.9607
            52  C5a C    21.1576  -18.6547
            53  N1c N    21.1576  -20.0546
            54  C1a C    22.3709  -20.7428
            55  C1a C    19.9445  -20.7487
            56  O5a O    22.3709  -17.9490
BOND        59
            1    24  25 1
            2    24  26 1
            3    24  27 1 #Up
            4    25  28 1
            5    25  29 1 #Up
            6    26  30 1
            7    26  31 2
            8    28  32 1
            9    28  33 2
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 1
            17    4   9 1
            18    5  10 2
            19    5  11 1
            20    7  12 1
            21    8  13 2
            22    9  14 1
            23    9  15 2
            24   10  16 1
            25   11  17 2
            26   12  18 2
            27   13  19 1
            28   14  20 1
            29   14  21 1
            30   16  22 2
            31   22  23 1
            32    6   7 2
            33   13  18 1
            34   17  22 1
            35   34  35 2
            36   34  45 1
            37   34  51 1
            38   35  36 1
            39   35  43 1
            40   45  44 1
            41   45  46 1
            42   51  52 1
            43   36  37 2
            44   36  42 1
            45   44  50 1
            46   46  47 2
            47   52  53 1
            48   52  56 2
            49   37  38 1
            50   42  41 2
            51   50  49 2
            52   47  48 1
            53   53  54 1
            54   53  55 1
            55   38  39 2
            56   39  40 1
            57   43  44 2
            58   47  49 1
            59   41  39 1


entry: D00710
name: --- - Sodium valproate (JP15) - Valproate sodium (USAN) - Depakene (TN) - Selenica (TN)
formula: C8H15O2. Na
activity: Anticonvulsant
remark: Therapeutic category: 1139 1179
kcf:
ATOM        11
            1   C1c C    24.8619  -18.6957
            2   C1b C    24.8619  -17.3175
            3   C1b C    23.6530  -19.4139
            4   C6a C    26.0650  -19.4139
            5   C1b C    23.6472  -16.6109
            6   C1b C    22.4441  -18.6957
            7   O6a O    27.2738  -18.6957
            8   O0  O    26.0650  -20.8098 #-
            9   C1a C    22.4384  -17.3175
            10  C1a C    21.2412  -19.4139
            11  Z   Na   28.5001  -20.7280 #+
BOND        9
            1     1   2 1
            2     1   3 1
            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     6  10 1


entry: D00711
name: --- - Ketamine hydrochloride (JP15/USP) - Ketalar (TN)
formula: C13H16ClNO. HCl
activity: Anesthetic
remark: Therapeutic category: 1119
kcf:
ATOM        17
            1   C1z C    25.6660  -16.9811
            2   C8y C    24.4548  -17.6859
            3   C5x C    27.0636  -17.0395
            4   C1x C    24.9498  -15.7756
            5   N1b N    26.3588  -18.1925
            6   C8y C    23.2376  -16.9870
            7   C8x C    24.4548  -19.0836
            8   C1x C    27.7508  -15.7523
            9   O5x O    27.7741  -18.1809
            10  C1x C    25.6427  -14.5585
            11  C1a C    25.6660  -19.4038
            12  C8x C    22.0262  -17.6859
            13  X   Cl   23.2493  -15.5893
            14  C8x C    23.2434  -19.7882
            15  C1x C    27.0403  -14.5411
            16  C8x C    22.0262  -19.0836
            17  X   Cl   30.1792  -16.9112
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1


entry: D00712
name: --- - Methohexital sodium (USP) - Brevital sodium (TN)
formula: C14H17N2O3. Na
activity: Anesthetic [intravenous]
remark: Therapeutic category: 1115
kcf:
ATOM        20
            1   C1z C    25.4040  -19.0692
            2   C5x C    25.4040  -20.4699
            3   C5x C    24.1902  -18.3632
            4   C1c C    26.7930  -19.0692
            5   C1b C    25.3983  -17.6686
            6   N1y N    24.1902  -21.1702
            7   O5x O    26.6063  -21.1702
            8   N2x N    22.9705  -19.0692
            9   O5x O    24.2486  -16.9566
            10  C3b C    27.4876  -17.8554
            11  C1a C    27.7851  -20.0556
            12  C2b C    26.6063  -16.9683
            13  C2y C    22.9705  -20.4699
            14  C1a C    24.2486  -22.5708
            15  C3b C    28.8880  -17.8554
            16  C2a C    26.6063  -15.5676
            17  O0  O    21.7508  -21.1643 #-
            18  C1b C    29.5767  -16.6415
            19  C1a C    30.9716  -16.6415
            20  Z   Na   20.4436  -19.2094 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14   10  15 3
            15   12  16 2
            16   13  17 1
            17   15  18 1
            18   18  19 1
            19    8  13 2


entry: D00713
name: --- - Thiamylal sodium (JP15) - Surital (TN)
formula: C12H17N2O2S. Na
activity: Anesthetic [intravenous]
remark: Therapeutic category: 1115
kcf:
ATOM        18
            1   C1z C    26.1276  -18.6319
            2   C5x C    26.1276  -20.0395
            3   C5x C    24.9186  -17.9370
            4   C1c C    27.5235  -18.6319
            5   C1b C    26.1218  -17.2361
            6   N1x N    24.9186  -20.7461
            7   O5x O    27.3308  -20.7461
            8   N2x N    23.6980  -18.6319
            9   O5x O    24.9012  -16.5295
            10  C1b C    28.2127  -17.4172
            11  C1a C    28.4987  -19.6306
            12  C2b C    27.3308  -16.5353
            13  C2y C    23.6980  -20.0395
            14  C1b C    29.6084  -17.4172
            15  C2a C    27.3308  -15.1395
            16  S0  S    22.4775  -20.7344 #-
            17  C1a C    30.3034  -16.2082
            18  Z   Na   20.0940  -20.8783 #+
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17    8  13 2


entry: D00714
name: --- - Thiopental sodium (JP15/USP) - Pentothal (TN)
formula: C11H17N2O2S. Na
activity: Anesthetic [intravenous]; Anticonvulsant
remark: Therapeutic category: 1115
kcf:
ATOM        17
            1   C1z C    26.2911  -18.1358
            2   C5x C    25.0763  -17.4408
            3   C5x C    26.2911  -19.5434
            4   C1c C    27.6811  -18.1358
            5   C1b C    26.2851  -16.7400
            6   N1x N    23.8557  -18.1358
            7   O5x O    25.0646  -16.0333
            8   N2x N    25.0763  -20.2443
            9   O5x O    27.4941  -20.2443
            10  C1b C    28.3760  -16.9210
            11  C1a C    28.6680  -19.1229
            12  C1a C    27.4941  -16.0391
            13  C2y C    23.8557  -19.5434
            14  C1b C    29.7720  -16.9210
            15  S0  S    22.6350  -20.2383 #-
            16  C1a C    30.4612  -15.7120
            17  Z   Na   20.3971  -20.2427 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16    8  13 2


entry: D00715
name: --- - Methscopolamine bromide - Pamine (TN)
formula: C18H24NO4. Br
remark: Therapeutic category: 2329
kcf:
ATOM        24
            1   C1y C    19.6529  -18.9513
            2   C1y C    18.9805  -20.0740
            3   C1y C    20.5886  -18.6121
            4   O2x O    18.0507  -18.9509
            5   C1y C    20.3194  -19.5360
            6   N2y N    19.5828  -17.5479 #+
            7   C1x C    22.1147  -18.6064
            8   C1x C    22.0503  -19.5360
            9   C1a C    19.9160  -16.2732
            10  C1a C    18.2554  -16.8756
            11  C1y C    23.3894  -20.1383
            12  O7a O    24.4419  -20.9336
            13  C7a C    25.5645  -20.9336
            14  C1c C    26.3072  -20.1441
            15  O7a O    26.1200  -21.9393
            16  C8y C    27.6344  -20.1500
            17  C1b C    25.7868  -19.2028
            18  C8x C    28.2893  -18.9981
            19  C8x C    28.3127  -21.2844
            20  O1a O    26.4534  -18.1385
            21  C8x C    29.6050  -18.9864
            22  C8x C    29.6284  -21.2727
            23  C8x C    30.2716  -20.1149
            24  X   Br   33.3181  -19.9804 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1 #Down
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   21  23 2
            23    2   4 1
            24    5   6 1
            25    8  11 1
            26   22  23 1


entry: D00716
name: --- - Clidinium bromide (USP) - Quarzan (TN)
formula: C22H26NO3. Br
activity: Anticholinergic
remark: Therapeutic category: 2329
kcf:
ATOM        27
            1   C1d C    23.4266  -16.2222
            2   C8y C    22.1960  -16.9338
            3   C8y C    24.6514  -16.9338
            4   C7a C    23.4207  -14.8108
            5   C8x C    22.1960  -18.3509
            6   C8x C    20.9714  -16.2222
            7   C8x C    24.6456  -18.3509
            8   C8x C    25.8762  -16.2222
            9   O7a O    24.6514  -14.1168
            10  O7a O    22.1960  -14.1052
            11  C8x C    20.9714  -19.0567
            12  C8x C    19.7465  -16.9338
            13  C8x C    25.8762  -19.0567
            14  C8x C    27.1009  -16.9338
            15  C1y C    24.6397  -12.7054
            16  C8x C    19.7465  -18.3509
            17  C8x C    27.1009  -18.3509
            18  C1y C    25.9112  -11.9822
            19  C1x C    23.3859  -11.9647
            20  C1x C    25.9229  -10.5240
            21  C1x C    24.5580  -11.6730
            22  N2y N    23.3974  -10.5124 #+
            23  C1x C    24.6689   -9.7951
            24  C1x C    24.8205  -10.8449
            25  C1a C    22.0853   -9.9933
            26  O1a O    22.2142  -15.5222
            27  X   Br   27.9299  -10.9200 #-
BOND        29
            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     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   12  16 2
            26   14  17 1
            27   22  23 1
            28   22  24 1
            29    1  26 1


entry: D00717
name: --- - Dicyclomine hydrochloride (JAN/USP) - Bentyl (TN)
formula: C19H35NO2. HCl
activity: Anticholinergic
remark: Therapeutic category: 1239
comment: Component of Kolantyl (TN)
kcf:
ATOM        23
            1   C1z C    24.6390  -15.3263
            2   C1y C    24.6331  -18.0396
            3   C7a C    23.4811  -15.9872
            4   C1x C    25.7793  -15.9872
            5   C1x C    24.6331  -13.9873
            6   C1x C    23.4577  -18.7180
            7   C1x C    25.7967  -18.7180
            8   O7a O    22.3057  -15.2270
            9   O7a O    23.4811  -17.3262
            10  C1x C    26.9370  -15.3263
            11  C1x C    25.7793  -13.3324
            12  C1x C    23.4577  -20.0689
            13  C1x C    25.7967  -20.0689
            14  C1b C    21.1772  -15.9872
            15  C1x C    26.9370  -13.9873
            16  C1x C    24.6331  -20.7355
            17  C1b C    20.0310  -15.3263
            18  N1c N    18.8673  -15.9872
            19  C1b C    17.7153  -15.3263
            20  C1b C    18.8673  -17.3262
            21  C1a C    16.5693  -15.9872
            22  C1a C    17.7153  -17.9813
            23  X   Cl   18.9200  -19.6069
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   11  15 1
            23   13  16 1


entry: D00718
name: --- - Flavoxate hydrochloride (JP15/USAN) - Urispas (TN)
formula: C24H25NO4. HCl
activity: Relaxant [smooth muscle]
remark: Therapeutic category: 2590
kcf:
ATOM        30
            1   C8y C    24.0202  -17.4177
            2   C8y C    24.0144  -18.8212
            3   C8y C    22.8088  -16.7128
            4   O2x O    25.2375  -16.7187
            5   C8y C    25.2258  -19.5202
            6   C8x C    22.8088  -19.5143
            7   C7a C    22.8146  -15.3150
            8   C8x C    21.5915  -17.4177
            9   C8y C    26.4490  -17.4293
            10  C8y C    26.4431  -18.8270
            11  O5x O    25.2201  -20.9180
            12  C8x C    21.5915  -18.8212
            13  O7a O    21.5973  -14.6161
            14  O7a O    24.0261  -14.6161
            15  C8y C    27.6604  -16.7304
            16  C1a C    27.6487  -19.5318
            17  C1b C    20.3859  -15.3092
            18  C8x C    28.8660  -17.4410
            19  C8x C    27.6604  -15.3325
            20  C1b C    19.1745  -14.6103
            21  C8x C    30.0833  -16.7420
            22  C8x C    28.8777  -14.6394
            23  N1y N    17.9630  -15.3092
            24  C8x C    30.0890  -15.3442
            25  C1x C    16.7516  -14.6103
            26  C1x C    17.9630  -16.7071
            27  C1x C    15.5401  -15.3033
            28  C1x C    16.7516  -17.4117
            29  C1x C    15.5343  -16.7012
            30  X   Cl   18.1611  -19.7647
BOND        32
            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 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    8  12 2
            30    9  10 2
            31   22  24 1
            32   28  29 1


entry: D00719
name: --- - Hyoscyamine sulfate (USP) - Hyoscyamine sulfate dihydrate - Egacene (TN)
formula: (C17H23NO3. H2O)2. H2SO4
activity: Anticholinergic
remark: Same as: C07857 Therapeutic category: 2590
comment: Component of Barbidonna (TN)
kcf:
ATOM        49
            1   S4a S    37.4113  -13.8292
            2   O1d O    36.0485  -13.8935
            3   O1d O    38.7795  -13.8292
            4   O3c O    37.4054  -12.4667
            5   O3c O    37.4054  -15.1920
            6   O0  O    31.6463  -11.2177
            7   C1x C    23.0857  -14.9648
            8   C1x C    23.4059  -13.8213
            9   C1y C    24.2293  -14.6904
            10  C1y C    24.5495  -13.5469
            11  N1y N    23.3145  -12.2660
            12  C1x C    26.0589  -14.6904
            13  C1x C    25.7845  -13.5469
            14  C1y C    27.0653  -15.2393
            15  O7a O    28.1174  -16.1084
            16  C7a C    29.3067  -16.1084
            17  C1c C    29.9014  -15.0563
            18  O7a O    29.9014  -17.2062
            19  C8y C    31.0907  -15.0563
            20  C1b C    29.3067  -14.0500
            21  O1a O    29.9014  -12.9980
            22  C8x C    31.7800  -16.2506
            23  C8x C    33.1463  -16.2509
            24  C8x C    33.8297  -15.0677
            25  C8x C    33.1405  -13.8735
            26  C8x C    31.7742  -13.8732
            27  C1a C    22.5834  -11.1103
            28  O0  O    31.6463  -11.2177
            29  C1x C    23.0857  -14.9648
            30  C1x C    23.4059  -13.8213
            31  C1y C    24.5495  -13.5469
            32  C1x C    25.7845  -13.5469
            33  C1y C    27.0653  -15.2393
            34  C1x C    26.0589  -14.6904
            35  C1y C    24.2293  -14.6904
            36  N1y N    23.3145  -12.2660
            37  C1a C    22.5834  -11.1103
            38  O7a O    28.1174  -16.1084
            39  C7a C    29.3067  -16.1084
            40  C1c C    29.9014  -15.0563
            41  C8y C    31.0907  -15.0563
            42  C8x C    31.7800  -16.2506
            43  C8x C    33.1463  -16.2509
            44  C8x C    33.8297  -15.0677
            45  C8x C    33.1405  -13.8735
            46  C8x C    31.7742  -13.8732
            47  C1b C    29.3067  -14.0500
            48  O1a O    29.9014  -12.9980
            49  O7a O    29.9014  -17.2062
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   12  14 1
            12   14  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   16  18 2
            16   17  19 1
            17   17  20 1 #Down
            18   20  21 1
            19   10  11 1
            20   13  14 1
            21   19  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   19  26 1
            27   11  27 1
            28   29  30 1
            29   29  35 1
            30   30  31 1
            31   35  36 1
            32   35  34 1
            33   31  32 1
            34   34  33 1
            35   33  38 1 #Down
            36   38  39 1
            37   39  40 1
            38   39  49 2
            39   40  41 1
            40   40  47 1 #Down
            41   47  48 1
            42   31  36 1
            43   32  33 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   36  37 1


entry: D00720
name: --- - Mepenzolate bromide (JP15) - Cantil (TN)
formula: C21H26NO3. Br
activity: Anticholinergic
remark: Therapeutic category: 1231
comment: Component of Trancolon P (TN)
kcf:
ATOM        26
            1   C1d C    26.0691  -21.1431
            2   C8y C    24.8644  -21.8390
            3   C8y C    27.2737  -21.8448
            4   C7a C    26.0691  -19.7572
            5   O1a O    26.0574  -22.5348
            6   C8x C    24.8644  -23.2308
            7   C8x C    23.6539  -21.1431
            8   C8x C    27.2679  -23.2308
            9   C8x C    28.4784  -21.1431
            10  O7a O    27.2679  -19.0730
            11  O7a O    24.8644  -19.0613
            12  C8x C    23.6539  -23.9266
            13  C8x C    22.4494  -21.8390
            14  C8x C    28.4784  -23.9266
            15  C8x C    29.6829  -21.8448
            16  C1y C    27.3320  -17.6871
            17  C8x C    22.4494  -23.2308
            18  C8x C    29.6829  -23.2366
            19  C1x C    26.0981  -16.9620
            20  C1x C    28.6476  -16.9796
            21  N2y N    26.1098  -15.5410 #+
            22  C1x C    28.5950  -15.5468
            23  C1x C    27.3554  -14.8276
            24  C1a C    24.9012  -14.8338
            25  C1a C    24.8974  -16.2410
            26  X   Br   21.7534  -17.5994 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   21  24 1
            27   21  25 1


entry: D00721
name: --- - Methanthelinium bromide - Methantheline bromide - Banthine (TN)
formula: C21H26NO3. Br
remark: Therapeutic category: 2329
kcf:
ATOM        26
            1   C1y C    24.6974  -21.5148
            2   C8y C    23.4769  -22.2156
            3   C8y C    25.9003  -22.2213
            4   C7a C    24.7031  -20.1192
            5   C8y C    23.4769  -23.6054
            6   C8x C    22.2681  -21.5148
            7   C8y C    25.8886  -23.6112
            8   C8x C    27.1150  -21.5322
            9   O7a O    25.9120  -19.4242
            10  O7a O    23.4943  -19.4184
            11  O2x O    24.6857  -24.3119
            12  C8x C    22.2681  -24.3062
            13  C8x C    21.0533  -22.2156
            14  C8x C    27.0916  -24.3236
            15  C8x C    28.3179  -22.2447
            16  C1b C    25.9179  -18.0286
            17  C8x C    21.0593  -23.6112
            18  C8x C    28.3062  -23.6345
            19  C1b C    27.1325  -17.3336
            20  N1d N    27.1384  -15.9380 #+
            21  C1b C    28.3529  -15.2430
            22  C1b C    25.9296  -15.2372
            23  C1a C    28.4231  -16.7088
            24  C1a C    28.3587  -13.8474
            25  C1a C    24.7208  -15.9263
            26  X   Br   30.3851  -16.0782 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26   13  17 1
            27   15  18 1


entry: D00722
name: --- - Oxybutynin hydrochloride (JAN) - Oxybutynin chloride (USP) - Ditropan (TN)
formula: C22H31NO3. HCl
activity: Anticholinergic
remark: Therapeutic category: 2590
kcf:
ATOM        27
            1   C1x C    28.3141  -17.8299
            2   C1y C    28.3141  -16.4268
            3   C1x C    29.5769  -18.5315
            4   C1x C    30.7696  -17.8299
            5   C1x C    30.7696  -16.4268
            6   C1x C    29.5769  -15.7252
            7   C8x C    23.4733  -16.4268
            8   C8x C    23.4733  -17.8299
            9   C8x C    24.6660  -18.5315
            10  C8x C    25.9288  -17.8299
            11  C8y C    25.9288  -16.4268
            12  C8x C    24.6660  -15.7252
            13  C1d C    27.1215  -15.7252
            14  C7a C    27.1215  -14.3221
            15  O7a O    28.3141  -13.6205
            16  O7a O    25.9288  -13.6205
            17  C1b C    29.5068  -14.3221
            18  O1a O    25.9063  -15.0237
            19  C3b C    30.7276  -13.6304
            20  C3b C    31.9427  -12.9289
            21  C1b C    33.1579  -12.2273
            22  N1c N    34.3665  -12.9251
            23  C1b C    35.5699  -12.2300
            24  C1a C    36.7573  -12.9156
            25  C1b C    34.3665  -14.3220
            26  C1a C    35.5675  -15.0154
            27  X   Cl   34.2073  -16.9880
BOND        27
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18    2  13 1
            19   13  18 1
            20   17  19 1
            21   19  20 3
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   22  25 1
            27   25  26 1


entry: D00723
name: --- - Tridihexethyl chloride - Pathilon (TN)
formula: C21H36NO. Cl
remark: Therapeutic category: 2329
kcf:
ATOM        24
            1   C1d C    23.5901  -18.6375
            2   C8y C    22.3826  -19.3315
            3   C1y C    23.5842  -17.2259
            4   C1b C    24.7975  -19.3258
            5   O1a O    23.5784  -20.0374
            6   C8x C    22.3826  -20.7374
            7   C8x C    21.1695  -18.6375
            8   C1x C    24.7975  -16.5259
            9   C1x C    22.3650  -16.5376
            10  C1b C    26.0107  -18.6201
            11  C8x C    21.1695  -21.4431
            12  C8x C    19.9561  -19.3315
            13  C1x C    24.7916  -15.1260
            14  C1x C    22.3650  -15.1319
            15  N1d N    27.2241  -19.3200 #+
            16  C8x C    19.9561  -20.7374
            17  C1x C    23.5784  -14.4260
            18  C1b C    28.4315  -18.6201
            19  C1b C    27.2241  -20.7140
            20  C1a C    29.6447  -19.3141
            21  C1a C    26.0166  -21.4140
            22  C1b C    27.2241  -17.9200
            23  C1a C    28.4410  -17.2174
            24  X   Cl   26.0980  -17.0509 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   12  16 2
            22   14  17 1
            23   15  22 1
            24   22  23 1


entry: D00725
name: --- - Dolasetron mesylate (USP) - Anzemet (TN)
formula: C19H20N2O3. CH4SO3
activity: Anti-emetic; Antimigraine
remark: Therapeutic category: 2399
kcf:
ATOM        29
            1   S4a S    24.8049  -14.6438
            2   C1a C    23.3948  -14.6321
            3   O1d O    26.2036  -14.6438
            4   O3c O    24.7932  -13.2394
            5   O3c O    24.7932  -16.0425
            6   O7a O    14.7328  -15.2219
            7   C1y C    13.7087  -14.6075
            8   C7a C    16.1665  -15.2219
            9   C8y C    16.8492  -14.0613
            10  O7a O    16.8492  -16.4508
            11  C8y C    18.2147  -13.9931
            12  C8y C    18.4877  -12.6277
            13  N4x N    17.3271  -11.9450
            14  C8x C    16.3030  -12.8325
            15  C8x C    19.1022  -14.8806
            16  C8x C    20.4676  -14.4709
            17  C8x C    20.7407  -13.1739
            18  C8x C    19.7166  -12.2180
            19  C1y C    11.5924  -13.9931
            20  N1y N    12.1385  -11.3988
            21  C1x C    10.7731  -14.6075
            22  C1x C    12.8212  -13.9931
            23  C1y C    12.1385  -12.7642
            24  C1x C    10.9097  -10.7161
            25  C1y C     9.7490  -12.7642
            26  C1x C    10.9097  -13.4469
            27  C1x C    13.2991  -13.4469
            28  C5x C     9.7490  -11.3988
            29  O5x O     8.5201  -10.7161
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     7   6 1
            6     6   8 1
            7     8   9 1
            8     8  10 2
            9     9  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    9  14 2
            14   11  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   12  18 2
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   22   7 1
            26   23  26 1
            27   23  27 1
            28   24  28 1
            29   28  29 2
            30   25  26 1
            31   25  28 1
            32    7  27 1


entry: D00726
name: --- - Metoclopramide (JP15) - Elieten (TN) - Terperan (TN)
formula: C14H22ClN3O2
remark: Same as: C07868 Therapeutic category: 2399
kcf:
ATOM        20
            1   C8y C    26.3200  -21.0700
            2   C8y C    26.3200  -19.6700
            3   C8x C    25.1300  -21.7700
            4   C5a C    27.5800  -21.7700
            5   C8x C    25.1300  -18.9700
            6   O2a O    27.5800  -18.9700
            7   C8y C    23.9400  -21.0700
            8   N1b N    28.7700  -21.0700
            9   O5a O    27.5800  -23.1700
            10  C8y C    23.9400  -19.6700
            11  C1a C    28.7700  -19.6700
            12  X   Cl   22.7500  -21.7700
            13  C1b C    30.0300  -21.7700
            14  N1a N    22.7500  -18.9700
            15  C1b C    31.2200  -21.0700
            16  N1c N    32.4100  -21.7700
            17  C1b C    33.6700  -21.0700
            18  C1b C    32.4100  -23.1700
            19  C1a C    34.8600  -21.7700
            20  C1a C    33.6700  -23.8700
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2


entry: D00727
name: --- - Olsalazine sodium (USAN) - Dipentum (TN)
formula: C14H8N2O6. 2Na
activity: Anti-inflammatory [gastrointestinal]
remark: Therapeutic category: 2399
kcf:
ATOM        24
            1   C8y C    27.1218  -17.4177
            2   C8x C    27.0869  -18.8210
            3   N2b N    25.9805  -16.7190
            4   C8x C    28.3503  -16.7539
            5   C8y C    28.2863  -19.5490
            6   N2b N    24.7051  -17.4177
            7   C8x C    29.5500  -17.4760
            8   C8y C    29.5150  -18.8736
            9   C6a C    28.2514  -20.9523
            10  C8y C    23.4881  -16.7249
            11  O1a O    30.7145  -19.6073
            12  O6a O    27.0227  -21.6162
            13  O0  O    29.4510  -21.6744 #-
            14  C8x C    23.4881  -15.3214
            15  C8x C    22.2827  -17.4177
            16  C8y C    22.2827  -14.6169
            17  C8x C    21.0657  -16.7249
            18  C8y C    21.0657  -15.3214
            19  C6a C    22.2827  -13.2193
            20  O1a O    19.8488  -14.6169
            21  O6a O    23.4940  -12.5263
            22  O0  O    21.0716  -12.5205 #-
            23  Z   Na   18.4337  -12.3517 #+
            24  Z   Na   31.7394  -21.7094 #+
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 1
            22    7   8 2
            23   17  18 2


entry: D00728
name: --- - Bismuth subsalicylate (JAN/USP) - Pepto-bismol (TN)
formula: C7H5BiO4
activity: Antidiarrheal; Antacid; Anti-ulcerative
remark: Same as: C07870 Therapeutic category: 2315
kcf:
ATOM        12
            1   C8y C    20.0087  -16.9924
            2   C8y C    21.2389  -17.6921
            3   C8y C    20.0029  -15.5990
            4   C8x C    18.8076  -17.6921
            5   O2x O    22.4342  -16.9983
            6   C8x C    21.2389  -19.0974
            7   O7x O    21.2215  -14.8993
            8   O7x O    18.7960  -14.9052
            9   C8x C    18.8076  -19.0974
            10  Z   Bi   22.4342  -15.5990
            11  C8x C    20.0087  -19.8086
            12  O1a O    23.6411  -14.8993
BOND        13
            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     5  10 1
            10    6  11 1
            11   10  12 1
            12    7  10 1
            13    9  11 2


entry: D00729
name: --- - Loperamide hydrochloride (JAN/USP) - Imodium (TN)
formula: C29H33ClN2O2. HCl
activity: Antiperistaltic
remark: Therapeutic category: 2319
kcf:
ATOM        35
            1   C1d C    21.0438  -18.3764
            2   C8y C    21.0380  -21.0453
            3   C8y C    21.0438  -17.0127
            4   C1b C    22.2267  -19.0581
            5   C5a C    19.8667  -19.0640
            6   C8x C    19.8551  -21.7270
            7   C8x C    22.2093  -21.7270
            8   C8x C    19.8608  -16.3368
            9   C8x C    22.2151  -16.3251
            10  C1b C    23.4156  -18.3704
            11  N1c N    18.6779  -18.3821
            12  O5a O    19.8725  -20.4333
            13  C8x C    19.8551  -23.0906
            14  C8x C    22.2093  -23.0906
            15  C8x C    19.8608  -14.9672
            16  C8x C    22.2151  -14.9672
            17  N1y N    24.5986  -19.0464
            18  C1a C    17.4949  -19.0697
            19  C1a C    18.6779  -17.0185
            20  C8x C    21.0380  -23.7725
            21  C8x C    21.0380  -14.2796
            22  C1x C    24.5986  -20.4100
            23  C1x C    25.7756  -18.3588
            24  C1x C    25.7873  -21.0919
            25  C1x C    26.9586  -19.0348
            26  C1z C    26.9645  -20.4043
            27  C8y C    28.1415  -21.0860
            28  O1a O    27.9259  -19.4370
            29  C8x C    28.1474  -22.4439
            30  C8x C    29.3245  -20.3984
            31  C8x C    29.3304  -23.1256
            32  C8x C    30.5191  -21.0743
            33  C8y C    30.5191  -22.4380
            34  X   Cl   31.7080  -23.1198
            35  X   Cl   29.8900  -17.0800
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34   14  20 2
            35   16  21 1
            36   25  26 1
            37   32  33 1


entry: D00730
name: --- - Butamben (USP) - Butesin (TN)
formula: C11H15NO2
activity: Anesthetic [topical]
remark: Same as: C07875 Therapeutic category: 1212
kcf:
ATOM        14
            1   C8y C    16.7590  -11.5874
            2   C7a C    17.9472  -12.2863
            3   C8x C    16.7590  -10.1895
            4   C8x C    15.5708  -12.2863
            5   O7a O    19.2053  -11.5874
            6   O7a O    17.9472  -13.6842
            7   C8x C    15.5708   -9.4906
            8   C8x C    14.3127  -11.5874
            9   C1b C    20.3935  -12.2863
            10  C8y C    14.3127  -10.1895
            11  C1b C    21.5817  -11.5874
            12  N1a N    13.1245   -9.4906
            13  C1b C    22.8397  -12.2863
            14  C1a C    24.0279  -11.5874
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 1


entry: D00731
name: --- - Magnesium hydroxide (JAN/USP) - Magnesia, [Milk of] (USP) - Milmag (TN)
formula: MgH2O2
activity: Antacid; Laxative
remark: Same as: C07876 Therapeutic category: 2344
comment: Component of Maalox (TN), Sakloft (TN)
kcf:
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   O1a O    24.1414  -19.0400
            3   O1a O    27.2214  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1


entry: D00732
name: --- - Chloroprocaine hydrochloride (USP) - Nesacaine (TN)
formula: C13H19ClN2O2. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1211
kcf:
ATOM        19
            1   C8y C    18.6136  -14.8634
            2   C8y C    18.6136  -13.4572
            3   C7a C    19.8213  -15.5576
            4   C8x C    17.3999  -15.5576
            5   C8x C    17.3999  -12.7511
            6   X   Cl   19.8213  -12.7511
            7   O7a O    21.0350  -14.8691
            8   O7a O    19.8155  -16.9639
            9   C8x C    16.1863  -14.8634
            10  C8y C    16.1863  -13.4572
            11  C1b C    22.2428  -15.5693
            12  N1a N    14.9669  -12.7628
            13  C1b C    23.4564  -14.8750
            14  N1c N    24.6701  -15.5752
            15  C1b C    25.8780  -14.8808
            16  C1b C    24.6701  -16.9697
            17  C1a C    27.0915  -15.5810
            18  C1a C    25.8780  -17.6815
            19  X   Cl   25.2536  -12.9728
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    9  10 2


entry: D00733
name: --- - Dibucaine (USP) - Nupercaine (TN)
formula: C20H29N3O2
activity: Anesthetic [local]
remark: Same as: C07879 Therapeutic category: 1213
kcf:
ATOM        25
            1   C8x C     5.5300  -17.6400
            2   C8x C     5.5300  -19.0400
            3   C8x C     6.7424  -19.7400
            4   C8y C     7.9549  -19.0400
            5   C8y C     7.9549  -17.6400
            6   C8x C     6.7424  -16.9400
            7   N5x N     9.1673  -19.7400
            8   C8y C    10.3797  -19.0400
            9   C8x C    10.3797  -17.6400
            10  C8y C     9.1673  -16.9400
            11  O2a O    11.5773  -19.7315
            12  C5a C     9.1673  -15.5400
            13  N1b N    10.3818  -14.8388
            14  C1b C    11.5783  -15.5298
            15  C1b C    12.7651  -14.8446
            16  N1c N    13.9566  -15.5328
            17  O5a O     7.9569  -14.8412
            18  C1b C    15.1460  -14.8461
            19  C1b C    13.9566  -16.9397
            20  C1a C    15.1490  -17.6284
            21  C1a C    16.3362  -15.5335
            22  C1b C    12.7656  -19.0455
            23  C1b C    13.9564  -19.7331
            24  C1b C    15.1460  -19.0463
            25  C1a C    16.3361  -19.7335
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1


entry: D00734
name: --- - Ursodeoxycholic acid (JP15) - Ursodiol (USP) - Antigall (TN) - Urso (TN)
formula: C24H40O4
activity: Anticholelithogenic
remark: Same as: C07880 Therapeutic category: 2362
kcf:
ATOM        28
            1   C1x C     7.0700  -14.9100
            2   C1y C     7.0700  -16.3100
            3   C1x C     8.2824  -17.0100
            4   C1y C     9.4949  -16.3100
            5   C1z C     9.4949  -14.9100
            6   C1x C     8.2824  -14.2100
            7   C1x C    10.7073  -17.0100
            8   C1y C    11.9197  -16.3100
            9   C1y C    11.9197  -14.9100
            10  C1y C    10.7073  -14.2100
            11  C1y C    13.1322  -14.2100
            12  C1z C    13.1322  -12.8100
            13  C1x C    11.9197  -12.1100
            14  C1x C    10.7073  -12.8100
            15  C1x C    15.5570  -14.2100
            16  C1x C    15.5570  -12.8100
            17  C1y C    14.3446  -12.1100
            18  C1a C     9.4949  -13.5100
            19  O1a O    13.1173  -17.0015
            20  C1a C    13.1322  -11.4100
            21  C1c C    14.3446  -10.7100
            22  O1a O     5.8576  -17.0100
            23  C1a C    13.1362  -10.0123
            24  C1b C    15.5611  -10.0077
            25  C1b C    16.7586  -10.6992
            26  C6a C    17.9449  -10.0143
            27  O6a O    19.1367  -10.7026
            28  O6a O    17.9451   -8.6102
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2


entry: D00735
name: --- - Dyclonine hydrochloride (USP) - Dyclone (TN)
formula: C18H27NO2. HCl
activity: Anesthetic [topical]
remark: Therapeutic category: 1219
kcf:
ATOM        22
            1   C8y C    22.3771  -16.2002
            2   C8x C    22.3771  -17.6042
            3   C8x C    21.1653  -15.5010
            4   C5a C    23.5832  -15.5010
            5   C8x C    21.1653  -18.3034
            6   C8x C    19.9476  -16.2002
            7   C1b C    24.7833  -16.1942
            8   O5a O    23.5715  -14.0969
            9   C8y C    19.9476  -17.6042
            10  C1b C    25.9953  -15.4893
            11  O2a O    18.7356  -18.3034
            12  N1y N    27.2071  -16.1885
            13  C1b C    17.5296  -17.6042
            14  C1x C    27.2013  -17.5926
            15  C1x C    28.4248  -15.4893
            16  C1b C    16.3178  -18.3034
            17  C1x C    28.4131  -18.2918
            18  C1x C    29.6368  -16.2002
            19  C1b C    15.1117  -17.6042
            20  C1x C    29.6308  -17.6042
            21  C1a C    13.8999  -18.3034
            22  X   Cl   23.4841  -20.0456
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    6   9 2
            22   18  20 1


entry: D00736
name: --- - Trientine hydrochloride (JAN/USP) - Syprine (TN)
formula: C6H18N4. 2HCl
activity: Chelating agent
remark: Therapeutic category: 3929
kcf:
ATOM        12
            1   C1b C    23.2476  -17.4875
            2   C1b C    24.4810  -18.1599
            3   N1b N    22.0374  -18.1948
            4   N1b N    25.6854  -17.4524
            5   C1b C    20.8096  -17.5343
            6   C1b C    26.9190  -18.1189
            7   C1b C    19.6054  -18.2416
            8   C1b C    28.1291  -17.4056
            9   N1a N    18.3776  -17.5811
            10  N1a N    29.3627  -18.0780
            11  X   Cl   29.1455  -20.7452
            12  X   Cl   29.1455  -20.7452
BOND        9
            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     7   9 1
            9     8  10 1


entry: D00737
name: --- - Etidocaine hydrochloride - Duranest (TN)
formula: C17H28N2O. HCl
remark: Therapeutic category: 1214
kcf:
ATOM        21
            1   C8y C    28.2027  -15.3185
            2   N1b N    29.4372  -16.0323
            3   C8y C    26.9742  -16.0381
            4   C8y C    28.2027  -13.8969
            5   C5a C    30.6658  -15.3126
            6   C8x C    25.7455  -15.3185
            7   C1a C    26.9800  -17.4539
            8   C8x C    26.9742  -13.1889
            9   C1a C    29.4255  -13.1889
            10  C1c C    31.8945  -16.0323
            11  O5a O    30.6542  -14.2362
            12  C8x C    25.7455  -13.8969
            13  N1c N    33.1290  -15.3126
            14  C1b C    31.8885  -17.4248
            15  C1b C    34.3635  -16.0323
            16  C1b C    33.1290  -13.8969
            17  C1a C    33.0939  -18.1209
            18  C1b C    35.5803  -15.3126
            19  C1a C    34.3635  -13.1831
            20  C1a C    36.7972  -15.9972
            21  X   Cl   37.8700  -18.1300
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  12 1


entry: D00738
name: --- - Mepivacaine hydrochloride (JP15/USP) - Carbocaine (TN)
formula: C15H22N2O. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1214 2710
kcf:
ATOM        19
            1   C8y C    25.1484  -18.8245
            2   N1b N    26.3434  -19.5181
            3   C8y C    23.9361  -19.5181
            4   C8y C    25.1484  -17.4196
            5   C5a C    27.5559  -18.8245
            6   C8x C    22.7179  -18.8245
            7   C1a C    23.9244  -20.9228
            8   C8x C    23.9361  -16.7202
            9   C1a C    26.1277  -16.4230
            10  C1y C    28.7682  -19.5181
            11  O5a O    27.5500  -17.4196
            12  C8x C    22.7179  -17.4196
            13  N1y N    28.7625  -20.9228
            14  C1x C    29.9807  -18.8303
            15  C1x C    29.9631  -21.6339
            16  C1a C    27.5442  -21.6223
            17  C1x C    31.1930  -19.5355
            18  C1x C    31.2514  -20.9344
            19  X   Cl   33.1100  -18.7600
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18    8  12 2
            19   17  18 1


entry: D00739
name: --- - Pramoxine hydrochloride (USP) - Tronothane (TN)
formula: C17H27NO3. HCl
activity: Anesthetic [topical]
remark: Therapeutic category: 1219
comment: Component of Epifoam (TN)
kcf:
ATOM        22
            1   C8y C    23.0818  -19.3550
            2   C8x C    23.0818  -20.7559
            3   C8x C    21.8676  -18.6546
            4   O2a O    24.2901  -18.6546
            5   C8x C    21.8676  -21.4621
            6   C8x C    20.6595  -19.3550
            7   C1b C    25.5041  -19.3491
            8   C8y C    20.6595  -20.7559
            9   C1b C    26.7183  -18.6487
            10  O2a O    19.4453  -21.4621
            11  C1b C    27.9266  -19.3374
            12  C1b C    18.2313  -20.7617
            13  N1y N    29.1406  -18.6429
            14  C1b C    17.0171  -21.4681
            15  C1x C    30.3489  -19.3374
            16  C1x C    29.1406  -17.2420
            17  C1b C    15.8031  -20.7734
            18  C1x C    31.5629  -18.6429
            19  C1x C    30.3489  -16.5358
            20  C1a C    14.5889  -21.4738
            21  O2x O    31.5629  -17.2420
            22  X   Cl   29.9869  -22.5373
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   8 2
            22   19  21 1


entry: D00740
name: --- - Procaine hydrochloride (JP15/USP) - Novocain (TN)
formula: C13H20N2O2. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1211
comment: Component of Salsocain (TN)
kcf:
ATOM        18
            1   C8y C    19.4210  -17.9429
            2   C7a C    20.6303  -18.6322
            3   C8x C    19.4210  -16.5350
            4   C8x C    18.2117  -18.6380
            5   O7a O    21.8454  -17.9369
            6   O7a O    20.6244  -20.0401
            7   C8x C    18.2117  -15.8340
            8   C8x C    16.9967  -17.9429
            9   C1b C    23.0606  -18.6263
            10  C8y C    16.9967  -16.5350
            11  C1b C    24.2757  -17.9254
            12  N1a N    15.7757  -15.8397
            13  N1c N    25.4909  -18.6205
            14  C1b C    26.6942  -17.9195
            15  C1b C    25.4909  -20.0167
            16  C1a C    27.9093  -18.6146
            17  C1a C    26.6942  -20.7237
            18  X   Cl   30.4040  -20.5309
BOND        17
            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


entry: D00741
name: --- - Tetracaine hydrochloride (JP15/USP) - Protocaine hydrochloride (TN)
formula: C15H24N2O2. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1211 2710
comment: Component of Prones-pasta aroma (TN)
kcf:
ATOM        20
            1   C8y C    25.5966  -17.9141
            2   C7a C    26.8041  -18.6141
            3   C8x C    25.5966  -16.5083
            4   C8x C    24.3891  -18.6141
            5   O7a O    28.0117  -17.9200
            6   O7a O    26.7925  -20.0199
            7   C8x C    24.3891  -15.8140
            8   C8x C    23.1699  -17.9141
            9   C1b C    29.2249  -18.6258
            10  C8y C    23.1699  -16.5083
            11  C1b C    30.4384  -17.9257
            12  N1b N    21.9566  -15.8140
            13  N1c N    31.6517  -18.6315
            14  C1b C    20.7491  -16.5083
            15  C1a C    32.8649  -17.9257
            16  C1a C    31.6457  -20.0315
            17  C1b C    19.5356  -15.8140
            18  C1b C    18.3224  -16.5083
            19  C1a C    17.1090  -15.8140
            20  X   Cl   31.6373  -15.9623
BOND        19
            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   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19    8  10 2


entry: D00745
activity: Antineoplastic; Biological response modifier
remark: Same as: C07900 Therapeutic category: 6399
comment: interferon receptor [BR:hsa04000(IFNA)]
name:
--- 
- Interferon alfa-2a (genetical recombination) (JAN)
- Interferon alfa-2a (USAN)
- Roferon A (TN)


entry: D00746
activity: Immunomodulator
remark: Same as: C07901 Therapeutic category: 6399
comment: interferon receptor [BR:hsa04000(IFNA)]
name:
--- 
- Interferon beta-1b (genetical recombination) (JAN)
- Interferon beta-1b (USAN)
- Betaseron (TN)


entry: D00749
name: --- - Leflunomide (JAN/USAN) - Arava (TN)
formula: C12H9F3N2O2
remark: Same as: C07905 Therapeutic category: 3999
comment: A771726 (methabolic product) inhibits CYP2C9
activity:
Antineoplastic [blocks PDGF receptor function, inhibiting the growth and survival of human tumor cells when administered intravenously]; Used in the treatment of rheumatoid arthritis when administered orally

kcf:
ATOM        19
            1   C8y C    22.4985  -19.9460
            2   C5a C    23.7261  -19.2621
            3   C8y C    22.4985  -21.3488
            4   C8x C    21.1659  -19.5077
            5   N1b N    24.9360  -19.9577
            6   O5a O    23.7261  -17.8652
            7   O2x O    21.1601  -21.7813
            8   C1a C    23.6268  -22.1788
            9   N5x N    20.3360  -20.6415
            10  C8y C    26.1460  -19.2621
            11  C8x C    26.1460  -17.8592
            12  C8x C    27.3617  -19.9577
            13  C8x C    27.3617  -17.1637
            14  C8x C    28.5657  -19.2621
            15  C8y C    28.5657  -17.8592
            16  C1d C    29.7756  -17.1580
            17  X   F    30.9798  -16.4506
            18  X   F    29.0684  -15.9421
            19  X   F    30.4653  -18.3677
BOND        20
            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   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19    7   9 1
            20   14  15 1


entry: D00750
name: --- - Levamisole hydrochloride (USP) - Ergamisol (TN)
formula: C11H12N2S. HCl
activity: Biological response modifier
remark: Therapeutic category: 6429
kcf:
ATOM        15
            1   C1y C    24.3522  -19.8644
            2   C8y C    23.2348  -19.1857
            3   C1x C    25.1714  -20.9935
            4   N2x N    25.1771  -18.7235
            5   C8x C    22.0180  -19.8935
            6   C8x C    23.2348  -17.7756
            7   N1y N    26.5053  -20.5664
            8   C2y C    26.5170  -19.1563
            9   C8x C    20.7952  -19.1857
            10  C8x C    22.0180  -17.0795
            11  C1x C    27.8451  -21.0110
            12  S2x S    27.8626  -18.7352
            13  C8x C    20.7952  -17.7756
            14  C1x C    28.6875  -19.8818
            15  X   Cl   30.6532  -18.9341
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14    7   8 1
            15   10  13 1
            16   12  14 1


entry: D00751
name: --- - Methylprednisolone sodium succinate (JAN/USP) - Solu-medrol (TN)
formula: C26H33O8. Na
activity: Glucocorticoid
remark: Therapeutic category: 2456
kcf:
ATOM        35
            1   C1y C    22.7342  -20.4208
            2   C1y C    23.9173  -19.7390
            3   C1y C    21.5511  -19.7214
            4   C1x C    22.7342  -21.7905
            5   C1z C    23.9347  -18.3694
            6   C1x C    26.2834  -19.7681
            7   C1z C    20.3621  -20.4034
            8   C1y C    21.5628  -18.3520
            9   C1y C    21.5395  -22.4665
            10  C1z C    25.1236  -17.7050
            11  C1x C    22.7575  -17.6817
            12  C1a C    23.9580  -17.0698
            13  C1x C    26.3008  -18.3986
            14  C2y C    20.3564  -21.7788
            15  C2x C    19.1733  -19.7157
            16  C1a C    20.3505  -19.2844
            17  O1a O    20.3797  -17.6583
            18  C1a C    21.5278  -23.8593
            19  C5a C    25.1411  -15.8455
            20  O1a O    26.4641  -16.8599
            21  C2x C    19.1733  -22.4606
            22  C2x C    17.9786  -20.4034
            23  C1b C    26.3591  -15.1635
            24  O5a O    23.9406  -15.1345
            25  C5x C    17.9786  -21.7788
            26  O7a O    27.5596  -15.8746
            27  O5x O    16.7896  -22.4606
            28  C7a C    28.7602  -15.1752
            29  C1b C    29.9666  -15.8746
            30  O7a O    28.7602  -13.7824
            31  C1b C    31.1671  -15.1752
            32  C6a C    32.3735  -15.8746
            33  O6a O    32.3735  -17.2675
            34  O0  O    33.5799  -15.1752 #-
            35  Z   Na   35.3815  -15.1559 #+
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1 #Up
            17    9  18 1 #Down
            18   10  19 1 #Up
            19   10  20 1 #Down
            20   14  21 2
            21   15  22 2
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   23  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   31  32 1
            32   32  33 2
            33   32  34 1
            34    8  11 1
            35    9  14 1
            36   10  13 1
            37   22  25 1


entry: D00755
name: --- - Phenyramidol hydrochloride (USAN)
formula: C13H14N2O. HCl
activity: Analgesic; Relaxant [skeletal muscle]
kcf:
ATOM        17
            1   C8x C    14.7685  -17.3578
            2   C8x C    14.7685  -18.7576
            3   C8x C    15.9807  -19.4575
            4   C8x C    17.1930  -18.7576
            5   C8y C    17.1930  -17.3578
            6   C8x C    15.9807  -16.6580
            7   C1c C    18.4065  -16.6572
            8   C1b C    19.6200  -17.3578
            9   O1a O    18.4065  -15.2582
            10  N1b N    20.8329  -16.6576
            11  C8y C    22.0462  -17.3580
            12  C8x C    22.0462  -18.7576
            13  C8x C    23.2584  -19.4575
            14  C8x C    24.4707  -18.7576
            15  C8x C    24.4707  -17.3580
            16  N5x N    23.2584  -16.6582
            17  X   Cl   27.7396  -18.1044
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1


entry: D00756
name: --- - Tetrahydrozoline nitrate (JAN) - Narbel (TN)
formula: C13H16N2. HNO3
remark: Therapeutic category: 1324
kcf:
ATOM        19
            1   C8x C    19.1155  -15.4743
            2   C8x C    19.1155  -16.8749
            3   C8x C    20.3284  -17.5751
            4   C8y C    21.5414  -16.8749
            5   C8y C    21.5414  -15.4743
            6   C8x C    20.3284  -14.7740
            7   C1y C    22.7542  -17.5751
            8   C1x C    23.9671  -16.8749
            9   C1x C    23.9671  -15.4743
            10  C1x C    22.7542  -14.7740
            11  C2y C    22.7542  -18.9757
            12  N2x N    21.6229  -19.7976
            13  C1x C    22.0551  -21.1275
            14  C1x C    23.4534  -21.1275
            15  N1x N    23.8856  -19.7976
            16  O3a O    29.5263  -17.2017
            17  N2b N    29.5263  -18.6022 #+
            18  O1b O    28.3133  -19.3025
            19  O0  O    30.7391  -19.3025 #-
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   16  17 2
            19   17  18 1
            20   17  19 1


entry: D00757
name: --- - Xylometazoline hydrochloride (USP) - Neo-Synephrine II (TN)
formula: C16H24N2. HCl
activity: Adrenergic [vasoconstrictor]
remark: Therapeutic category: 2160
kcf:
ATOM        19
            1   C8y C    23.9111  -19.3281
            2   C8y C    22.6975  -20.0264
            3   C8y C    23.9111  -17.9259
            4   C1b C    25.1303  -20.0264
            5   C8x C    21.4726  -19.3281
            6   C1a C    22.6975  -21.4403
            7   C8x C    22.6975  -17.2217
            8   C1a C    25.1303  -17.2217
            9   C2y C    26.3436  -19.3281
            10  C8y C    21.4726  -17.9259
            11  N1x N    27.6316  -19.9005
            12  N2x N    26.4982  -17.9315
            13  C1x C    28.5703  -18.8531
            14  C1x C    27.8720  -17.6396
            15  C1d C    20.2710  -17.2306
            16  C1a C    19.0808  -16.5385
            17  C1a C    20.9603  -16.0343
            18  C1a C    19.5851  -18.4180
            19  X   Cl   30.5868  -18.7847
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15   13  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1


entry: D00758
name: --- - Atracurium besylate (USP) - Tracrium (TN)
formula: C53H72N2O12. (C6H5O3S)2
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        87
            1   C8y C    14.4270  -12.9558
            2   C1y C    15.6389  -13.6631
            3   C8y C    14.4360  -11.5582
            4   C8x C    13.2243  -13.6544
            5   N2y N    16.8592  -12.9735 #+
            6   C1b C    15.6389  -15.0517
            7   C8x C    13.2243  -10.8508
            8   C1x C    15.6566  -10.8595
            9   C8y C    12.0037  -12.9558
            10  C1x C    16.8682  -11.5672
            11  C1b C    18.0709  -12.2568
            12  C8y C    16.8505  -15.7504
            13  C8y C    12.0037  -11.5582
            14  O2a O    10.8008  -13.6544
            15  C1b C    19.2825  -12.9558
            16  C8x C    18.0532  -15.0430
            17  C8x C    16.8505  -17.1477
            18  O2a O    10.8008  -10.8508
            19  C1a C     9.5892  -12.9558
            20  C7a C    20.4944  -12.2568
            21  C8y C    19.2648  -15.7417
            22  C8x C    18.0622  -17.8377
            23  C1a C     9.5892  -11.5495
            24  O7a O    21.6970  -12.9558
            25  O7a O    20.4854  -10.8508
            26  C8y C    19.2738  -17.1390
            27  O2a O    20.4767  -15.0340
            28  C1b C    22.9087  -12.2481
            29  O2a O    20.4767  -17.8290
            30  C1a C    21.6794  -15.7327
            31  C1b C    24.1206  -12.9468
            32  C1a C    21.6794  -17.1300
            33  C1b C    25.3322  -12.2391
            34  C1b C    26.5438  -12.9381
            35  C1b C    27.7555  -12.2304
            36  O7a O    28.9671  -12.9291
            37  C7a C    30.1787  -12.2217
            38  C1b C    31.3904  -12.9204
            39  O7a O    30.1700  -10.8241
            40  C1b C    32.6020  -12.2217
            41  N2y N    33.8139  -12.9204 #+
            42  C1y C    35.0255  -13.6190
            43  C1x C    33.8139  -11.5141
            44  C1a C    32.5933  -13.6100
            45  C8y C    36.2371  -12.9204
            46  C1b C    35.0255  -15.0076
            47  C1x C    35.0255  -10.8154
            48  C8y C    36.2371  -11.5228
            49  C8x C    37.4488  -13.6100
            50  C8y C    33.8139  -15.7063
            51  C8x C    37.4577  -10.8241
            52  C8y C    38.6604  -12.9204
            53  C8x C    32.5933  -15.0076
            54  C8x C    33.8139  -17.1123
            55  C8y C    38.6604  -11.5228
            56  O2a O    39.8633  -13.6190
            57  C8y C    31.3727  -15.7150
            58  C8x C    32.6020  -17.8113
            59  O2a O    39.8633  -10.8154
            60  C1a C    41.0749  -12.9204
            61  C8y C    31.3816  -17.1213
            62  O2a O    30.1610  -15.0076
            63  C1a C    41.0749  -11.5141
            64  O2a O    30.1610  -17.8113
            65  C1a C    28.9584  -15.7063
            66  C1a C    28.9584  -17.1123
            67  C1a C    18.0619  -13.6496
            68  C8y C    12.8847  -17.5959
            69  C8x C    11.6641  -18.2946
            70  C8x C    14.0964  -18.2946
            71  S4a S    12.8670  -16.1896
            72  C8x C    11.6641  -19.7008
            73  C8x C    14.0964  -19.7008
            74  O3c O    11.4607  -16.1808
            75  O3c O    14.2733  -16.1896
            76  O0  O    12.8581  -14.7833 #-
            77  C8x C    12.8847  -20.3994
            78  C8y C    38.0671  -17.6740
            79  C8x C    36.8465  -18.3815
            80  C8x C    39.2787  -18.3815
            81  S4a S    38.0494  -16.2765
            82  C8x C    36.8465  -19.7878
            83  C8x C    39.2787  -19.7878
            84  O3c O    36.6431  -16.3378
            85  O3c O    39.4557  -16.2765
            86  O0  O    38.1107  -14.8704 #-
            87  C8x C    38.0671  -20.4776
BOND        92
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 2
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 1
            60   57  61 2
            61   57  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66    8  10 1
            67    9  13 1
            68   22  26 1
            69   47  48 1
            70   52  55 1
            71   58  61 1
            72   67   5 1
            73   68  69 1
            74   68  70 2
            75   68  71 1
            76   69  72 2
            77   70  73 1
            78   71  74 2
            79   71  75 2
            80   71  76 1
            81   72  77 1
            82   73  77 2
            83   78  79 1
            84   78  80 2
            85   78  81 1
            86   79  82 2
            87   80  83 1
            88   81  84 2
            89   81  85 2
            90   81  86 1
            91   82  87 1
            92   83  87 2


entry: D00759
name: --- - Cisatracurium besylate (USAN) - Nimbex (TN)
formula: C53H72N2O12. (C6H5O3S)2
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        87
            1   C8y C    14.0067  -16.1755
            2   C1y C    15.2186  -16.8828
            3   C8y C    14.0157  -14.7779
            4   C8x C    12.8040  -16.8741
            5   N2y N    16.4388  -16.1932 #+
            6   C1b C    15.2186  -18.2714
            7   C8x C    12.8040  -14.0706
            8   C1x C    15.2362  -14.0793
            9   C8y C    11.5834  -16.1755
            10  C1x C    16.4478  -14.7869
            11  C1b C    17.6505  -15.4765
            12  C8y C    16.4301  -18.9700
            13  C8y C    11.5834  -14.7779
            14  O2a O    10.3806  -16.8741
            15  C1b C    18.8621  -16.1755
            16  C8x C    17.6328  -18.2627
            17  C8x C    16.4301  -20.3673
            18  O2a O    10.3806  -14.0706
            19  C1a C     9.1690  -16.1755
            20  C7a C    20.0739  -15.4765
            21  C8y C    18.8444  -18.9613
            22  C8x C    17.6418  -21.0573
            23  C1a C     9.1690  -14.7692
            24  O7a O    21.2765  -16.1755
            25  O7a O    20.0649  -14.0706
            26  C8y C    18.8534  -20.3586
            27  O2a O    20.0562  -18.2537
            28  C1b C    22.4882  -15.4678
            29  O2a O    20.0562  -21.0486
            30  C1a C    21.2589  -18.9523
            31  C1b C    23.7001  -16.1665
            32  C1a C    21.2589  -20.3496
            33  C1b C    24.9116  -15.4588
            34  C1b C    26.1232  -16.1578
            35  C1b C    27.3349  -15.4501
            36  O7a O    28.5465  -16.1488
            37  C7a C    29.7580  -15.4414
            38  C1b C    30.9697  -16.1401
            39  O7a O    29.7493  -14.0439
            40  C1b C    32.1813  -15.4414
            41  N2y N    33.3931  -16.1401 #+
            42  C1y C    34.6047  -16.8387
            43  C1x C    33.3931  -14.7338
            44  C1a C    32.1726  -16.8297
            45  C8y C    35.8163  -16.1401
            46  C1b C    34.6047  -18.2273
            47  C1x C    34.6047  -14.0352
            48  C8y C    35.8163  -14.7425
            49  C8x C    37.0280  -16.8297
            50  C8y C    33.3931  -18.9259
            51  C8x C    37.0369  -14.0439
            52  C8y C    38.2395  -16.1401
            53  C8x C    32.1726  -18.2273
            54  C8x C    33.3931  -20.3319
            55  C8y C    38.2395  -14.7425
            56  O2a O    39.4424  -16.8387
            57  C8y C    30.9520  -18.9346
            58  C8x C    32.1813  -21.0309
            59  O2a O    39.4424  -14.0352
            60  C1a C    40.6540  -16.1401
            61  C8y C    30.9609  -20.3409
            62  O2a O    29.7403  -18.2273
            63  C1a C    40.6540  -14.7338
            64  O2a O    29.7403  -21.0309
            65  C1a C    28.5378  -18.9259
            66  C1a C    28.5378  -20.3319
            67  C1a C    17.6415  -16.8693
            68  C8y C    12.4644  -20.8155
            69  C8x C    11.2438  -21.5142
            70  C8x C    13.6761  -21.5142
            71  S4a S    12.4467  -19.4092
            72  C8x C    11.2438  -22.9204
            73  C8x C    13.6761  -22.9204
            74  O3c O    11.0404  -19.4004
            75  O3c O    13.8530  -19.4092
            76  O0  O    12.4378  -18.0030 #-
            77  C8x C    12.4644  -23.6189
            78  C8y C    37.6462  -20.8936
            79  C8x C    36.4257  -21.6011
            80  C8x C    38.8578  -21.6011
            81  S4a S    37.6285  -19.4961
            82  C8x C    36.4257  -23.0074
            83  C8x C    38.8578  -23.0074
            84  O3c O    36.2223  -19.5574
            85  O3c O    39.0348  -19.4961
            86  O0  O    37.6898  -18.0901 #-
            87  C8x C    37.6462  -23.6971
BOND        92
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 2
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   41  40 1 #Up
            41   41  42 1
            42   41  43 1
            43   41  44 1
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 1
            60   57  61 2
            61   57  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66    8  10 1
            67    9  13 1
            68   22  26 1
            69   47  48 1
            70   52  55 1
            71   58  61 1
            72   67   5 1
            73   68  69 1
            74   68  70 2
            75   68  71 1
            76   69  72 2
            77   70  73 1
            78   71  74 2
            79   71  75 2
            80   71  76 1
            81   72  77 1
            82   73  77 2
            83   78  79 1
            84   78  80 2
            85   78  81 1
            86   79  82 2
            87   80  83 1
            88   81  84 2
            89   81  85 2
            90   81  86 1
            91   82  87 1
            92   83  87 2


entry: D00760
name: --- - Doxacurium chloride (USAN) - Nuromax (TN)
formula: C56H78N2O16. 2Cl
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        76
            1   C8y C    19.9073  -13.6460
            2   C1y C    21.1006  -14.3484
            3   C8y C    19.9073  -12.2496
            4   C8y C    18.7057  -14.3484
            5   N2y N    22.3194  -13.6544 #+
            6   C1b C    21.1006  -15.7363
            7   C8x C    18.7057  -11.5556
            8   C1x C    21.1174  -11.5641
            9   C8y C    17.4955  -13.6460
            10  O2a O    18.6971  -15.7363
            11  C1x C    22.3194  -12.2580
            12  C1b C    23.5126  -12.9604
            13  C1a C    23.6564  -14.3662
            14  C8y C    22.3024  -16.4218
            15  C8y C    17.4955  -12.2496
            16  O2a O    16.2854  -14.3484
            17  C1a C    17.4955  -16.4218
            18  C1b C    24.7228  -13.6460
            19  C8x C    22.3107  -17.8097
            20  C8x C    23.5040  -15.7277
            21  O2a O    16.2854  -11.5556
            22  C1a C    15.0836  -13.6460
            23  C1b C    25.9244  -12.9520
            24  C8y C    23.5126  -18.5037
            25  C8y C    24.7141  -16.4132
            26  C1a C    15.0836  -12.2410
            27  O7a O    27.1347  -13.6375
            28  C8y C    24.7141  -17.8013
            29  O2a O    23.5126  -19.8916
            30  O2a O    25.9160  -15.7108
            31  C7a C    28.3450  -12.9434
            32  O2a O    25.9160  -18.4951
            33  C1a C    24.7141  -20.5854
            34  C1a C    27.1178  -16.4048
            35  C1b C    29.5465  -13.6291
            36  O7a O    28.3363  -11.5472
            37  C1a C    27.1178  -17.8013
            38  C1b C    30.7484  -12.9351
            39  C7a C    31.9499  -13.6206
            40  O7a O    33.1602  -12.9265
            41  O7a O    31.9499  -15.0170
            42  C1b C    34.3620  -13.6206
            43  C1b C    35.5721  -12.9265
            44  C1b C    36.7737  -13.6122
            45  N2y N    37.9839  -12.9182 #+
            46  C1y C    39.1940  -13.6122
            47  C1x C    37.9839  -11.5217
            48  C1a C    36.7737  -12.2157
            49  C8y C    40.3876  -12.9182
            50  C1b C    39.1940  -15.5566
            51  C1x C    39.1940  -10.8279
            52  C8y C    40.3959  -11.5303
            53  C8y C    41.5892  -13.6122
            54  C8y C    37.9839  -16.2504
            55  C8x C    41.5978  -10.8279
            56  C8y C    42.7994  -12.9182
            57  O2a O    41.5892  -14.9914
            58  C8x C    36.7737  -15.5480
            59  C8x C    37.9839  -17.6469
            60  C8y C    42.7994  -11.5303
            61  O2a O    44.0012  -13.6122
            62  C1a C    42.7910  -15.6855
            63  C8y C    35.5636  -16.2504
            64  C8y C    36.7737  -18.3493
            65  O2a O    44.0012  -10.8279
            66  C1a C    45.2113  -12.9182
            67  C8y C    35.5636  -17.6554
            68  O2a O    34.3533  -15.5480
            69  O2a O    36.7737  -19.7288
            70  C1a C    45.2113  -11.5217
            71  O2a O    34.3533  -18.3409
            72  C1a C    33.1432  -16.2504
            73  C1a C    35.5636  -20.4226
            74  C1a C    33.1432  -17.6469
            75  X   Cl   23.4364  -11.6799 #-
            76  X   Cl   36.6310  -10.9085 #-
BOND        79
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 1
            48   46  49 1
            49   46  50 1
            50   47  51 1
            51   49  52 2
            52   49  53 1
            53   50  54 1
            54   52  55 1
            55   53  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 2
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   59  64 2
            64   60  65 1
            65   61  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    8  11 1
            75    9  15 1
            76   25  28 2
            77   51  52 1
            78   56  60 1
            79   64  67 1


entry: D00761
name: --- - Metocurine iodide (USAN) - Metubine iodide (TN)
formula: C40H48N2O6. 2I
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1226
kcf:
ATOM        50
            1   C8y C    19.4990  -16.8951
            2   C8y C    20.1880  -18.0863
            3   C1y C    20.1880  -15.7099
            4   C8y C    18.1268  -16.8951
            5   C8y C    19.4990  -19.2773
            6   O2x O    20.8477  -19.1547
            7   C1x C    20.8710  -14.5015
            8   N2y N    19.4990  -14.5130 #+
            9   C8x C    17.4322  -18.0863
            10  C1x C    17.4322  -15.7099
            11  C8y C    18.1268  -19.2773
            12  O2a O    20.1880  -20.4682
            13  C8y C    22.2198  -19.1722
            14  C8y C    22.2489  -14.4955
            15  C1x C    18.1268  -14.5130
            16  C1a C    20.1880  -13.3220
            17  C1a C    18.7867  -13.2927
            18  O2a O    17.4322  -20.4682
            19  C8x C    22.9029  -20.3690
            20  C8x C    22.9262  -17.9928
            21  C8x C    22.9204  -13.2986
            22  C8x C    22.9321  -15.7565
            23  C8x C    24.2750  -20.3807
            24  C8x C    24.3041  -18.0045
            25  C8y C    24.2982  -13.2927
            26  C8x C    24.3099  -15.7447
            27  C8y C    24.9697  -19.1955
            28  O2x O    27.0600  -13.2752
            29  C8y C    24.9872  -14.4722
            30  C1x C    26.3476  -19.2072
            31  C8y C    27.7430  -14.4662
            32  O2a O    26.3651  -14.4662
            33  C1y C    27.0482  -18.0279
            34  C8x C    27.0600  -15.6515
            35  C8y C    29.1092  -14.4722
            36  C1a C    26.4222  -15.7330
            37  C8y C    27.7373  -16.8368
            38  N2y N    27.7256  -19.2131 #+
            39  C8x C    29.7981  -15.6632
            40  O2a O    29.8099  -13.2869
            41  C8y C    29.1035  -16.8426
            42  C1x C    29.0975  -19.1489
            43  C1a C    27.0365  -20.3984
            44  C1a C    28.4029  -20.3924
            45  C1a C    29.1209  -12.0841
            46  C1x C    29.7864  -18.0336
            47  C1a C    16.0001  -20.4667
            48  C1a C    19.4902  -21.6781
            49  X   I    19.1800  -11.2000 #-
            50  X   I    27.5100  -22.2600 #-
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 2
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 2
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38   35  39 2
            39   35  40 1
            40   37  41 2
            41   38  42 1
            42   38  43 1
            43   38  44 1
            44   40  45 1
            45   41  46 1
            46    9  11 2
            47   10  15 1
            48   24  27 2
            49   26  29 2
            50   34  37 1
            51   39  41 1
            52   42  46 1
            53   18  47 1
            54   12  48 1


entry: D00762
name: --- - Metyrosine (USP) - Demser (TN)
formula: C10H13NO3
activity: Antihypertensive
remark: Same as: C07921 Therapeutic category: 2190
kcf:
ATOM        14
            1   C1d C    23.2878  -17.0395
            2   C6a C    22.0871  -16.3457
            3   C1b C    24.4886  -16.3457
            4   C1a C    24.0459  -18.3685
            5   N1a N    22.3666  -18.0943
            6   O6a O    20.8862  -17.0395
            7   O6a O    22.0871  -14.9583
            8   C8y C    25.6953  -17.0395
            9   C8x C    25.6895  -18.4152
            10  C8x C    26.8903  -16.3400
            11  C8x C    26.8903  -19.1147
            12  C8x C    28.0912  -17.0278
            13  C8y C    28.0912  -18.4152
            14  O1a O    29.2920  -19.1147
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1


entry: D00763
name: --- - Mivacurium chloride (USAN) - Mivacron (TN)
formula: C58H80N2O14. 2Cl
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        76
            1   C1y C    36.6213  -14.9409
            2   C8y C    37.8361  -14.2398
            3   N2y N    35.4063  -14.2398 #+
            4   C1b C    36.6213  -16.6936
            5   C8y C    37.8361  -12.8471
            6   C8x C    39.0411  -14.9409
            7   C1x C    35.4063  -12.8371
            8   C1b C    34.2013  -14.9409
            9   C1a C    34.1915  -13.5383
            10  C8y C    35.3965  -17.3848
            11  C8x C    39.0508  -12.1457
            12  C1x C    36.6213  -12.1359
            13  C8y C    40.2559  -14.2495
            14  C1b C    32.9865  -14.2495
            15  C8x C    34.1815  -16.6836
            16  C8x C    35.3965  -18.7971
            17  C8y C    40.2559  -12.8471
            18  O2a O    41.4609  -14.9409
            19  C1b C    31.7718  -14.9510
            20  C8y C    32.9667  -17.3848
            21  C8y C    34.1915  -19.4986
            22  O2a O    41.4609  -12.1359
            23  C1a C    42.6759  -14.2398
            24  O7a O    30.5567  -14.2595
            25  C8y C    32.9667  -18.7971
            26  O2a O    31.7520  -16.6836
            27  O2a O    34.1815  -20.8812
            28  C1a C    42.6759  -12.8371
            29  C7a C    29.3420  -14.9510
            30  O2a O    31.7520  -19.4886
            31  C1a C    30.5369  -17.3848
            32  C1a C    32.9667  -21.5827
            33  C1b C    28.1269  -14.2595
            34  C1a C    30.5369  -18.7874
            35  C1b C    26.9219  -14.9607
            36  C2b C    25.7071  -14.2693
            37  C2b C    24.5021  -14.9704
            38  C1b C    23.2874  -14.2793
            39  C1b C    22.0723  -14.9704
            40  C7a C    20.8576  -14.2793
            41  O7a O    19.6428  -14.9805
            42  O7a O    20.8478  -12.8766
            43  C1b C    18.4278  -14.2890
            44  C1b C    17.2130  -14.9902
            45  C1b C    16.0080  -14.2990
            46  N2y N    14.8730  -15.0002 #+
            47  C1y C    13.5882  -15.7014
            48  C1x C    14.8130  -13.5976
            49  C1a C    16.0080  -15.7014
            50  C8y C    12.3732  -14.9902
            51  C1b C    13.5782  -17.1041
            52  C1x C    13.5980  -12.8964
            53  C8y C    12.3732  -13.5878
            54  C8x C    11.1682  -15.6917
            55  C8y C    14.7932  -17.7955
            56  C8x C    11.1682  -12.8867
            57  C8y C     9.9437  -14.9902
            58  C8x C    14.7832  -19.1979
            59  C8x C    16.0080  -17.1041
            60  C8y C     9.9437  -13.5878
            61  O2a O     8.7286  -15.6917
            62  C8y C    15.9882  -19.9091
            63  C8y C    17.2130  -17.8053
            64  O2a O     8.7286  -12.8867
            65  C1a C     7.5236  -14.9902
            66  C8y C    17.2130  -19.2177
            67  O2a O    15.9785  -21.3017
            68  O2a O    18.4278  -17.1041
            69  C1a C     7.5236  -13.5778
            70  O2a O    18.4180  -19.9091
            71  C1a C    17.1933  -21.9932
            72  C1a C    19.6328  -17.7955
            73  C1a C    19.6328  -19.2177
            74  O7a O    29.3423  -16.3799
            75  X   Cl   14.7000  -11.6200 #-
            76  X   Cl   35.1400  -10.8500 #-
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1
            34   33  35 1
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 1
            48   46  49 1
            49   47  50 1
            50   47  51 1 #Down
            51   48  52 1
            52   50  53 2
            53   50  54 1
            54   51  55 1
            55   53  56 1
            56   54  57 2
            57   55  58 1
            58   55  59 2
            59   56  60 2
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 1
            66   62  67 1
            67   63  68 1
            68   64  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   70  73 1
            73    7  12 1
            74   13  17 1
            75   21  25 1
            76   52  53 1
            77   57  60 1
            78   63  66 2
            79   29  74 2


entry: D00764
name: --- - Pipecuronium bromide (USAN) - Arduan (TN)
formula: C35H62N4O4. 2Br
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        45
            1   C1y C    26.3513  -19.6618
            2   C1y C    25.1118  -20.3392
            3   C1z C    26.2988  -18.3126
            4   C1x C    28.6265  -19.6906
            5   C1y C    23.9479  -19.6444
            6   C1x C    25.1118  -21.6941
            7   C1y C    27.4799  -17.6525
            8   C1x C    25.1347  -17.6236
            9   C1a C    26.3277  -17.0214
            10  C1y C    28.6438  -18.3416
            11  C1z C    22.6971  -20.3219
            12  C1x C    23.9594  -18.2953
            13  C1x C    23.9363  -22.3658
            14  O7a O    27.5610  -16.0022
            15  N1y N    29.8251  -17.6757
            16  C1y C    22.6909  -21.6885
            17  C1x C    21.5912  -19.6386
            18  C1a C    22.6150  -19.0133
            19  C7a C    26.3913  -15.3016
            20  C1x C    30.9889  -18.3705
            21  C1x C    29.8365  -16.3266
            22  C1x C    21.5912  -22.3600
            23  C1y C    20.4216  -20.3219
            24  C1a C    25.2101  -15.9733
            25  O7a O    26.4087  -13.9467
            26  C1x C    32.1759  -17.7104
            27  C1x C    31.0178  -15.6549
            28  C1y C    20.4216  -21.6885
            29  N1y N    19.1013  -19.4359
            30  N2y N    32.1932  -16.3555 #+
            31  O7a O    19.2403  -22.3600
            32  C1x C    19.1072  -18.0867
            33  C1x C    17.9258  -20.1249
            34  C7a C    19.2403  -23.7151
            35  C1x C    17.9258  -17.4093
            36  C1x C    16.7504  -19.4417
            37  C1a C    18.0592  -24.3983
            38  O7a O    20.4216  -24.3983
            39  N2y N    16.7563  -18.0867 #+
            40  C1a C    15.5458  -17.3855
            41  C1a C    15.5523  -18.7818
            42  C1a C    33.6164  -15.6757
            43  C1a C    33.6058  -17.0506
            44  X   Br   16.6600  -15.6100 #-
            45  X   Br   32.2700  -19.4600 #-
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Up
            29   26  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7  10 1
            40    8  12 1
            41   13  16 1
            42   23  28 1
            43   27  30 1
            44   36  39 1
            45   39  40 1
            46   39  41 1
            47   30  42 1
            48   30  43 1


entry: D00765
name: --- - Rocuronium bromide (JAN/USAN) - Zemuron (TN)
formula: C32H53N2O4. Br
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        39
            1   N2y N    31.2684  -18.0259 #+
            2   C1y C    30.0736  -18.6962
            3   C1x C    32.5216  -18.6029
            4   C1x C    31.4315  -16.6563
            5   C1b C    31.2684  -19.3957
            6   C1y C    28.8904  -17.9911
            7   C1x C    30.0619  -20.0775
            8   C1x C    33.4599  -17.5830
            9   C1x C    32.7838  -16.3823
            10  C2b C    32.4574  -20.0892
            11  C1z C    27.6839  -18.6672
            12  O7a O    28.8787  -16.3996
            13  C1y C    27.6665  -20.0485
            14  C2a C    32.4574  -21.4590
            15  C1x C    26.5007  -17.9677
            16  C1a C    27.6722  -17.2857
            17  C7a C    27.6839  -15.7061
            18  C1y C    26.4774  -20.7187
            19  C1x C    25.2358  -18.6438
            20  C1a C    26.4890  -16.3996
            21  O7a O    27.6722  -14.3305
            22  C1y C    25.2942  -20.0251
            23  C1x C    26.4774  -22.1001
            24  C1z C    24.0877  -20.7070
            25  C1x C    25.2825  -22.7820
            26  C1y C    24.0819  -22.0884
            27  C1x C    22.8987  -20.0194
            28  C1a C    24.0760  -19.3257
            29  C1x C    22.8987  -22.7762
            30  C1y C    21.7039  -20.7070
            31  C1y C    21.7039  -22.0884
            32  N1y N    20.5148  -20.0251
            33  O1a O    20.5031  -22.7703
            34  C1x C    20.5148  -18.6438
            35  C1x C    19.3142  -20.7129
            36  C1x C    19.3142  -17.9502
            37  C1x C    18.1193  -20.0251
            38  O2x O    18.1193  -18.6438
            39  X   Br   32.8771  -14.6570 #-
BOND        43
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   30  32 1 #Up
            32   31  33 1 #Down
            33   32  34 1
            34   32  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38    8   9 1
            39   11  13 1
            40   19  22 1
            41   25  26 1
            42   30  31 1
            43   37  38 1


entry: D00766
name: --- - Succinylcholine chloride (USP) - Anectine (TN)
formula: C14H30N2O4. 2Cl
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1224
kcf:
ATOM        22
            1   N1d N    19.6034  -17.2375 #+
            2   C1b C    20.8172  -17.9319
            3   C1b C    22.0310  -17.2316
            4   O7a O    23.2390  -17.9202
            5   C7a C    24.4527  -17.2259
            6   C1b C    25.6666  -17.9145
            7   O7a O    24.4469  -15.8194
            8   C1b C    26.8743  -17.2142
            9   C7a C    28.0882  -17.9085
            10  O7a O    29.2962  -17.2083
            11  O7a O    28.0765  -19.3091
            12  C1b C    30.5099  -17.9028
            13  C1b C    31.7238  -17.2025
            14  N1d N    32.9375  -17.9028 #+
            15  C1a C    34.1499  -18.6028
            16  C1a C    33.6377  -16.6895
            17  C1a C    32.2386  -19.1138
            18  C1a C    18.3910  -16.5375
            19  C1a C    18.9125  -18.4396
            20  C1a C    20.3078  -16.0121
            21  X   Cl   32.0617  -14.6991 #-
            22  X   Cl   19.3642  -14.2730 #-
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17    1  18 1
            18    1  19 1
            19    1  20 1


entry: D00767
name: --- - Vecuronium bromide (JAN/USAN) - Norcuron (TN)
formula: C34H57N2O4. Br
activity: Neuromuscular blocking agent
remark: Therapeutic category: 1229
kcf:
ATOM        41
            1   C1z C    26.2375  -17.7338
            2   C1y C    26.2200  -19.1156
            3   C1y C    27.4445  -17.0574
            4   C1x C    25.0538  -17.0341
            5   C1a C    26.2260  -16.3518
            6   C1y C    25.0306  -19.7920
            7   C1x C    28.6165  -19.1447
            8   C1y C    28.6281  -17.7629
            9   O7a O    27.4328  -15.3254
            10  C1x C    23.8585  -17.7162
            11  C1y C    23.8470  -19.0923
            12  C1x C    25.0306  -21.1681
            13  N2y N    29.8294  -17.0865 #+
            14  C7a C    26.2375  -14.6373
            15  C1z C    22.5757  -19.7746
            16  C1x C    23.8353  -21.8561
            17  C1x C    31.0247  -17.7745
            18  C1x C    29.8294  -15.7104
            19  C1a C    29.8235  -18.4683
            20  C1a C    25.0421  -15.3254
            21  O7a O    26.2260  -13.2555
            22  C1y C    22.6400  -21.1564
            23  C1x C    21.4504  -19.0865
            24  C1a C    22.6340  -18.3985
            25  C1x C    32.2200  -17.0865
            26  C1x C    31.0305  -15.0223
            27  C1x C    21.4504  -21.8502
            28  C1y C    20.2551  -19.7746
            29  C1x C    32.2200  -15.7104
            30  C1y C    20.2551  -21.1564
            31  N1y N    19.0656  -19.0923
            32  O7a O    19.0540  -21.8387
            33  C1x C    19.0656  -17.7104
            34  C1x C    17.8644  -19.7803
            35  C7a C    19.0540  -23.2146
            36  C1x C    17.8644  -17.0224
            37  C1x C    16.6691  -19.0923
            38  C1a C    17.8586  -23.8969
            39  O7a O    20.2493  -23.8969
            40  C1x C    16.6691  -17.7104
            41  X   Br   29.7813  -20.3585 #-
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1


entry: D00768
name: --- - Carisoprodol (JAN/USP) - Soma (TN)
formula: C12H24N2O4
activity: Relaxant [skeletal muscle]
remark: Same as: C07927 Therapeutic category: 1229
kcf:
ATOM        18
            1   N1a N    10.4300   -8.4000
            2   C7a C    11.6424   -7.7000
            3   O7a O    12.8549   -8.4000
            4   C1b C    14.0673   -7.7000
            5   C1d C    15.2797   -8.4000
            6   C1b C    16.4922   -7.7000
            7   O7a O    17.7046   -8.4000
            8   C7a C    18.9170   -7.7000
            9   N1b N    20.1295   -8.4000
            10  C1c C    21.3419   -7.7000
            11  O7a O    11.6424   -6.3002
            12  C1b C    15.2797   -9.7999
            13  C1a C    15.2797   -6.7900
            14  C1b C    16.4774  -10.4914
            15  O7a O    18.9170   -6.3001
            16  C1a C    21.3419   -6.3000
            17  C1a C    22.5604   -8.4035
            18  C1a C    16.4775  -11.8997
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    5  12 1
            12    5  13 1
            13   12  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   14  18 1


entry: D00769
name: --- - Clopidogrel sulfate (JAN) - Clopidogrel bisulfate (USAN) - Isocover (TN) - Plavix (TN)
formula: C16H16ClNO2S. H2SO4
activity: Inhibitor [platelet]
remark: Therapeutic category: 3399
kcf:
ATOM        26
            1   N1y N    21.9223  -14.0768
            2   C1c C    20.7116  -14.7786
            3   C1x C    23.1271  -14.7786
            4   C1x C    21.9164  -12.6791
            5   C8y C    19.5011  -14.0768
            6   C7a C    20.7116  -16.1766
            7   C8y C    24.3378  -14.0827
            8   C1x C    23.1271  -11.9773
            9   C8y C    19.5011  -12.6791
            10  C8x C    18.2904  -14.7786
            11  O7a O    19.5011  -16.8782
            12  O7a O    21.9223  -16.8725
            13  C8y C    24.3378  -12.6791
            14  C8x C    25.6771  -14.5154
            15  C8x C    18.2904  -11.9773
            16  X   Cl   20.7116  -11.9773
            17  C8x C    17.0797  -14.0768
            18  C1a C    18.2904  -16.1766
            19  S2x S    25.6712  -12.2405
            20  C8x C    26.5018  -13.3751
            21  C8x C    17.0797  -12.6791
            22  S4a S    29.6520  -14.3900
            23  O3c O    29.6520  -12.9900
            24  O3c O    29.6520  -15.7900
            25  O1d O    28.2519  -14.3900
            26  O1d O    31.0519  -14.3900
BOND        27
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     6  12 2
            9     7  13 2
            10    7  14 1
            11    9  15 2
            12    9  16 1
            13   10  17 1
            14   11  18 1
            15   13  19 1
            16   14  20 2
            17   15  21 1
            18    8  13 1
            19   17  21 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   22  26 1


entry: D00770
name: --- - Chlorphenesin carbamate (JP15/USAN) - Maolate (TN)
formula: C10H12ClNO4
activity: Relaxant [skeletal muscle]
remark: Same as: C07930 Therapeutic category: 1225
kcf:
ATOM        16
            1   C8y C    25.2700  -16.3100
            2   C8x C    25.2700  -17.7100
            3   C8x C    24.0800  -15.6100
            4   O2a O    26.4600  -15.6100
            5   C8x C    24.0800  -18.4100
            6   C8x C    22.8200  -16.3100
            7   C1b C    27.7200  -16.3100
            8   C8y C    22.8200  -17.7100
            9   C1c C    28.9100  -15.6100
            10  X   Cl   21.6300  -18.4100
            11  O1a O    28.9100  -14.2100
            12  C1b C    30.1000  -16.3100
            13  O7a O    31.3181  -15.6199
            14  C7a C    32.4995  -16.3150
            15  N1a N    33.7049  -15.6320
            16  O7a O    32.4881  -17.7100
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2


entry: D00772
name: --- - Cyclobenzaprine hydrochloride (USP) - Flexeril (TN)
formula: C20H21N. HCl
activity: Relaxant [muscle]
remark: Therapeutic category: 1229
kcf:
ATOM        22
            1   C2x C    17.2008  -18.3231
            2   C8y C    16.3561  -17.2101
            3   C8y C    16.6923  -15.8492
            4   C2y C    17.9572  -15.2693
            5   C2x C    18.6109  -18.3484
            6   C8y C    19.2146  -15.8935
            7   C8y C    19.5020  -17.2664
            8   C8x C    15.6821  -14.8778
            9   C8x C    14.3360  -15.2671
            10  C8x C    13.9998  -16.6280
            11  C8x C    15.0100  -17.5991
            12  C8x C    20.8372  -17.7048
            13  C8x C    21.8846  -16.7676
            14  C8x C    21.5974  -15.3947
            15  C8x C    20.2619  -14.9562
            16  C2b C    17.9789  -13.8902
            17  C1b C    19.2067  -13.2070
            18  C1b C    20.3786  -13.9086
            19  N1c N    21.6045  -13.2265
            20  C1a C    22.8430  -13.9673
            21  C1a C    21.6266  -11.8540
            22  X   Cl   24.8607  -16.4881
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: D00774
name: --- - Orphenadrine citrate (USP) - Norflex (TN)
formula: C18H23NO. C6H8O7
activity: Antihistaminic; Relaxant [skeletal muscle]
remark: Therapeutic category: 1229
comment: Component of Invagesic (TN)
kcf:
ATOM        33
            1   C1c C     7.0729  -10.8857
            2   C8y C     8.2813  -11.5803
            3   C8y C     5.8644  -11.5920
            4   O2a O     7.0729   -9.4903
            5   C8y C     9.4838  -10.8740
            6   C8x C     8.2870  -12.9814
            7   C8x C     5.8644  -12.9931
            8   C8x C     4.6503  -10.8857
            9   C1b C     8.2813   -8.7898
            10  C8x C    10.6981  -11.5745
            11  C1a C     9.4780   -9.4670
            12  C8x C     9.4955  -13.6702
            13  C8x C     4.6503  -13.6936
            14  C8x C     3.4302  -11.5920
            15  C1b C     8.2813   -7.3946
            16  C8x C    10.7039  -12.9697
            17  C8x C     3.4302  -12.9931
            18  N1c N     9.4897   -6.6882
            19  C1a C     9.4897   -5.2930
            20  C1a C    10.8441   -7.0444
            21  C1d C    16.8765  -10.8145
            22  C1b C    15.6653  -11.5108
            23  C1b C    18.0878  -11.5048
            24  C6a C    17.5670   -9.5973
            25  O1a O    16.1684   -9.5973
            26  C6a C    14.4598  -10.8203
            27  C6a C    18.0761  -12.9035
            28  O6a O    16.8589   -8.3803
            29  O6a O    18.9714   -9.5973
            30  O6a O    13.2487  -11.5225
            31  O6a O    14.5181   -9.4219
            32  O6a O    19.2874  -13.6056
            33  O6a O    16.8589  -13.5997
BOND        33
            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    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   12  16 2
            21   14  17 1
            22   21  22 1
            23   21  23 1
            24   21  24 1
            25   21  25 1
            26   22  26 1
            27   23  27 1
            28   24  28 1
            29   24  29 2
            30   26  30 1
            31   26  31 2
            32   27  32 1
            33   27  33 2


entry: D00776
name: --- - Tizanidine hydrochloride (JP15/USAN) - Zanaflex (TN)
formula: C9H8ClN5S. HCl
activity: Antispasmodic
remark: Therapeutic category: 1249
kcf:
ATOM        17
            1   C8y C    23.0760  -18.5737
            2   C8y C    23.0760  -17.1727
            3   C8y C    21.8620  -19.2858
            4   N5x N    24.1208  -19.5135
            5   N1b N    24.2843  -16.4782
            6   C8y C    21.8620  -16.4723
            7   C8x C    20.6421  -18.5737
            8   N5x N    22.1655  -20.6517
            9   S2x S    23.5605  -20.7918
            10  C2y C    25.4926  -17.1844
            11  C8x C    20.6421  -17.1727
            12  X   Cl   21.8503  -15.0716
            13  N1x N    26.6599  -16.4257
            14  N2x N    25.8486  -18.5329
            15  C1x C    27.7456  -17.3012
            16  C1x C    27.2437  -18.6029
            17  X   Cl   30.7566  -17.8850
BOND        18
            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     5  10 1
            10    6  11 1
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    8   9 1
            18   15  16 1


entry: D00777
name: --- - Amantadine hydrochloride (JP15/USP) - Symmetrel (TN)
formula: C10H17N. HCl
activity: Antiviral
remark: Same as: C07939 Therapeutic category: 1161
kcf:
ATOM        12
            1   C1z C    26.1041  -16.1171
            2   C1x C    25.0596  -16.7181
            3   C1x C    25.4857  -17.5815
            4   C1x C    27.1483  -16.7181
            5   N1a N    26.1098  -14.9037
            6   C1y C    25.0596  -17.9199
            7   C1y C    25.4857  -18.6958
            8   C1y C    27.1483  -17.9199
            9   C1x C    23.7761  -19.1627
            10  C1x C    26.1041  -18.5267
            11  C1x C    26.6408  -19.7694
            12  X   Cl   29.9600  -17.4300
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1


entry: D00778
name: --- - Benztropine mesilate (JAN) - Benztropine mesylate (USP) - Cogentin (TN)
formula: C21H25NO. CH4SO3
activity: Antiparkinsonian
remark: Therapeutic category: 1169
kcf:
ATOM        28
            1   S4a S    33.2140  -18.8297
            2   C1a C    31.8828  -18.8243
            3   O1d O    34.5508  -18.8297
            4   O3c O    33.2084  -17.4986
            5   O3c O    33.2084  -20.1610
            6   C1x C    20.7530  -17.8020
            7   C1x C    21.0706  -16.6678
            8   C1y C    21.8872  -17.5298
            9   C1y C    22.2047  -16.3956
            10  N1y N    20.9799  -15.1254
            11  C1x C    23.7018  -17.5298
            12  C1x C    23.4296  -16.3956
            13  C1y C    24.6999  -18.0742
            14  O2a O    25.7433  -18.9362
            15  C1a C    20.2548  -13.9791
            16  C1c C    27.1433  -18.9362
            17  C8y C    27.8622  -20.1811
            18  C8y C    27.8331  -17.7424
            19  C8x C    29.2596  -17.7435
            20  C8x C    29.9605  -16.5316
            21  C8x C    29.2614  -15.3186
            22  C8x C    27.8349  -15.3175
            23  C8x C    27.1340  -16.5294
            24  C8x C    27.1708  -21.3786
            25  C8x C    27.8707  -22.5911
            26  C8x C    29.2707  -22.5912
            27  C8x C    29.9621  -21.3937
            28  C8x C    29.2622  -20.1812
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11   11  13 1
            12   13  14 1 #Down
            13    9  10 1
            14   12  13 1
            15   10  15 1
            16   14  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   17  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   17  28 1


entry: D00779
name: --- - Biperiden (JAN/USP) - Akineton (TN)
formula: C21H29NO
activity: Anticholinergic; Antiparkinsonian
remark: Same as: C07941 Therapeutic category: 1162
kcf:
ATOM        23
            1   C1y C    26.2396  -17.4982
            2   C1y C    24.9726  -16.8151
            3   C1x C    27.4018  -16.7858
            4   C1x C    25.9420  -15.8107
            5   C2x C    24.9552  -15.4137
            6   C1y C    27.3843  -15.3845
            7   C2x C    26.1638  -14.7013
            8   C1d C    26.2785  -18.8997
            9   C1b C    27.4878  -19.5541
            10  C1b C    28.7075  -18.8047
            11  N1y N    29.9433  -19.4736
            12  C8y C    25.0653  -19.6459
            13  C8x C    25.0653  -21.0459
            14  C8x C    23.8528  -18.9459
            15  C8x C    22.6404  -19.6459
            16  C8x C    22.6404  -21.0459
            17  C8x C    23.8528  -21.7459
            18  O1a O    26.2785  -20.2997
            19  C1x C    29.9815  -20.8598
            20  C1x C    31.2128  -21.5261
            21  C1x C    32.4055  -20.7929
            22  C1x C    32.4372  -19.4067
            23  C1x C    31.1360  -18.7404
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20    8  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   11  23 1


entry: D00780
name: --- - Bromocriptine mesilate (JP15) - Bromocriptine mesylate (USP) - Parlodel (TN)
formula: C32H40BrN5O5. CH4SO3
activity: Enzyme inhibitor [prolactin]
remark: Therapeutic category: 1169
kcf:
ATOM        48
            1   N1y N    24.4872  -13.9365
            2   C1z C    24.5044  -12.6229
            3   C5x C    22.2157  -13.9306
            4   C1y C    25.6229  -14.6074
            5   C1y C    25.6516  -11.9690
            6   O2x O    23.3630  -11.9575
            7   O1a O    24.4872  -10.9506
            8   C1z C    22.2216  -12.6057
            9   O5x O    21.8660  -15.1983
            10  C5x C    26.8341  -13.9649
            11  C1b C    25.6056  -16.1956
            12  N1y N    26.7986  -12.6287
            13  C1x C    25.6401  -10.6556
            14  N1b N    21.0803  -11.9518
            15  C1c C    22.2157  -10.8767
            16  O5x O    27.9057  -14.6188
            17  C1x C    27.9229  -11.9518
            18  C1x C    27.9114  -10.6382
            19  C5a C    19.9444  -12.6172
            20  C1a C    23.1451   -9.7359
            21  C1a C    21.5504   -9.7298
            22  C1y C    19.9329  -13.9306
            23  O5a O    18.7975  -11.9403
            24  C2x C    18.7916  -14.5787
            25  C1x C    21.0687  -14.5959
            26  C2y C    18.7800  -15.8922
            27  N1y N    21.0572  -15.9095
            28  C8y C    17.6331  -16.5518
            29  C1y C    19.9100  -16.5576
            30  C8y C    17.6331  -17.8540
            31  C8x C    16.4972  -15.8865
            32  C1x C    19.9100  -17.8769
            33  C8y C    18.7800  -18.5135
            34  C8y C    16.4917  -18.5135
            35  C8x C    15.3558  -16.5518
            36  C8y C    18.7745  -19.8269
            37  N4x N    16.4917  -19.8269
            38  C8x C    15.3558  -17.8710
            39  X   Br   19.9043  -20.4865
            40  C1c C    26.8144  -16.9003
            41  C1a C    28.0393  -16.2001
            42  C1a C    26.8085  -18.2700
            43  C1a C    22.2640  -16.6209
            44  S4a S    30.0087  -19.4145
            45  C1a C    28.6380  -19.4088
            46  O1d O    31.3853  -19.4145
            47  O3c O    30.0031  -18.0438
            48  O3c O    30.0031  -20.7911
BOND        53
            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 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1
            50   44  45 1
            51   44  46 1
            52   44  47 2
            53   44  48 2


entry: D00781
name: --- - Entacapone (JAN/USAN) - Comtan (TN)
formula: C14H15N3O5
activity: Antidyskinetic
remark: Same as: C07943 Therapeutic category: 1169
kcf:
ATOM        22
            1   C8y C    31.3202  -14.7134
            2   C8x C    32.5093  -14.0267
            3   C2b C    30.1199  -14.0267
            4   C8x C    31.3146  -16.1044
            5   C8y C    33.7153  -14.7134
            6   C2c C    28.9193  -14.7077
            7   C8y C    32.5093  -16.8027
            8   C8y C    33.7153  -16.1044
            9   N2b N    34.9158  -14.0267 #+
            10  C5a C    27.7247  -14.0208
            11  C3b C    28.9193  -16.0870
            12  O1a O    32.4565  -18.1878
            13  O1a O    34.9216  -16.7969
            14  O3a O    34.9216  -12.6357
            15  O0  O    36.1162  -14.7077 #-
            16  N1c N    26.5244  -14.7019
            17  O5a O    27.7305  -12.6300
            18  N3a N    28.8957  -17.8178
            19  C1b C    25.3297  -14.0093
            20  C1b C    26.5244  -16.0813
            21  C1a C    24.1293  -14.6961
            22  C1a C    25.3297  -16.7795
BOND        22
            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     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 3
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22    7   8 1


entry: D00782
name: --- - Procyclidine hydrochloride (USP) - Kemadrin (TN)
formula: C19H29NO. HCl
activity: Antiparkinsonian; Relaxant [skeletal muscle]
remark: Therapeutic category: 1169 1229
kcf:
ATOM        22
            1   C1d C    21.9565  -19.0168
            2   C8y C    20.7486  -19.7110
            3   C1y C    21.9565  -17.6104
            4   C1b C    23.1702  -19.7053
            5   O1a O    21.9507  -20.4171
            6   C8x C    20.7486  -21.1172
            7   C8x C    19.5350  -19.0168
            8   C1x C    23.1702  -16.9045
            9   C1x C    20.7370  -16.9162
            10  C1b C    24.3838  -18.9992
            11  C8x C    19.5350  -21.8233
            12  C8x C    18.3272  -19.7110
            13  C1x C    23.1643  -15.5041
            14  C1x C    20.7312  -15.5099
            15  N1y N    25.5974  -19.6994
            16  C8x C    18.3272  -21.1172
            17  C1x C    21.9448  -14.8039
            18  C1x C    25.7375  -21.0940
            19  C1x C    26.8636  -19.1333
            20  C1x C    27.1028  -21.3740
            21  C1x C    27.7971  -20.1603
            22  X   Cl   26.6065  -17.2252
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   12  16 2
            22   14  17 1
            23   20  21 1


entry: D00784
name: --- - Ropinirole hydrochloride (JAN/USAN) - Requip (TN)
formula: C16H24N2O. HCl
activity: Antiparkinsonian [D2 receptor agonist]
remark: Therapeutic category: 1169
kcf:
ATOM        20
            1   C8y C    26.1291  -19.3087
            2   C8y C    24.9204  -18.6139
            3   C8y C    26.1291  -20.7101
            4   C1x C    27.4604  -18.8825
            5   C1b C    24.9204  -17.2007
            6   C8x C    23.6999  -19.3087
            7   N1x N    27.4604  -21.1423
            8   C8x C    24.9204  -21.4225
            9   C5x C    28.2721  -20.0152
            10  C1b C    23.7059  -16.5058
            11  C8x C    23.6999  -20.7159
            12  O5x O    29.6735  -20.0152
            13  N1c N    22.4912  -17.2007
            14  C1b C    21.2767  -16.5058
            15  C1b C    22.4912  -18.5963
            16  C1b C    20.0620  -17.2007
            17  C1b C    21.2767  -19.2970
            18  C1a C    18.8533  -16.5058
            19  C1a C    21.2767  -20.6925
            20  X   Cl   32.6749  -19.9798
BOND        20
            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 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2


entry: D00785
name: --- - Selegiline hydrochloride (JAN/USP) - Eldepryl (TN)
formula: C13H17N. HCl
activity: Antidyskinetic; Antiparkinsonian [in combination with levodopa/carbidopa]
remark: Therapeutic category: 1169
kcf:
ATOM        15
            1   C8y C    20.0190  -16.4906
            2   C1b C    21.2208  -15.7904
            3   C8x C    20.0190  -17.8909
            4   C8x C    18.8113  -15.7904
            5   C1c C    22.4345  -16.4789
            6   C8x C    18.8113  -18.5968
            7   C8x C    17.5918  -16.4906
            8   N1c N    22.4402  -17.8849
            9   C1a C    23.6480  -15.7787
            10  C8x C    17.5918  -17.8909
            11  C1b C    23.6480  -18.5734
            12  C1a C    21.2151  -18.5734
            13  C3b C    24.8615  -17.8675
            14  C3a C    26.0764  -17.1787
            15  X   Cl   29.6041  -18.5267
BOND        14
            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 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2


entry: D00786
name: --- - Tolcapone (JAN/USAN) - Tasmar (TN)
formula: C14H11NO5
activity: Antiparkinsonian
remark: Same as: C07949 Therapeutic category: 1169
kcf:
ATOM        20
            1   C8x C     9.9400   -9.8000
            2   C8y C     9.9400  -11.2000
            3   C8x C    11.1524  -11.9000
            4   C8x C    12.3649  -11.2000
            5   C8y C    12.3649   -9.8000
            6   C8x C    11.1524   -9.1000
            7   C8x C    14.7897  -11.2000
            8   C8y C    14.7897   -9.8000
            9   C5a C    13.5773   -9.1000
            10  C8y C    16.0022  -11.9000
            11  C8y C    17.2146  -11.2000
            12  C8y C    17.2146   -9.8000
            13  C8x C    16.0022   -9.1000
            14  C1a C     8.7276  -11.9000
            15  O5a O    13.5773   -7.7000
            16  O1a O    16.0022  -13.2997
            17  O1a O    18.4311  -11.9023
            18  N2b N    18.4311   -9.0977 #+
            19  O0  O    19.6286   -9.7892 #-
            20  O3a O    18.4311   -7.7002
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     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2


entry: D00787
name: --- - Trihexyphenidyl hydrochloride (JP15/USP) - Artane (TN)
formula: C20H31NO. HCl
activity: Anticholinergic; Antiparkinsonian
remark: Therapeutic category: 1169
kcf:
ATOM        23
            1   C1d C    23.1871  -18.6726
            2   C8y C    21.9790  -19.3670
            3   C1y C    23.1871  -17.2603
            4   C1b C    24.4009  -19.3612
            5   O1a O    23.1811  -20.0730
            6   C8x C    21.9790  -20.7734
            7   C8x C    20.7710  -18.6726
            8   C1x C    24.4009  -16.5599
            9   C1x C    21.9673  -16.5657
            10  C1b C    25.6148  -18.6550
            11  C8x C    20.7710  -21.4737
            12  C8x C    19.5570  -19.3670
            13  C1x C    24.3951  -15.1593
            14  C1x C    21.9614  -15.1650
            15  N1y N    26.8286  -19.3553
            16  C8x C    19.5570  -20.7734
            17  C1x C    23.1754  -14.4530
            18  C1x C    26.8345  -20.7500
            19  C1x C    28.0367  -18.6492
            20  C1x C    28.0483  -21.4386
            21  C1x C    29.2447  -19.3436
            22  C1x C    29.2447  -20.7442
            23  X   Cl   30.3419  -17.2369
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   12  16 2
            23   14  17 1
            24   21  22 1


entry: D00788
name: --- - Acetophenazine maleate (USAN) - Tindal (TN)
formula: C23H29N3O2S. (C4H4O4)2
activity: Antipsychotic
remark: Therapeutic category: 1172
kcf:
ATOM        45
            1   C8y C    15.9267  -18.6106
            2   N1y N    14.7166  -17.9089
            3   C8y C    15.9846  -20.0083
            4   C8x C    17.1366  -17.9210
            5   C8y C    13.4946  -18.6047
            6   C1b C    14.7106  -16.4993
            7   S2x S    14.7045  -20.7101
            8   C8x C    17.1185  -20.7222
            9   C8y C    18.3467  -18.6349
            10  C8y C    13.4885  -20.0083
            11  C8x C    12.2905  -17.9089
            12  C1b C    15.9267  -15.8096
            13  C8x C    18.3346  -20.0325
            14  C5a C    19.5566  -17.9271
            15  C8x C    12.2845  -20.7039
            16  C8x C    11.0624  -18.6047
            17  C1b C    15.9267  -14.4060
            18  C1a C    20.7605  -18.6228
            19  O5a O    19.5506  -16.5295
            20  C8x C    11.0624  -20.0083
            21  N1y N    17.1245  -13.7042
            22  C1x C    18.3467  -14.4060
            23  C1x C    17.1245  -12.3066
            24  C1x C    19.5566  -13.7042
            25  C1x C    18.3405  -11.6048
            26  N1y N    19.5566  -12.3006
            27  C1b C    20.7605  -11.6048
            28  C1b C    21.9765  -12.2945
            29  O1a O    23.1866  -11.6048
            30  C2b C    30.7057  -16.0108
            31  C2b C    29.0661  -16.0169
            32  C6a C    31.3833  -17.1905
            33  C6a C    28.3945  -17.2026
            34  O6a O    30.7117  -18.3704
            35  O6a O    32.7506  -17.2546
            36  O6a O    27.0334  -17.2026
            37  O6a O    29.0842  -18.3764
            38  C2b C    30.7057  -16.0108
            39  C2b C    29.0661  -16.0169
            40  C6a C    28.3945  -17.2026
            41  O6a O    27.0334  -17.2026
            42  O6a O    29.0842  -18.3764
            43  C6a C    31.3833  -17.1905
            44  O6a O    30.7117  -18.3704
            45  O6a O    32.7506  -17.2546
BOND        46
            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   14  18 1
            18   14  19 2
            19   15  20 2
            20   17  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    7  10 1
            30    9  13 1
            31   16  20 1
            32   25  26 1
            33   30  31 2
            34   30  32 1
            35   31  33 1
            36   32  34 1
            37   32  35 2
            38   33  36 1
            39   33  37 2
            40   38  39 2
            41   38  43 1
            42   39  40 1
            43   43  44 1
            44   43  45 2
            45   40  41 1
            46   40  42 2


entry: D00789
name: --- - Chlorpromazine hydrochloride (JP15/USP) - Sonazine (TN)
formula: C17H19ClN2S. HCl
activity: Anti-emetic; Antipsychotic
remark: Same as: C07952 Therapeutic category: 1171
comment: Component of Vegetamin (TN)
kcf:
ATOM        22
            1   C8x C    22.8265  -17.0415
            2   C8x C    22.8265  -18.4441
            3   C8x C    24.0411  -19.1454
            4   C8y C    25.2559  -18.4441
            5   C8y C    25.2559  -17.0415
            6   C8x C    24.0411  -16.3402
            7   S2x S    26.4706  -19.1454
            8   C8y C    27.6853  -18.4441
            9   C8y C    27.6853  -17.0415
            10  N4y N    26.4706  -16.3402
            11  C8x C    28.9001  -19.1454
            12  C8x C    30.1147  -18.4441
            13  C8y C    30.1147  -17.0415
            14  C8x C    28.9001  -16.3402
            15  C1b C    26.4706  -14.9375
            16  C1b C    27.6874  -14.2350
            17  C1b C    28.8861  -14.9273
            18  N1c N    30.0752  -14.2408
            19  C1a C    31.2689  -14.9303
            20  C1a C    30.0754  -12.8338
            21  X   Cl   31.3335  -16.3379
            22  X   Cl   34.2300  -17.7100
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1


