KEGG   DRUG: ChlorpromazineHelp
Entry
D00270                      Drug                                   

Name
Chlorpromazine (USP/INN);
Thorazine (TN)
Formula
C17H19ClN2S
Exact mass
318.0957
Mol weight
318.8642
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01466  Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01460  alpha2-Adrenergic receptor antagonist
Neuropsychiatric agent
 DG01905  Phenothiazine antipsychotics
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
 DG01491  Muscarinic cholinergic receptor antagonist
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
Remark
Same as: C06906
ATC code: N05AA01
Chemical structure group: DG00867
Product (DG00867): D00789<JP/US> D04034<JP>
Efficacy
Antipsychotic, Anti-emetic
Comment
Phenothiazine derivative
Target
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HRH1 [HSA:3269] [KO:K04149]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DRD2 [HSA:1813] [KO:K04145]
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Structure map
map07028  Antipsychotics
map07029  Antipsychotics - phenothiazines
map07048  Antimigraines
map07212  Histamine H1 receptor antagonists
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AA Phenothiazines with aliphatic side-chain
     N05AA01 Chlorpromazine
      D00270  Chlorpromazine (USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D00270  Chlorpromazine (USP/INN)
   Adrenaline
    ADRA2
     D00270  Chlorpromazine (USP/INN)
   Dopamine
    DRD2
     D00270  Chlorpromazine (USP/INN)
   Histamine
    HRH1
     D00270  Chlorpromazine (USP/INN)
   Serotonin
    HTR2
     D00270  Chlorpromazine (USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00270
BRITE hierarchy
Other DBs
CAS: 50-53-3
PubChem: 7847336
ChEBI: 3647
ChEMBL: CHEMBL71
DrugBank: DB00477
PDB-CCD: Z80[PDBj]
LigandBox: D00270
NIKKAJI: J2.794D
LinkDB All DBs
KCF data Show

ATOM        21
            1   C8x C     3.4300  -16.7300
            2   C8x C     3.4300  -18.1300
            3   C8x C     4.6424  -18.8300
            4   C8y C     5.8549  -18.1300
            5   C8y C     5.8549  -16.7300
            6   C8x C     4.6424  -16.0300
            7   S2x S     7.0673  -18.8300
            8   C8y C     8.2797  -18.1300
            9   C8y C     8.2797  -16.7300
            10  N4y N     7.0673  -16.0300
            11  C8x C     9.4922  -18.8300
            12  C8x C    10.7046  -18.1300
            13  C8y C    10.7046  -16.7300
            14  C8x C     9.4922  -16.0300
            15  C1b C     7.0673  -14.6300
            16  C1b C     8.2818  -13.9288
            17  C1b C     9.4783  -14.6198
            18  N1c N    10.6651  -13.9346
            19  C1a C    11.8566  -14.6228
            20  C1a C    10.6653  -12.5302
            21  X   Cl   11.9211  -16.0277
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

» Japanese version   » Back

KEGG   DRUG: Chlorpromazine hydrochlorideHelp
Entry
D00789                      Drug                                   

Name
Chlorpromazine hydrochloride (JP17/USP);
Sonazine (TN)
Product
  Generic
CHLORPROMAZINE HCI (HF Acquisition Co LLC), CHLORPROMAZINE HYDROCHLORIDE (American Health Packaging), CHLORPROMAZINE HYDROCHLORIDE (Amneal Pharmaceuticals NY LLC), CHLORPROMAZINE HYDROCHLORIDE (AvPAK), CHLORPROMAZINE HYDROCHLORIDE (Cadila Healthcare Limited), CHLORPROMAZINE HYDROCHLORIDE (DOH CENTRAL PHARMACY), CHLORPROMAZINE HYDROCHLORIDE (General Injectables and Vaccines), CHLORPROMAZINE HYDROCHLORIDE (Hikma Pharmaceuticals USA), CHLORPROMAZINE HYDROCHLORIDE (Major Pharmaceuticals), CHLORPROMAZINE HYDROCHLORIDE (Mylan Institutional), CHLORPROMAZINE HYDROCHLORIDE (Northstar Rx LLC), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (REMEDYREPACK), CHLORPROMAZINE HYDROCHLORIDE (Sandoz), CHLORPROMAZINE HYDROCHLORIDE (Upsher-Smith Laboratories), CHLORPROMAZINE HYDROCHLORIDE (Zydus Pharmaceuticals (USA))
Formula
C17H19ClN2S. HCl
Exact mass
354.0724
Mol weight
355.3251
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01466  Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01460  alpha2-Adrenergic receptor antagonist
Neuropsychiatric agent
 DG01905  Phenothiazine antipsychotics
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
 DG01491  Muscarinic cholinergic receptor antagonist
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
Remark
Same as: C07952
Therapeutic category: 1171
ATC code: N05AA01
Chemical structure group: DG00867
Product (DG00867): D00789<JP/US> D04034<JP>
Efficacy
Anti-emetic, Antipsychotic
  Disease
Schizophrenia [DS:H01649]
Acute intermittent porphyria [DS:H00202 H01763]
Tetanus [DS:H00337]
Manic-depressive illness [DS:H01653]
Comment
Phenothiazine derivative
Target
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HRH1 [HSA:3269] [KO:K04149]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DRD2 [HSA:1813] [KO:K04145]
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Structure map
map07028  Antipsychotics
map07029  Antipsychotics - phenothiazines
map07048  Antimigraines
map07212  Histamine H1 receptor antagonists
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AA Phenothiazines with aliphatic side-chain
     N05AA01 Chlorpromazine
      D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
USP drug classification [BR:br08302]
 Antiemetics
  Antiemetics, Other
   Chlorpromazine
    D00789  Chlorpromazine hydrochloride (JP17/USP)
 Antipsychotics
  1st Generation/Typical
   Chlorpromazine
    D00789  Chlorpromazine hydrochloride (JP17/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1171  Chlorpromazines
     D00789  Chlorpromazine hydrochloride (JP17/USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
   Adrenaline
    ADRA2
     D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
   Dopamine
    DRD2
     D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
   Histamine
    HRH1
     D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
   Serotonin
    HTR2
     D00789  Chlorpromazine hydrochloride (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00789  Chlorpromazine hydrochloride
  D00789  Chlorpromazine hydrochloride tablets
  D00789  Chlorpromazine hydrochloride injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00789
BRITE hierarchy
Other DBs
CAS: 69-09-0
PubChem: 7847854
ChEBI: 3649
ChEMBL: CHEMBL1713
DrugBank: DB00477
LigandBox: D00789
NIKKAJI: J237.634B
LinkDB All DBs
KCF data Show

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

» Japanese version   » Back

KEGG   DRUG: Chlorpromazine hibenzateHelp
Entry
D03274                      Drug                                   

Name
Chlorpromazine hibenzate (JAN);
Contomin (TN)
Formula
C17H19ClN2S. C14H10O4
Exact mass
560.1537
Mol weight
561.091
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01466  Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01460  alpha2-Adrenergic receptor antagonist
Neuropsychiatric agent
 DG01905  Phenothiazine antipsychotics
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
 DG01491  Muscarinic cholinergic receptor antagonist
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
Remark
ATC code: N05AA01
Chemical structure group: DG00867
Product (DG00867): D00789<JP/US> D04034<JP>
Efficacy
Antipsychotic
Comment
Phenothiazine derivative
Target
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HRH1 [HSA:3269] [KO:K04149]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DRD2 [HSA:1813] [KO:K04145]
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Structure map
map07028  Antipsychotics
map07029  Antipsychotics - phenothiazines
map07212  Histamine H1 receptor antagonists
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AA Phenothiazines with aliphatic side-chain
     N05AA01 Chlorpromazine
      D03274  Chlorpromazine hibenzate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D03274  Chlorpromazine hibenzate (JAN)
   Adrenaline
    ADRA2
     D03274  Chlorpromazine hibenzate (JAN)
   Dopamine
    DRD2
     D03274  Chlorpromazine hibenzate (JAN)
   Histamine
    HRH1
     D03274  Chlorpromazine hibenzate (JAN)
   Serotonin
    HTR2
     D03274  Chlorpromazine hibenzate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03274
BRITE hierarchy
Other DBs
PubChem: 17397426
DrugBank: DB00477
LigandBox: D03274
LinkDB All DBs
KCF data Show

ATOM        39
            1   C8x C    18.0665  -18.4415
            2   C8x C    18.0665  -19.8441
            3   C8x C    19.2811  -20.5454
            4   C8y C    20.4959  -19.8441
            5   C8y C    20.4959  -18.4415
            6   C8x C    19.2811  -17.7402
            7   S2x S    21.7106  -20.5454
            8   C8y C    22.9253  -19.8441
            9   C8y C    22.9253  -18.4415
            10  N4y N    21.7106  -17.7402
            11  C8x C    24.1401  -20.5454
            12  C8x C    25.3547  -19.8441
            13  C8y C    25.3547  -18.4415
            14  C8x C    24.1401  -17.7402
            15  C1b C    21.7106  -16.3375
            16  C1b C    22.9274  -15.6350
            17  C1b C    24.1261  -16.3273
            18  N1c N    25.3152  -15.6408
            19  C1a C    26.5089  -16.3303
            20  C1a C    25.3154  -14.2338
            21  X   Cl   26.5735  -17.7379
            22  C8x C    29.6100  -18.3400
            23  C8y C    29.6100  -19.7400
            24  C8x C    30.8224  -20.4400
            25  C8x C    32.0349  -19.7400
            26  C8y C    32.0349  -18.3400
            27  C8x C    30.8224  -17.6400
            28  C8x C    34.4597  -19.7400
            29  C8y C    34.4597  -18.3400
            30  C5a C    33.2473  -17.6400
            31  C8x C    35.6722  -20.4400
            32  C8x C    36.8846  -19.7400
            33  C8x C    36.8846  -18.3400
            34  C8y C    35.6722  -17.6400
            35  O1a O    28.3976  -20.4400
            36  O5a O    33.2473  -16.2400
            37  C6a C    35.6722  -16.2403
            38  O6a O    36.9054  -15.5280
            39  O6a O    34.4806  -15.5522
BOND        42
            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
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   23  35 1
            39   30  36 2
            40   34  37 1
            41   37  38 1
            42   37  39 2

» Japanese version   » Back

KEGG   DRUG: Chlorpromazine phenolphthalinateHelp
Entry
D04034                      Drug                                   

Name
Chlorpromazine phenolphthalinate (JAN);
Wintermin (TN)
Formula
C20H16O4. C17H19ClN2S
Exact mass
638.2006
Mol weight
639.2028
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01466  Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01460  alpha2-Adrenergic receptor antagonist
Neuropsychiatric agent
 DG01905  Phenothiazine antipsychotics
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
 DG01491  Muscarinic cholinergic receptor antagonist
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
Remark
Therapeutic category: 1171
ATC code: N05AA01
Chemical structure group: DG00867
Product (DG00867): D00789<JP/US> D04034<JP>
Efficacy
Antipsychotic
Comment
Phenothiazine derivative
Target
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HRH1 [HSA:3269] [KO:K04149]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DRD2 [HSA:1813] [KO:K04145]
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Structure map
map07028  Antipsychotics
map07029  Antipsychotics - phenothiazines
map07212  Histamine H1 receptor antagonists
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AA Phenothiazines with aliphatic side-chain
     N05AA01 Chlorpromazine
      D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
USP drug classification [BR:br08302]
 Antipsychotics
  1st Generation/Typical
   Chlorpromazine
    D04034  Chlorpromazine phenolphthalinate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1171  Chlorpromazines
     D04034  Chlorpromazine phenolphthalinate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
   Adrenaline
    ADRA2
     D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
   Dopamine
    DRD2
     D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
   Histamine
    HRH1
     D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
   Serotonin
    HTR2
     D04034  Chlorpromazine phenolphthalinate (JAN) <JP>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04034
BRITE hierarchy
Other DBs
PubChem: 47205999
DrugBank: DB00477
LigandBox: D04034
LinkDB All DBs
KCF data Show

ATOM        45
            1   C8x C     1.7565  -18.6515
            2   C8x C     1.7565  -20.0541
            3   C8x C     2.9711  -20.7554
            4   C8y C     4.1859  -20.0541
            5   C8y C     4.1859  -18.6515
            6   C8x C     2.9711  -17.9502
            7   S2x S     5.4006  -20.7554
            8   C8y C     6.6153  -20.0541
            9   C8y C     6.6153  -18.6515
            10  N4y N     5.4006  -17.9502
            11  C8x C     7.8301  -20.7554
            12  C8x C     9.0447  -20.0541
            13  C8y C     9.0447  -18.6515
            14  C8x C     7.8301  -17.9502
            15  C1b C     5.4006  -16.5475
            16  C1b C     6.6174  -15.8450
            17  C1b C     7.8161  -16.5373
            18  N1c N     9.0052  -15.8508
            19  C1a C    10.1989  -16.5403
            20  C1a C     9.0054  -14.4438
            21  X   Cl   10.2635  -17.9479
            22  C8x C    13.3000  -18.5500
            23  C8y C    13.3000  -19.9500
            24  C8x C    14.5124  -20.6500
            25  C8x C    15.7249  -19.9500
            26  C8y C    15.7249  -18.5500
            27  C8x C    14.5124  -17.8500
            28  C8x C    18.1497  -19.9500
            29  C8y C    18.1497  -18.5500
            30  C1c C    16.9373  -17.8500
            31  C8x C    19.3622  -20.6500
            32  C8y C    20.5746  -19.9500
            33  C8x C    20.5746  -18.5500
            34  C8x C    19.3622  -17.8500
            35  C8y C    16.9373  -16.4500
            36  C8y C    18.1518  -15.7488
            37  C8x C    18.1518  -14.3488
            38  C8x C    16.9393  -13.6488
            39  C8x C    15.7249  -14.3500
            40  C8x C    15.7249  -15.7500
            41  O1a O    12.0876  -20.6500
            42  O1a O    21.7911  -20.6523
            43  C6a C    19.5518  -15.7488
            44  O6a O    20.2466  -16.9527
            45  O6a O    20.2457  -14.5468
BOND        49
            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
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   23  41 1
            46   32  42 1
            47   36  43 1
            48   43  44 2
            49   43  45 1

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