628
  Mrv0541 02231214492D          

 22 24  0  0  1  0            999 V2000
    2.5467   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00628

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

> <INCHI_KEY>
XDDJGVMJFWAHJX-UHFFFAOYSA-N

> <FORMULA>
C16H11ClN2O3

> <MOLECULAR_WEIGHT>
314.723

> <EXACT_MASS>
314.045819935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999796760468419

> <JCHEM_AVERAGE_POLARIZABILITY>
30.618402000936413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.206338529999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.233953140202436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3205174094454306

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6426618306823169

> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999

> <JCHEM_REFRACTIVITY>
82.67610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00628

> <SECONDARY_ACCESSION_NUMBERS>
APRD00881

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clorazepic acid

> <SYNONYMS>
7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid; Chlorazepate; Clorazepate; Clorazepic acid

> <PRODUCTS>
Clorazepate; Clorazepate Dipotassium; Clorazepate Dipotassium T-Tab; Clorazepate dipotassium; Novo-clopate Cap 15mg; Novo-clopate Cap 3.75mg; Novo-clopate Cap 7.5mg; Tranxene Cap 15mg; Tranxene Cap 3.75mg; Tranxene Cap 7.5mg; Tranxene T-Tab

> <INTERNATIONAL_BRANDS>
Anksen; Calner; Cloranxen; Clorazepatum; Clozene; Dipot; Flulium; Gen-xene; Justum; Manotran; Medipax; Mendon; Polizep; Tencilan; Trancap; Transene; Tranxen; Tranxène; Tranxene; Tranxilene; Tranxilium; Zetran-5

> <SALTS>
Clorazepate dipotassium

$$$$