Mrv1652312081619112D          

 25 24  0  0  0  0            999 V2000
   -0.5742    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -2.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.1259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.0154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7888    0.7299    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.0281    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  4  22  -1  23  -1  24   1  25   1
M  END
> <DATABASE_ID>
DBSALT000953

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[K+].[K+].[O-]C(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN2O3.2K.H2O/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);;;1H2/q;2*+1;/p-2

> <INCHI_KEY>
QCHSEDTUUKDTIG-UHFFFAOYSA-L

> <FORMULA>
C16H11ClK2N2O4

> <MOLECULAR_WEIGHT>
408.92

> <EXACT_MASS>
407.9681475

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.191275100556595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.206338529999999

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.233953140202436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3205174094454324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6426618306823179

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
93.51320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium clorazepic acid anion hydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000953

> <NAME>
Clorazepate dipotassium

> <DRUG_DRUGBANK_ID>
DB00628

> <DRUG_NAME>
Clorazepic acid

> <CAS_NUMBER>
57109-90-7

> <UNII>
63FN7G03XY

$$$$