Mrv0541 09071422402D          

 24 26  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -3.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13837

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2

> <INCHI_KEY>
VOJLELRQLPENHL-UHFFFAOYSA-N

> <FORMULA>
C17H14ClFN2O3

> <MOLECULAR_WEIGHT>
348.756

> <EXACT_MASS>
348.067698236

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021135286934936354

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10093587161379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.239946804666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.559732562302433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.674903881208058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3449340892348416

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
87.519

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Doxefazepam

> <SYNONYMS>
Doxefazepam; Doxefazepamum

$$$$