Mrv0541 08221314182D          

 28 29  0  0  0  0            999 V2000
   -4.3230   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.1023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    2.0789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000543

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O.ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H

> <INCHI_KEY>
PUGVROXLRUQCAF-UHFFFAOYSA-N

> <FORMULA>
C21H24Cl2FN3O

> <MOLECULAR_WEIGHT>
424.339

> <EXACT_MASS>
423.128046024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9809041734464353

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19686896459025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one hydrochloride

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
107.54459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000543

> <NAME>
Flurazepam hydrochloride

> <DRUG_DRUGBANK_ID>
DB00690

> <DRUG_NAME>
Flurazepam

> <CAS_NUMBER>
36105-20-1

> <UNII>
7C4JH842IJ

$$$$