690
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    5.2302   -2.7288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    0.3999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2860

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O/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

> <INCHI_KEY>
SAADBVWGJQAEFS-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O

> <MOLECULAR_WEIGHT>
387.878

> <EXACT_MASS>
387.151368285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.220640768421966

> <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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
107.54460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2860

> <NAME>
Flurazepam

> <CAS>
17617-23-1

> <SYNONYMS>
Dalmadorm; Dalmadorm medium; Dalmane; Felison; Flunox; Flurazepam HCL; Flurazepamum; Insumin; Sompan; Valdorm

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$