Mrv1909 04102018052D          

 28 30  0  0  0  0            999 V2000
    0.7715    0.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.8012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    3.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.1950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
  2 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
  5 13  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 22 26  1  0  0  0  0
 21 22  1  0  0  0  0
  1 20  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00882

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CCO)CCN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3

> <INCHI_KEY>
IRYBKIZHCXMFFO-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O2

> <MOLECULAR_WEIGHT>
403.88

> <EXACT_MASS>
403.1462829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9374716888928956

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20757604716877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9041389686666657

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593188890805518

> <JCHEM_PKA_STRONGEST_BASIC>
8.175783287383588

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
109.08829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00882

> <NAME>
Hydroxyethylflurazepam

> <CAS_NUMBER>
67263-28-9

$$$$