1594
  Mrv0541 02231215352D          

 25 27  0  0  1  0            999 V2000
    4.6690   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.4841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01594

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

> <INCHI_KEY>
XAXMYHMKTCNRRZ-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3O2

> <MOLECULAR_WEIGHT>
357.766

> <EXACT_MASS>
357.068032587

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002112002771821918

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12630697974269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7029937280000005

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67521311333259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.487124541369928

> <JCHEM_POLAR_SURFACE_AREA>
76.69

> <JCHEM_REFRACTIVITY>
90.99000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cinolazepam

> <SYNONYMS>
1-(2-cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile; 7-chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile; Cinolazepam; Cinolazepamum

> <INTERNATIONAL_BRANDS>
Gerodorm

$$$$