738
  Mrv0541 02241213172D          

 21 23  0  0  0  0            999 V2000
   -1.9785   -1.5652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -0.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.5182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 15 11  1  0  0  0  0
 16 21  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07217

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC=C1C(=O)NC1=C(C#N)C2=C(CCCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

> <INCHI_KEY>
YVYPYORTKAIUGJ-UHFFFAOYSA-N

> <FORMULA>
C16H13FN2OS

> <MOLECULAR_WEIGHT>
300.351

> <EXACT_MASS>
300.073261943

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0770536888772364e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.797238207708382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.595060297

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.967761736170464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.958594603752041

> <JCHEM_POLAR_SURFACE_AREA>
52.89

> <JCHEM_REFRACTIVITY>
81.2155

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

$$$$