Mrv1652310201622392D          

 24 28  0  0  0  0            999 V2000
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    3.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    3.3650    0.0000 S   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
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11681

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NN(C2CCCC2)C2=C1CCN1C(=NN=C21)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3

> <INCHI_KEY>
DHCOPPHTVOXDKU-UHFFFAOYSA-N

> <FORMULA>
C18H21N5S

> <MOLECULAR_WEIGHT>
339.46

> <EXACT_MASS>
339.15176687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.425728584924364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-cyclopentyl-10-ethyl-5-(thiophen-2-yl)-3,4,6,11,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.519046306999999

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4809878119299094

> <JCHEM_POLAR_SURFACE_AREA>
48.53

> <JCHEM_REFRACTIVITY>
128.9409

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-cyclopentyl-10-ethyl-5-(thiophen-2-yl)-3,4,6,11,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11681

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tofimilast

> <SYNONYMS>
Tofimilast

$$$$