Mrv1652306141700212D          

 28 31  0  0  0  0            999 V2000
    5.9723   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -4.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936   -3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -4.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -4.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782   -3.2189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498   -2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2928   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204   -1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5703   -2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8053   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7404    0.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787   -0.3378    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11645

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC=C1C1=CC=C(SC2=CC=CC(=C2)C2(CCOCC2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)

> <INCHI_KEY>
DVNQWYLVSNPCJZ-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O2S

> <MOLECULAR_WEIGHT>
393.51

> <EXACT_MASS>
393.151098167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.665608280110476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[4-(1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}phenyl)oxane-4-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.2643717480000003

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.930485830209047

> <JCHEM_PKA_STRONGEST_BASIC>
2.4502075696859755

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
124.41379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl}phenyl)oxane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11645

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-4191834

$$$$