Mrv1909 07182219032D          

 24 26  0  0  0  0            999 V2000
   -2.3009    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.9303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  9 19  1  0  0  0  0
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 11 13  1  0  0  0  0
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 12 16  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16835

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC2=C(SC(NC(=O)C3=NNC=C3)=C2C(N)=O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)

> <INCHI_KEY>
GHTGYZMBQPXTCQ-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O3S

> <MOLECULAR_WEIGHT>
348.42

> <EXACT_MASS>
348.125611694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7576155105731506

> <JCHEM_AVERAGE_POLARIZABILITY>
36.561036676112764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H,5H,7H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.6446512069999994

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.80458878463025

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.66932942862057

> <JCHEM_PKA_STRONGEST_BASIC>
0.3601114381437013

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
93.02580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16835

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GLPG-1837

$$$$