1138
  Mrv0541 02231215162D          

 29 32  0  0  1  0            999 V2000
    2.4705    1.7861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -1.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01138

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

> <INCHI_KEY>
InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.15075304404465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
404.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.1874085596666673

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
404.482

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.363817426055114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4136141519969105

> <JCHEM_PKA_STRONGEST_BASIC>
-6.722072173688344

> <JCHEM_POLAR_SURFACE_AREA>
57.690000000000005

> <JCHEM_REFRACTIVITY>
113.61550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfinpyrazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01138

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfinpyrazone

> <SYNONYMS>
Sulfoxyphenylpyrazolidine

> <BRANDS>
Anturane

$$$$