Mrv0541 07091309082D          

 30 33  0  0  0  0            999 V2000
    1.1588    4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    6.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    3.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    4.7721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00219

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)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>
DQUYGWDNTAETLI-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O4S

> <MOLECULAR_WEIGHT>
420.481

> <EXACT_MASS>
420.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999684297281516

> <JCHEM_AVERAGE_POLARIZABILITY>
43.53317697124869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.2943024636666673

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.082495922499584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5005519756902763

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
113.20229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00219

> <NAME>
Sulfinpyrazone sulfone

> <UNII>
5M9FOG2KDI

$$$$