Mrv0541 07091309082D          

 28 31  0  0  0  0            999 V2000
   -0.1634    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    4.1765    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
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00218

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)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>
PLGXGMUJUXKCDD-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O2S

> <MOLECULAR_WEIGHT>
388.482

> <EXACT_MASS>
388.124548584

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987791720927778

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19482640116273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.826243877666667

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.087184971102502

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
112.08979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00218

> <NAME>
Sulfinpyrazone sulfide

> <UNII>
BH57G6G6BN

$$$$