5342
  -OEChem-10051719303D

 49 52  0     1  0  0  0  0  0999 V2000
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   -1.0811   -3.1918   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0967    3.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -1.2507    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.9025    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    0.1087    1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.8970    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.2330    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.1140    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.4428    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.3347    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.8354   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5003    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.7816   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.4416    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.1760   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.9258   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5339   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -1.7165   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.8008    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.2409   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    3.2851   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -0.7054   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    4.2225    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.7462   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -0.8977   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    1.6766   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.0329   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.3200   -2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.5101    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.2844    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -2.1211    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.2781    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4689   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.5578   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    2.1762    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    0.8872    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.2400   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.4467   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.5322    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    1.0173   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    3.6130   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101   -0.6557   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    5.2806   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.0492    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8967   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    2.6794   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.2445   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    2.0447   -3.3183 H   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
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  6 13  1  0  0  0  0
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  8 31  1  0  0  0  0
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 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MBGGBVCUIVRRBF-UHFFFAOYSA-N/SDF?record_type=3d

> <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>
MBGGBVCUIVRRBF-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O3S

> <MOLECULAR_WEIGHT>
404.482

> <EXACT_MASS>
404.119463206

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992781150639326

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10328886538434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.863817426061848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.859604605259967

> <JCHEM_PKA_STRONGEST_BASIC>
-8.159786294831603

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$