2D9
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
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   -2.5772    3.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    3.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -3.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.2676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06957

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(CN2CCN(CC2)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

> <INCHI_KEY>
BDFJIEMVNDLSTB-UHFFFAOYSA-N

> <FORMULA>
C21H23ClN4O4S

> <MOLECULAR_WEIGHT>
462.95

> <EXACT_MASS>
462.112853641

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12755669134103412

> <JCHEM_AVERAGE_POLARIZABILITY>
46.785996980208814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.2093551013014965

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.416102225098667

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0179488878974

> <JCHEM_PKA_STRONGEST_BASIC>
6.455817168996686

> <JCHEM_POLAR_SURFACE_AREA>
109.76000000000002

> <JCHEM_REFRACTIVITY>
122.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

$$$$