23656876
  -OEChem-02051918093D

 45 46  0     0  0  0  0  0  0999 V2000
   -1.9541    1.4261    1.4625 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313    1.8794    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.7452    2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.4542   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -1.8985    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.1655    0.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.3400    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.2589    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    3.2185   -2.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    2.0369    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -3.2844   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.8510   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    0.3867    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -0.9895    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -4.6456    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -3.3835   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.3557   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    2.7139   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.3347   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -1.1027   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.3371    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -1.1508    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.4309    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    3.0256   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.8680   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.9186   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.2924    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -2.6732    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.7909    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.0561    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -5.3606   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -4.5683    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -3.7265   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -4.0835   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.4083   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    2.2652   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    2.8891   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.3247   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.8946    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.4594    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    3.4433   -3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.5511   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -2.9413   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -1.7113   -2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.8100    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  8 14  1  0  0  0  0
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  9 18  2  0  0  0  0
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 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=C(O)C(C)=C2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)

> <INCHI_KEY>
BJCCDWZGWOVSPR-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.42

> <EXACT_MASS>
364.120526314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07106153106435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({4-[(4-hydroxy-3-methylphenyl)amino]pyridin-3-yl}sulfonyl)-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.559536134148615

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.801126811425517

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.922680442654079

> <JCHEM_PKA_STRONGEST_BASIC>
4.20404613577673

> <JCHEM_POLAR_SURFACE_AREA>
120.42

> <JCHEM_REFRACTIVITY>
93.874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylphenyl)amino]pyridin-3-ylsulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$