Mrv1652310211600112D          

 24 25  0  0  0  0            999 V2000
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.1161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    1.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12392

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+

> <INCHI_KEY>
FECGNJPYVFEKOD-VMPITWQZSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.41

> <EXACT_MASS>
349.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51996809448358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}-1H-pyrrol-3-yl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0976245550634998

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.086332590428896

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.572839675923333

> <JCHEM_PKA_STRONGEST_BASIC>
8.239928781281927

> <JCHEM_POLAR_SURFACE_AREA>
91.64

> <JCHEM_REFRACTIVITY>
92.96849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}pyrrol-3-yl)-N-hydroxyprop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12392

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Resminostat

> <SYNONYMS>
Resminostat

$$$$