8281
  -OEChem-11151811043D

 31 31  0     0  0  0  0  0  0999 V2000
    0.4264   -2.0351    0.0058 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -2.4422   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.9770    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.4699   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -1.3198    0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.6310    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.6486    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.3893    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1536   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.5247    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.7059    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.2485   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.5905   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.0900    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.0278    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    1.6700    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.8765   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -1.0092    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.0421   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -1.4340    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.9118    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.8797   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -0.5584    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    1.0485    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    2.6707    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    1.7370    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    2.9203   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.4620   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    1.9174   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    2.8334    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.2258   -0.7471 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  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
XRVJPLDTMUSSDE-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O3S

> <MOLECULAR_WEIGHT>
254.3

> <EXACT_MASS>
254.072513493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1229712376524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-3-methylbut-2-enamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.1252482106666664

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.408088221327244

> <JCHEM_PKA_STRONGEST_BASIC>
2.1082614612770136

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
67.0854

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadicramide

> <JCHEM_VEBER_RULE>
0

$$$$