4165
  -OEChem-10061700183D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.3474   -1.2588   -0.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.7518    0.1341 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -2.1590   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.7532    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.2003    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.0616    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.9593   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.2165   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.1041    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    1.9091   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.1821   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.2075   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.7806    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.9911   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.0177    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    1.4031   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.2901   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.7599   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.0655   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.9337    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    1.6844    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.8477    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.1737   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -1.8637    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    3.0745   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    2.3489    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    1.9968   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    3.3180   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.3694   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.9146   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1S(N)(=O)=O)S(=O)(=O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)

> <INCHI_KEY>
FNQQBFNIYODEMB-UHFFFAOYSA-N

> <FORMULA>
C10H13NO4S2

> <MOLECULAR_WEIGHT>
275.34

> <EXACT_MASS>
275.028600251

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.3436636229402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶-benzothiopyran-7-sulfonamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.5696529063333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962723299906079

> <JCHEM_POLAR_SURFACE_AREA>
94.30000000000001

> <JCHEM_REFRACTIVITY>
65.08830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arresten

> <JCHEM_VEBER_RULE>
0

$$$$