6913176
  -OEChem-12022215353D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.3874   -2.2049    0.1361 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.4760   -0.2239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    0.7155   -1.5624 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.1496   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -3.2721   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -2.1956    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.2991    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.7246   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    1.7912   -0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.6837   -0.3216 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9551    0.7308    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    0.8103   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -0.5514    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.9744    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.5205    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.5747    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.6865    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.7145    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.4934    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.7003   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.7009    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -0.0643   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.8474   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.7115   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -0.5977    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -1.4386    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -0.6408    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.8732    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    2.1292    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.9156    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.5521    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    2.6599    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -1.6348   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    2.6421    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -2.0720   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -0.5351    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 35  1  0  0  0  0
  7 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <DATABASE_ID>
DB17298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)[N+](\[O-])=C\C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-

> <INCHI_KEY>
OVTCHWSLKGENKP-GHXNOFRVSA-N

> <FORMULA>
C11H15NO7S2

> <MOLECULAR_WEIGHT>
337.36

> <EXACT_MASS>
337.028994175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.682243031950279

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54648634789814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-tert-butyl[(2,4-disulfophenyl)methylidene]oxidoazanium

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.080781705805079

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9632476945069488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.873912054561945

> <JCHEM_POLAR_SURFACE_AREA>
134.81

> <JCHEM_REFRACTIVITY>
78.10349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-tert-butyl[(2,4-disulfophenyl)methylidene]oxidoazanium

> <JCHEM_VEBER_RULE>
0

$$$$