4474224
  -OEChem-10051721073D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.6161    0.2495    0.0795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    0.2759   -1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.9952    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    1.5291    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.1138   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.0355    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.1560    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.0473   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -1.0729    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.1670    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    1.2749    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.3952    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.2871   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    1.3387    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -2.4588   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.7141   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.7141    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.9894    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    2.2154    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -3.3241    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3520   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    2.3151    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -3.4237   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.1929   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.9594   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    2.4751   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    1.1255    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    1.7666    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    2.7354    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.5203   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  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>
DB07684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)

> <INCHI_KEY>
VENHBDIMAAXWKI-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3S

> <MOLECULAR_WEIGHT>
251.302

> <EXACT_MASS>
251.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929752411499789

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658247321166918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2069373228181637

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403948049937557

> <JCHEM_PKA_STRONGEST_BASIC>
4.849693112656879

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$