1792
  -OEChem-10051721013D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.1662   -0.1770   -0.0707 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -0.8429    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.9248   -0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.2433   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.1366    0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.3472   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.2834   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -0.4433    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.5074   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    1.7500   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -1.6861   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.8358   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    1.8999   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -2.4560   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    2.5201   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.4390   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    0.4427    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    2.2776    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.2450   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -2.4484    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.5378   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -3.5402   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.6042   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.2861   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.4222   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.6940   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497   -0.4736    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    0.9163    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    1.1298    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.2139    2.1645 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  9  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  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>
DB07376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

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

> <INCHI_KEY>
BBEQQKBWUHCIOU-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>
-0.9923266254402758

> <JCHEM_AVERAGE_POLARIZABILITY>
25.423381442880334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2067918043271193

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8504339091249988

> <JCHEM_PKA_STRONGEST_BASIC>
4.88833186412446

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$