123648
  -OEChem-10051720023D

 18 18  0     0  0  0  0  0  0999 V2000
    4.0543   -0.5771    0.0050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.0082   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -2.0655    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    2.4594   -0.0112 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5826    0.3763    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    1.2270    0.0070 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.5819    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    0.7785    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -0.9957    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.7250   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -0.0493    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.3111   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.5997    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -2.0585    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    2.7938   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    2.0664   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.6414   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.6914   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB02763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

> <INCHI_KEY>
GANZODCWZFAEGN-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4S

> <MOLECULAR_WEIGHT>
199.184

> <EXACT_MASS>
198.993928343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9789697070529024

> <JCHEM_AVERAGE_POLARIZABILITY>
17.422569095886878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitro-5-sulfanylbenzoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6640200929999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.3321000038447774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0318989436133952

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
47.644500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$