6793
  -OEChem-10051720573D

 24 25  0     0  0  0  0  0  0999 V2000
    2.6100    0.3702   -0.0775 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    1.0557    1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -0.6366   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.4271   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -0.5652    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    0.2096   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.5396    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.4663   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.1359    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    1.6124   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.9425    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.8607   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.5975   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.5303    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    2.2671   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.2577   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -2.5711    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.4113   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -3.6831    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    2.0558    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    3.3527   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -1.5725    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -0.0400    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.4271    2.1568 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  8  1  0  0  0  0
  2 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  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 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)

> <INCHI_KEY>
DQNAQOYOSRJXFZ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.248

> <EXACT_MASS>
223.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995860717943567

> <JCHEM_AVERAGE_POLARIZABILITY>
21.264032881379713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
1.0918306594616727

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9353927040576382

> <JCHEM_PKA_STRONGEST_BASIC>
3.6171063413557425

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.831100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$