446854
  -OEChem-10051719523D

 24 24  0     0  0  0  0  0  0999 V2000
    3.5320    0.2213   -0.0227 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.9734    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.0354    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.8105   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.8438    0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.0224    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.7935    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.3834    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.9959    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -1.2829   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    1.4593   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -0.8196   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.5516   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.6371    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.6995   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -1.4299   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.4376    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.8479    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.7386    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -2.3554   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    2.5268    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762   -1.5261   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.9123   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -1.3980    1.0203 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  7  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

> <INCHI_KEY>
IAVHKMVGTPXJIC-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3S

> <MOLECULAR_WEIGHT>
201.243

> <EXACT_MASS>
201.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954758774026966

> <JCHEM_AVERAGE_POLARIZABILITY>
19.829025137373776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.06766375490065939

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0952905889190196

> <JCHEM_PKA_STRONGEST_BASIC>
4.657505179274744

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.938100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$