3998
  -OEChem-10051721593D

 22 22  0     0  0  0  0  0  0999 V2000
    2.5102   -0.0004   -0.2001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.2609   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.2586   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.0008    1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.0010   -0.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.0002   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.0006    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.2082    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -1.2076    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.2085    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.2075    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.0006    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    2.1605    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -2.1602    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.1564    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.1554    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.8725    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    0.8749    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.8599    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.8619    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.8186   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    0.8155   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

> <INCHI_KEY>
TYMRLRRVMHJFTF-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.232

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9904486529181249

> <JCHEM_AVERAGE_POLARIZABILITY>
18.238978012741548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5174302431445267

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249408572924686

> <JCHEM_PKA_STRONGEST_BASIC>
9.04448489293488

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
46.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$