1701
  -OEChem-10051721003D

 23 23  0     0  0  0  0  0  0999 V2000
    2.9314   -0.0031    0.2497 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.0001   -1.1788 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.2660    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -1.2761    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -0.0179    0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.0058   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.0088   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.0061    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.2123   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.2038   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.0003   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    1.2092   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -1.2069   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    0.8843   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.8641   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    0.8939    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.8660    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    2.1612   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -2.1504   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    2.1611   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.1609   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954   -0.8396   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.7868   -0.1018 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 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC1=CC=C(C=C1)S(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2

> <INCHI_KEY>
MGSKVZWGBWPBTF-UHFFFAOYSA-N

> <FORMULA>
C8H10FNO2S

> <MOLECULAR_WEIGHT>
203.234

> <EXACT_MASS>
203.041627464

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976193168982208

> <JCHEM_AVERAGE_POLARIZABILITY>
19.277608549869335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1-sulfonyl fluoride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.0463892376666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622263260482368

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
48.845600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$