AES
  Mrv0541 02241213222D          

 13 13  0  0  0  0            999 V2000
    1.3137   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -2.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -3.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07347

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Aminoethyl)Benzenesulfonyl Fluoride

$$$$