M25
  Mrv0541 02241213542D          

 16 16  0  0  0  0            999 V2000
   -1.3253   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.8710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08155

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)

> <INCHI_KEY>
IIMGUEXQORZTID-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O3S

> <MOLECULAR_WEIGHT>
242.295

> <EXACT_MASS>
242.072513014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005969564590641857

> <JCHEM_AVERAGE_POLARIZABILITY>
24.644098957436928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-sulfamoylphenyl)ethyl]acetamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.18744717033333338

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.945941254747945

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22380429205361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688188932341869

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
60.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

$$$$