659
  Mrv0541 02231214522D          

 11 10  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2615    0.0000 C   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  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00659

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <INCHI_KEY>
AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <FORMULA>
C5H11NO4S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999942075737

> <JCHEM_AVERAGE_POLARIZABILITY>
17.16578280720971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamidopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.7504018429068506

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.12379824950113

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8769424094488159

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5260984393950587

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
38.9143

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00659

> <SECONDARY_ACCESSION_NUMBERS>
APRD00661

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acamprosate

> <SYNONYMS>
3-Acetamido-1-propanesulfonic acid; Acamprosate; Acamprosato; Acamprosatum; N-acetyl homotaurine; N-Acetylhomotaurine

> <PRODUCTS>
Acamprosate Calcium; Campral

> <INTERNATIONAL_BRANDS>
Regtect

> <SALTS>
Acamprosate calcium

$$$$