Mrv1652301121721402D          

  9  7  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <DATABASE_ID>
DBSALT002023

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NCCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1

> <INCHI_KEY>
KMGJRCNLDZGSFX-UHFFFAOYSA-M

> <FORMULA>
C3H8NNaO3S

> <MOLECULAR_WEIGHT>
161.15

> <EXACT_MASS>
161.01225858

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.513951519297594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-aminopropane-1-sulfonate

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-2.554727512619611

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9934413882302815

> <JCHEM_PKA_STRONGEST_BASIC>
10.190124695691999

> <JCHEM_POLAR_SURFACE_AREA>
83.22

> <JCHEM_REFRACTIVITY>
28.348800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-aminopropanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002023

> <NAME>
Tramiprosate sodium

> <DRUG_DRUGBANK_ID>
DB06527

> <DRUG_NAME>
Tramiprosate

> <CAS_NUMBER>
14650-46-5

> <UNII>
8MH9189W53

$$$$