Mrv1652302241718332D          

 18 17  0  0  0  0            999 V2000
    7.0832   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -5.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -4.3205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -4.7330    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   9  -1  18   1
M  END
> <DATABASE_ID>
DBSALT002347

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(SC(=O)C1=CC=CS1)C(=O)NCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4S2.Na/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7;/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13);/q;+1/p-1

> <INCHI_KEY>
LAKRODSFPQQVBB-UHFFFAOYSA-M

> <FORMULA>
C10H10NNaO4S2

> <MOLECULAR_WEIGHT>
295.3

> <EXACT_MASS>
294.99489443

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.305968364585386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.274364078

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.635522438272407

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5625301696580025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.63289475946887

> <JCHEM_POLAR_SURFACE_AREA>
86.30000000000001

> <JCHEM_REFRACTIVITY>
75.63560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [2-(thiophene-2-carbonylsulfanyl)propanamido]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002347

> <NAME>
Stepronin sodium

> <DRUG_DRUGBANK_ID>
DB01423

> <DRUG_NAME>
Stepronin

> <CAS_NUMBER>
78126-10-0

> <UNII>
FR96Q1BI9E

$$$$