1423
  Mrv0541 02231215292D          

 17 17  0  0  1  0            999 V2000
    3.9410    0.7486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.3256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -2.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -1.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01423

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4S2/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)

> <INCHI_KEY>
JNYSEDHQJCOWQU-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4S2

> <MOLECULAR_WEIGHT>
273.329

> <EXACT_MASS>
273.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996349569694833

> <JCHEM_AVERAGE_POLARIZABILITY>
25.979941249644828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.274364078

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.635522438272407

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5625301696580047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.632894759468868

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
64.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Stepronin

> <SYNONYMS>
Stepronin; Stepronine; Stepronino; Steproninum; Tiofacic

> <SALTS>
Stepronin sodium

$$$$