Mrv1909 01032022342D          

 10  9  0  0  0  0            999 V2000
   -2.1420   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.0334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06823

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(S)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)

> <INCHI_KEY>
YTGJWQPHMWSCST-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.19

> <EXACT_MASS>
163.030314328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037378848135123

> <JCHEM_AVERAGE_POLARIZABILITY>
15.307082482612708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-sulfanylpropanamido)acetic acid

> <JCHEM_LOGP>
-0.5332992903333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.34778337094707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.86468456685411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159857268852209

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
37.770300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06823

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tiopronin

> <SYNONYMS>
Tiopronin; Tiopronine; Tiopronino; Tioproninum

> <PRODUCTS>
Thiola; Thiola EC; Tiopronin

> <INTERNATIONAL_BRANDS>
Acadione; Capen; Captimer ; Epatiol; Kai Na; Mucosyt; Sutilan; Thiola; Vincol

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