Mrv0541 02231218062D          

 15 15  0  0  1  0            999 V2000
    2.6896   -3.0314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  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  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05057

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CSCC(=O)NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
QGFORSXNKQLDNO-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4S2

> <MOLECULAR_WEIGHT>
249.307

> <EXACT_MASS>
249.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993963210598037

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915041925607927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.6512682253333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200919599206681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7855771119455794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.721009158261745

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
57.91530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05057

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Erdosteine

> <SYNONYMS>
Erdosteine

$$$$