Mrv0541 05041413152D          

 12 12  0  0  1  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  4  9  1  6  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03724

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

> <INCHI_KEY>
QWDNYLFSFTUIKH-UHNVWZDZSA-N

> <FORMULA>
C6H10N2OS

> <MOLECULAR_WEIGHT>
158.221

> <EXACT_MASS>
158.051383642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7412903194261722

> <JCHEM_AVERAGE_POLARIZABILITY>
15.883101839651028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.23059721533333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544509782732591

> <JCHEM_PKA_STRONGEST_BASIC>
7.45717356875315

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
39.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03724

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

$$$$