HII
  Mrv0541 02231216382D          

 12 12  0  0  0  0            999 V2000
    0.8033   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5021   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.2912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03024

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC1=CSC(N)=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1

> <INCHI_KEY>
KFMAJVLZSDMFBV-YFKPBYRVSA-N

> <FORMULA>
C7H10N2OS

> <MOLECULAR_WEIGHT>
170.232

> <EXACT_MASS>
170.051383642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004871758972882122

> <JCHEM_AVERAGE_POLARIZABILITY>
17.439776056239538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.8279655893333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.614869444545658

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.662475375790304

> <JCHEM_PKA_STRONGEST_BASIC>
4.689806763987418

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
44.574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03024

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methyl-3-(2-Aminothiazolo)Propanal

$$$$