5288557
  -OEChem-10051720073D

 21 21  0     1  0  0  0  0  0999 V2000
    2.8706    1.0385    0.5531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.4661   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.6480   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.4723   -0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.1917    0.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8776    0.6001   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    0.5343   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.2505    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.4077   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    1.5634    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -0.4988   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.8542    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.6205   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.0397   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -1.9501    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -1.3836    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.5384    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    1.4450   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.5645    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -2.3947   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3156    0.1968 H   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  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KFMAJVLZSDMFBV-YFKPBYRVSA-N/SDF?record_type=3d

> <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

$$$$