TZB
  Mrv0541 02231216342D          

 13 13  0  0  0  0            999 V2000
    0.0309   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.1040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2454    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02940

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1

> <INCHI_KEY>
FDEYZMSECWCRCN-DWFCDSDJSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.231

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975055869635817

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39915359832837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.23480359761853073

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5971007462854345

> <JCHEM_PKA_STRONGEST_BASIC>
4.234682430923701

> <JCHEM_POLAR_SURFACE_AREA>
75.68

> <JCHEM_REFRACTIVITY>
48.67250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02940

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid

$$$$