U1K
  Mrv0541 02231217552D          

 17 17  0  0  0  0            999 V2000
    1.4699    2.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.6008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3423    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.8489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9477    1.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  1  0  0  0
  4 17  1  1  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2  11  -1  16   1
M  END
> <DATABASE_ID>
DB04798

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
FHWOAQCPEFTDOQ-LURJTMIESA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.311

> <EXACT_MASS>
244.088163078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.010713027396318

> <JCHEM_AVERAGE_POLARIZABILITY>
24.633452613784407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.2529898759638415

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.464049429310158

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2894064167550936

> <JCHEM_PKA_STRONGEST_BASIC>
7.430036997518588

> <JCHEM_POLAR_SURFACE_AREA>
100.89

> <JCHEM_REFRACTIVITY>
83.6448

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIO-ATPA

$$$$