1549098
  -OEChem-10051719503D

 16 15  0     1  0  0  0  0  0999 V2000
   -1.7190   -0.4001   -0.3156 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.0909   -1.7423    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.5576   -0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.3565   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.8188    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.7147    0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.5793    0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5416    0.9863   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.5200   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    0.2470    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.8081    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.3119   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.0314   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    1.4294    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.4671   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.2648   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](C[S@@](O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
ADVPTQAUNPRNPO-REOHCLBHSA-N

> <FORMULA>
C3H7NO4S

> <MOLECULAR_WEIGHT>
153.157

> <EXACT_MASS>
153.009578407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0081117328656037

> <JCHEM_AVERAGE_POLARIZABILITY>
12.949980949636586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(R)-sulfino]propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.82971344535222

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9941886686000128

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1165371093144163

> <JCHEM_PKA_STRONGEST_BASIC>
9.086747204482425

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
28.9921

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$