45266695
  -OEChem-10051720023D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.7442    0.0813    0.7744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    0.3825    0.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.1735    0.6677 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0557    1.6959   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.9074    0.1658 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.6214   -0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8857   -0.3346   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.5301   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.8517   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.5085   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.2035   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -2.1975    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -2.6738   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -1.8164    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -0.8834    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB02761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
XBKONSCREBSMCS-REOHCLBHSA-N

> <FORMULA>
C3H7NO2S2

> <MOLECULAR_WEIGHT>
153.223

> <EXACT_MASS>
152.991819853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015880029118733985

> <JCHEM_AVERAGE_POLARIZABILITY>
14.303144702994231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-disulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4268166982934516

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.604394519018404

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0417635608407756

> <JCHEM_PKA_STRONGEST_BASIC>
8.901312913994765

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
33.9917

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$