6419721
  -OEChem-10051720113D

 14 13  0     1  0  0  0  0  0999 V2000
    2.0966    0.7562    0.8820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.5493   -0.2844 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.2915    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.8601    0.1623 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.5705   -0.5818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4675    0.1040   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.3127   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -0.8818   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.5920   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.9475   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.6973    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.4561   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -2.3991    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.4289    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
XUJNEKJLAYXESH-UWTATZPHSA-N

> <FORMULA>
C3H7NO2S

> <MOLECULAR_WEIGHT>
121.15

> <EXACT_MASS>
121.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.401989924934824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L cysteine

> <JCHEM_VEBER_RULE>
0

$$$$