Mrv0541 02231219462D          

  8  7  0  0  1  0            999 V2000
   18.2784  -16.2288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2784  -17.0539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4219  -14.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7074  -13.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2784  -14.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9929  -14.9913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9929  -15.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7074  -14.5788    0.0000 C   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
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003585

> <DATABASE_NAME>
bmdb

> <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-/m1/s1

> <INCHI_KEY>
XBKONSCREBSMCS-UWTATZPHSA-N

> <FORMULA>
C3H7NO2S2

> <MOLECULAR_WEIGHT>
153.223

> <EXACT_MASS>
152.991819853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.191994109615772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4268166982934516

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
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>
63.31999999999999

> <JCHEM_REFRACTIVITY>
33.9917

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-disulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003585

> <GENERIC_NAME>
Thiocysteine

> <SYNONYMS>
3-(thiosulfeno)-Alanine

$$$$