Biliverdin IX g.mol
  Mrv0541 02231219262D          

  9  8  0  0  0  0            999 V2000
    0.3572    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002238

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1

> <INCHI_KEY>
MHHDKRFQNZZMOE-GSVOUGTGSA-N

> <FORMULA>
C3H9NO3S2

> <MOLECULAR_WEIGHT>
171.238

> <EXACT_MASS>
171.002384539

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.630939125947052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-amino-3-sulfanylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.3817551912654893

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.183731975937906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1591758470420244

> <JCHEM_PKA_STRONGEST_BASIC>
7.656666848690733

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
36.4564

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homocysteine sulfonate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002238

> <GENERIC_NAME>
L-Homocysteine sulfonic acid

> <SYNONYMS>
(S)-3-amino-3-carboxy-1-propanesulfonate L-Homocysteine (ester); L-Homocysteine sulfonate

$$$$