Mrv0541 02231219462D          

 10  9  0  0  0  0            999 V2000
   17.3552  -15.5970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -14.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677  -16.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -14.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023202

> <DATABASE_NAME>
foodb

> <SMILES>
NC(N)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

> <INCHI_KEY>
JKLRIMRKZBSSED-UHFFFAOYSA-N

> <FORMULA>
C3H9N3O3S

> <MOLECULAR_WEIGHT>
167.187

> <EXACT_MASS>
167.036461859

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.964769025053343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.3847301697798278

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2187804644980842

> <JCHEM_PKA_STRONGEST_BASIC>
11.766340779660142

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
35.0269

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(diaminomethylidene)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023202

> <GENERIC_NAME>
Taurocyamine

$$$$