Mrv1652304062013072D          

 15 14  0  0  0  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  4  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  5  9  1  6  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
  5 15  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096145

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
MXRPNYMMDLFYDL-YFKPBYRVSA-N

> <FORMULA>
C7H12N2O4S

> <MOLECULAR_WEIGHT>
220.246

> <EXACT_MASS>
220.051777572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14874220037658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5639569872305751

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.73731191944839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.015367183234477

> <JCHEM_PKA_STRONGEST_BASIC>
4.907330948278605

> <JCHEM_POLAR_SURFACE_AREA>
102.48

> <JCHEM_REFRACTIVITY>
51.752

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMCC

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096145

> <GENERIC_NAME>
N-Acetyl-S-(N-methylcarbamoyl)cysteine

$$$$