Mrv1652304032018432D          

 15 14  0  0  0  0            999 V2000
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  4  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062229

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CS)C(O)=NC(CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)

> <INCHI_KEY>
AYKQJQVWUYEZNU-UHFFFAOYSA-N

> <FORMULA>
C7H13N3O4S

> <MOLECULAR_WEIGHT>
235.261

> <EXACT_MASS>
235.062676609

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.828224911695585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-6.046780303458066

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.219901745822003

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5519080704092678

> <JCHEM_PKA_STRONGEST_BASIC>
12.883948187701293

> <JCHEM_POLAR_SURFACE_AREA>
139.99

> <JCHEM_REFRACTIVITY>
64.83690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062229

> <GENERIC_NAME>
Cysteinyl-Asparagine

$$$$