Mrv1652304062013252D          

 15 14  0  0  0  0            999 V2000
 2506.6750 2505.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2505.9581 2505.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2433 2505.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5285 2505.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.8137 2505.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0988 2505.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3840 2505.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0988 2506.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5285 2506.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2433 2504.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2505.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.1047 2505.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2506.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2506.6750 2504.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2504.0061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063792

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

> <INCHI_KEY>
TWXZVVXRRRRSLT-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O4S

> <MOLECULAR_WEIGHT>
235.26

> <EXACT_MASS>
235.062677085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.940565693724473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.7798985198729165

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.049972093768316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.441200481297454

> <JCHEM_PKA_STRONGEST_BASIC>
7.3458742126431575

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
53.378600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063792

> <GENERIC_NAME>
Asparaginylcysteine

$$$$