
  Mrv0541 02231219542D          

 16 15  0  0  1  0            999 V2000
   -2.8157    0.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8995    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000654

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

> <INCHI_KEY>
WGXUDTHMEITUBO-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O6S

> <MOLECULAR_WEIGHT>
254.261

> <EXACT_MASS>
254.05725688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.236422345381698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.616801198005179

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5895014283267166

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.268893735412334

> <JCHEM_PKA_STRONGEST_BASIC>
9.312083141824443

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
52.6929

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
