Mrv1572004191603542D          

 20 19  0  0  1  0            999 V2000
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  1  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM013782

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5S/c1-18-5-4-6(11)9(15)12-7(10(16)17)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
ADHNYKZHPOEULM-BQBZGAKWSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.32

> <EXACT_MASS>
278.093642862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22130869851768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-2.5911108869298642

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.917939230489536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1998511029686414

> <JCHEM_PKA_STRONGEST_BASIC>
9.588712413083648

> <JCHEM_POLAR_SURFACE_AREA>
133.20999999999998

> <JCHEM_REFRACTIVITY>
66.19550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Imidazolium compounds, 4,5-dihydro-1-methyl-2-nortallow alkyl-1-(2-tallow amidoethyl), Me sulfates

> <CAS>
68122-86-1

$$$$