Mrv2104 06072104342D          

 22 21  0  0  1  0            999 V2000
    1.1547   -2.7259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -1.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -1.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -1.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8709   -1.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2960   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -4.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
 12  7  1  1  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
 11  8  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001851

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1

> <INCHI_KEY>
FUTHBNRZCFKVQZ-YUMQZZPRSA-N

> <FORMULA>
C11H18N2O5S

> <MOLECULAR_WEIGHT>
290.33

> <EXACT_MASS>
290.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0040237592680865

> <JCHEM_AVERAGE_POLARIZABILITY>
29.078919028633976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-2.735380587722375

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9188321709095133

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7778738380774473

> <JCHEM_PKA_STRONGEST_BASIC>
9.312056198069042

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
70.1743

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
γ-glutamyl-S-allylcysteine

> <JCHEM_VEBER_RULE>
0

$$$$