Mrv2104 06072104342D          

 17 16  0  0  1  0            999 V2000
    4.5084    0.2557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5084   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001854

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1

> <INCHI_KEY>
NCVHUCCOTCVUCB-MSZQBOFLSA-N

> <FORMULA>
C9H15NO5S

> <MOLECULAR_WEIGHT>
249.28

> <EXACT_MASS>
249.067093761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9978712292543557

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25560615098232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.17009917366666694

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3817120219698875

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5747009760631343

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963921913893667

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
57.72610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$