Mrv2104 03172209102D          

 17 16  0  0  1  0            999 V2000
    2.8578   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
 10  4  1  4  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
  7 11  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
  7 17  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002397

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@](CSC(S)=NCC=C)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
DJFUZUUKZXAXBZ-ZETCQYMHSA-N

> <FORMULA>
C9H14N2O3S2

> <MOLECULAR_WEIGHT>
262.34

> <EXACT_MASS>
262.044584667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8130164350903287

> <JCHEM_AVERAGE_POLARIZABILITY>
26.329243832581046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2001931679300144

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.735463828111968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.478116886840123

> <JCHEM_PKA_STRONGEST_BASIC>
4.197951428734961

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
67.0417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$