Mrv2104 03112214522D          

 19 18  0  0  1  0            999 V2000
   -3.9295    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  4  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11  4  1  4  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
  8 12  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
  8 19  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002339

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
YFSVKZLSYUUTEW-QMMMGPOBSA-N

> <FORMULA>
C10H18N2O3S3

> <MOLECULAR_WEIGHT>
310.45

> <EXACT_MASS>
310.04795597

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7905053425214407

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67825703810081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.9649677456009403

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.762074552174832

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627418178576798

> <JCHEM_PKA_STRONGEST_BASIC>
4.736021765842465

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
79.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$