Mrv2104 03092213472D          

 20 19  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
    3.2151   -1.0312    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
   -1.0717   -0.2062    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
   -1.7861   -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
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  2  0  0  0  0
  8 20  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002319

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)/t8-,19?/m0/s1

> <INCHI_KEY>
RBVJIAJZFANPKT-LQABBHMDSA-N

> <FORMULA>
C10H18N2O4S3

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.04287059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8361077338004657

> <JCHEM_AVERAGE_POLARIZABILITY>
33.143931508679415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-1.3361402576951487

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.708388412311514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37428915033789

> <JCHEM_PKA_STRONGEST_BASIC>
4.426644345652329

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
81.47300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$