Mrv2104 06072104342D          

 20 19  0  0  0  0            999 V2000
   -4.1962    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    1.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -3.9982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.0150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -4.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  4  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001901

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)

> <INCHI_KEY>
IIHBKTCHILXGOT-UHFFFAOYNA-N

> <FORMULA>
C11H20N2O4S3

> <MOLECULAR_WEIGHT>
340.47

> <EXACT_MASS>
340.058520654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2397819402450416

> <JCHEM_AVERAGE_POLARIZABILITY>
35.442808260830525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.940584032

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4990527114702035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.966462346475057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.996746037279895

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
86.9381

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$