45040447
  Mrv2104 01102319042D          

 21 20  0  0  1  0            999 V2000
    0.7875   -3.2159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.0841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    2.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    3.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002864

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C(CSC(=S)N([H])CCCCS(C)=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)

> <INCHI_KEY>
PUPMSTCTVNEOCX-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3S3

> <MOLECULAR_WEIGHT>
298.43

> <EXACT_MASS>
298.04795597

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.47488142596433414

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2575397714801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.0168012616448

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.370854478191075

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.390340710440309

> <JCHEM_PKA_STRONGEST_BASIC>
8.47097607424785

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
77.49430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$