66551435
  Mrv2104 04132315573D          

 42 41  0  0  1  0            999 V2000
   -1.7880    1.3647    0.0771 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.7594   -1.3518    0.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -2.3316    0.2418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.3952    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    0.9330    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.2698   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2162   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -1.1547   -0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.0074    1.8268 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6888    0.2726    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.7876   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4650    0.0102   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0812   -1.1973   -0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0259    0.4250   -0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1374   -0.2780    1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5151   -0.7686    0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1044   -1.6174   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.3763    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.5940    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.8239   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3674    0.7984   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8433   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.0232    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.0692   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.2487   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.7577   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.9693   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.3990   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.1934    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.5720    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.7420   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.4499    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.1169    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.1590    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2671    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    1.5079    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.2996    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -0.4045    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.2100    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.7396   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.3501   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.2648   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002865

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC(=S)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)/t8-,21+/m0/s1

> <INCHI_KEY>
XXNFGCPBPYXDGU-HXNGOWOSSA-N

> <FORMULA>
C11H21N3O4S3

> <MOLECULAR_WEIGHT>
355.49

> <EXACT_MASS>
355.06941969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.72976551964409

> <JCHEM_AVERAGE_POLARIZABILITY>
20.875595272552307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-amino-3-[({4-[(R)-methanesulfinyl]butyl}carbamothioyl)sulfanyl]propanamido]acetic acid

> <JCHEM_LOGP>
-4.127324902059998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.722046250723571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.523825839731422

> <JCHEM_PKA_STRONGEST_BASIC>
7.027360091697092

> <JCHEM_POLAR_SURFACE_AREA>
121.52

> <JCHEM_REFRACTIVITY>
90.2978

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-amino-3-[({4-[(R)-methanesulfinyl]butyl}carbamothioyl)sulfanyl]propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$