656604
  -OEChem-12281912493D

 26 25  0     1  0  0  0  0  0999 V2000
   -2.4146   -1.8843    0.5776 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.9588    1.4079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.6745   -1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -1.7353    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.9578   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.0465    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.0817    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.1743   -0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1413    0.2256   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2510   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.6997    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    1.5991   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.8776   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0332   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -0.4083    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.3203   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -0.2913   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    0.0148   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.7768    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    0.5278    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.4406    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3317   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.7693   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.9115    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.7492    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -2.4094    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VUAFHZCUKUDDBC-BYPYZUCNSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(S)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
VUAFHZCUKUDDBC-BYPYZUCNSA-N

> <FORMULA>
C7H13NO3S2

> <MOLECULAR_WEIGHT>
223.31

> <EXACT_MASS>
223.033685631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0064914910714544

> <JCHEM_AVERAGE_POLARIZABILITY>
22.090149058294347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(2-methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid

> <JCHEM_LOGP>
0.5167828073333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.182784791115184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9650802244220045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.755330797192221

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.70380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$