Mrv1909 12281917492D          

 13 12  0  0  0  0            999 V2000
   -1.0110   -1.1887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.0492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7111    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12160

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12160

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bucillamine

> <SYNONYMS>
Bucilamina; Bucillamine; Bucillaminum

$$$$