Mrv1909 11271903292D          

 31 31  0  0  0  0            999 V2000
   -2.1433   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
 11  8  1  1  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 15 10  1  1  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03602

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC=C1)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1

> <INCHI_KEY>
XYJWEQWNNKNSFU-STQMWFEESA-N

> <FORMULA>
C17H23N3O6S

> <MOLECULAR_WEIGHT>
397.446

> <EXACT_MASS>
397.130756173

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.509015343276445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.880050818050463

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.679100392060432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8074125609174443

> <JCHEM_PKA_STRONGEST_BASIC>
9.311596528776086

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
98.42770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03602

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-benzylglutathione

> <SYNONYMS>
S-benzyl-glutathione

$$$$