Mrv1909 11271903282D          

 32 32  0  0  0  0            999 V2000
   -3.9296   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7 27  1  0  0  0  0
  8 27  2  0  0  0  0
 12  9  1  1  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 16 11  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03597

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC=C1I)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

> <INCHI_KEY>
QFYJAEOZTBVJQM-STQMWFEESA-N

> <FORMULA>
C17H22IN3O6S

> <MOLECULAR_WEIGHT>
523.343

> <EXACT_MASS>
523.027399561

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.406003491518774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.9649869588198885

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.600537073408139

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8061932468526571

> <JCHEM_PKA_STRONGEST_BASIC>
9.31110132415732

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
111.79019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 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>
DB03597

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
gamma-Glutamyl[S-(2-iodobenzyl)cysteinyl]glycine

$$$$