Mrv0541 02231217032D          

 28 28  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    8.5555    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03597

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC=C1I)C(=O)NCC(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>
InChIKey=QFYJAEOZTBVJQM-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46115210990803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
523.027399561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22IN3O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.9650047973275686

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
523.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.600540907194776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8064740707164537

> <JCHEM_PKA_STRONGEST_BASIC>
9.309616884474934

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
111.79019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine

$$$$