Mrv1909 12201918582D          

 31 31  0  0  0  0            999 V2000
   -1.7861   -5.2057    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 22  5  1  1  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  2  0  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 15 11  1  6  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 19 13  1  6  0  0  0
 14 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03330

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1

> <INCHI_KEY>
SCHAHXXLASZJCD-NVGCLXPQSA-N

> <FORMULA>
C17H23IN4O8S

> <MOLECULAR_WEIGHT>
570.356

> <EXACT_MASS>
570.028127842

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0046694742285887

> <JCHEM_AVERAGE_POLARIZABILITY>
48.567516966471814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-1.8602334482203329

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.429364515770006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7701068153443582

> <JCHEM_PKA_STRONGEST_BASIC>
9.308457528912093

> <JCHEM_POLAR_SURFACE_AREA>
202.52

> <JCHEM_REFRACTIVITY>
128.65719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03330

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione

> <SYNONYMS>
(2S)-2-Amino-5-[[(2R)-1-(carboxymethylamino)-3-[(R)-hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

$$$$