Mrv1909 12241914232D          

 35 36  0  0  0  0            999 V2000
    1.4008    0.8107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4008   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7424   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
 11  8  1  1  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 15 10  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03885

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC2=CC=CC=C12)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1

> <INCHI_KEY>
IHZCIRSQSFPOLH-IRXDYDNUSA-N

> <FORMULA>
C21H25N3O6S

> <MOLECULAR_WEIGHT>
447.505

> <EXACT_MASS>
447.146406237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042742375955531

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15317432702028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.877471208006533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.76604964958676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.808482395163485

> <JCHEM_PKA_STRONGEST_BASIC>
9.311725837432624

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
114.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03885

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-gamma-glutamyl-S-(naphthalen-1-ylmethyl)-L-cysteinylglycine

> <SYNONYMS>
1-menaphthyl glutathione conjugate; L-gammaGlu-S-(1-Naphthylmethyl)-L-Cys-Gly-OH

$$$$