586
  Mrv1909 07171916192D          

 38 39  0  0  0  0            999 V2000
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    2.3645    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -5.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -4.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2374   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 15 38  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02623

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O8S/c25-14-5-3-7-18(22(14)29-16-6-2-1-4-13(16)10-20(31)32)38-12-17(23(35)27-11-21(33)34)28-19(30)9-8-15(26)24(36)37/h1-7,15,17,29H,8-12,26H2,(H,27,35)(H,28,30)(H,31,32)(H,33,34)(H,36,37)/t15-,17-/m0/s1

> <INCHI_KEY>
WVIHJYXEEMZIDD-RDJZCZTQSA-N

> <FORMULA>
C24H27ClN4O8S

> <MOLECULAR_WEIGHT>
567.01

> <EXACT_MASS>
566.1238127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61570083055827

> <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-[(2-{[2-(carboxymethyl)phenyl]amino}-3-chlorophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.5197386977790373

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3570532690529764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7589969037224094

> <JCHEM_PKA_STRONGEST_BASIC>
9.311323473320261

> <JCHEM_POLAR_SURFACE_AREA>
208.14999999999995

> <JCHEM_REFRACTIVITY>
138.28969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(3-{[2-(carboxymethyl)phenyl]amino}-2,4-dichloro-6-hydroxyphenyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02623

> <NAME>
2'-(glutathion-S-yl)-deschloro-diclofenac

$$$$