Mrv1909 07171915322D          

 40 41  0  0  0  0            999 V2000
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    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    5.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    5.8495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5380    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    4.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    3.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.7656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8622    4.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    4.2072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    2.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    2.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    6.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    7.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    6.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
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 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02611

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C=C(Cl)C(NC2=CC=CC=C2CC(O)=O)=C1Cl)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26Cl2N4O9S/c25-12-8-16(31)22(20(26)21(12)30-14-4-2-1-3-11(14)7-18(33)34)40-10-15(23(37)28-9-19(35)36)29-17(32)6-5-13(27)24(38)39/h1-4,8,13,15,30-31H,5-7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t13-,15-/m0/s1

> <INCHI_KEY>
YJUAUVMEWPNZGU-ZFWWWQNUSA-N

> <FORMULA>
C24H26Cl2N4O9S

> <MOLECULAR_WEIGHT>
617.45

> <EXACT_MASS>
616.079755

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.28624151475357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.1987676713394697

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1139253302529992

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6779333549610145

> <JCHEM_PKA_STRONGEST_BASIC>
9.359691632256657

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
145.07540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-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>
DBMET02611

> <NAME>
4'-hydroxy-3'-glutathione conjugated diclofenac

$$$$