586
  Mrv1909 07171915502D          

 40 41  0  0  0  0            999 V2000
    4.5080   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3645   -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
    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
    5.9760    1.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    2.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0661    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3517    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3517   -0.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9227   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -0.7107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518   -1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -1.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -4.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    3.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 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 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02615

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C=C(CC(O)=O)C(NC2=C(Cl)C=CC=C2Cl)=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26Cl2N4O9S/c25-12-2-1-3-13(26)22(12)30-15-8-18(17(31)6-11(15)7-20(33)34)40-10-16(23(37)28-9-21(35)36)29-19(32)5-4-14(27)24(38)39/h1-3,6,8,14,16,30-31H,4-5,7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t14-,16-/m0/s1

> <INCHI_KEY>
WKRGHIVLZXCMFQ-HOCLYGCPSA-N

> <FORMULA>
C24H26Cl2N4O9S

> <MOLECULAR_WEIGHT>
617.45

> <EXACT_MASS>
616.079755

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.34867536934074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[4-(carboxymethyl)-5-[(2,6-dichlorophenyl)amino]-2-hydroxyphenyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.2045089497836887

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.234893086452017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.725877221589969

> <JCHEM_PKA_STRONGEST_BASIC>
9.110575594300327

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
145.07540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-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>
DBMET02615

> <NAME>
5-hydroxy-4-glutathione conjugated diclofenac

$$$$