586
  Mrv1909 07171916062D          

 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
    2.4077   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -7.3547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -7.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3622   -6.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -4.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -3.6725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8839   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.8327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -3.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -2.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -7.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -7.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -8.6896    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  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 15  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 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02620

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1C=CC(Cl)=C(NC2=CC=CC=C2CC(O)=O)C1(O)Cl)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28Cl2N4O9S/c25-13-5-7-17(24(26,39)21(13)30-15-4-2-1-3-12(15)9-19(32)33)40-11-16(22(36)28-10-20(34)35)29-18(31)8-6-14(27)23(37)38/h1-5,7,14,16-17,30,39H,6,8-11,27H2,(H,28,36)(H,29,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,24?/m0/s1

> <INCHI_KEY>
SJWSJRPRIKGPCS-UIQFTLACSA-N

> <FORMULA>
C24H28Cl2N4O9S

> <MOLECULAR_WEIGHT>
619.47

> <EXACT_MASS>
618.0954051

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.63976629113552

> <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-[(5-{[2-(carboxymethyl)phenyl]amino}-4,6-dichloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.970924861840488

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.565738738258294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8000100484348225

> <JCHEM_PKA_STRONGEST_BASIC>
9.305216780611989

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
149.20890000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-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>
DBMET02620

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

$$$$