586
  Mrv1909 07171915532D          

 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
    1.8223    1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.1532    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
    2.4274    0.8347    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
    2.4097    6.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    5.4655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4098    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    4.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    3.3221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4723    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    1.8932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    3.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    4.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    1.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    5.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    4.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    6.1801    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 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02616

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=C(CC(O)=O)C(NC2=C(Cl)C=CC=C2Cl)=CC=C1O)C(=O)NCC(O)=O)C(O)=O

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

> <INCHI_KEY>
CWOFSGUFDUJJIE-HOCLYGCPSA-N

> <FORMULA>
C24H26Cl2N4O9S

> <MOLECULAR_WEIGHT>
617.45

> <EXACT_MASS>
616.079755

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.587304922973956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.2039065904564619

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1792490832862046

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7146166490566837

> <JCHEM_PKA_STRONGEST_BASIC>
9.11541430934195

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
145.07540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-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>
DBMET02616

> <NAME>
5-hydroxy-6-glutathione conjugated diclofenac

$$$$