Mrv1909 07171915352D          

 39 40  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
   -4.0187    9.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    8.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3042    7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    8.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    7.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    8.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    7.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4463    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    6.2468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    9.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    7.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    7.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    8.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    7.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    8.2540    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
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02612

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O9S/c25-14-8-13(30)9-18(22(14)29-16-4-2-1-3-12(16)7-20(32)33)39-11-17(23(36)27-10-21(34)35)28-19(31)6-5-15(26)24(37)38/h1-4,8-9,15,17,29-30H,5-7,10-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t15-,17-/m0/s1

> <INCHI_KEY>
XTFRUXITOHUVCH-RDJZCZTQSA-N

> <FORMULA>
C24H27ClN4O9S

> <MOLECULAR_WEIGHT>
583.01

> <EXACT_MASS>
582.1187273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99322428189215

> <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-[(2-{[2-(carboxymethyl)phenyl]amino}-3-chloro-5-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.8162343376470618

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.231741937757111

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7461141856018918

> <JCHEM_PKA_STRONGEST_BASIC>
9.03287458763502

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
140.27060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-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>
DBMET02612

> <NAME>
4'-hydroxy-2'-glutathione conjugated monoclofenac

$$$$