586
  Mrv1909 07171916092D          

 39 40  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
    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
    1.7360   -2.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -5.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -5.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1487   -4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -3.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9704   -1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.2296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -6.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  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
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 37 39  1  0  0  0  0
 29 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02621

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC(Cl)=C1NC1=CC=CC=C1CC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN4O9S/c25-13-5-7-17(30)22(21(13)29-15-4-2-1-3-12(15)9-19(32)33)39-11-16(23(36)27-10-20(34)35)28-18(31)8-6-14(26)24(37)38/h1-5,7,14,16-17,22,29-30H,6,8-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,22?/m0/s1

> <INCHI_KEY>
YNZKCNOAGUCBTD-JTSWSMOISA-N

> <FORMULA>
C24H29ClN4O9S

> <MOLECULAR_WEIGHT>
585.03

> <EXACT_MASS>
584.1343774

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4560864133089

> <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-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.9911510055361124

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4907085873405843

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7989517375898998

> <JCHEM_PKA_STRONGEST_BASIC>
9.311515796127726

> <JCHEM_POLAR_SURFACE_AREA>
228.37999999999997

> <JCHEM_REFRACTIVITY>
144.20400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-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>
DBMET02621

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

$$$$