Mrv1572004221603132D          

 29 31  0  0  0  0            999 V2000
    0.8288    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.1381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13783

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
FSQKKOOTNAMONP-UHFFFAOYSA-N

> <FORMULA>
C21H18ClNO6

> <MOLECULAR_WEIGHT>
415.83

> <EXACT_MASS>
415.082265

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.225578855789436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.153551744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2567155421885516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657684705329646

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
105.66429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acemetacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13783

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acemetacin

> <SYNONYMS>
Acemetacin; Acemetacina; Acemetacine; Acemetacinum; indometacin carboxymethyl ester; indometacin glycolic ester; indomethacin carboxymethyl ester; indomethacin glycolic ester

> <INTERNATIONAL_BRANDS>
Acemix; Emflex; Rantudil; Solart

$$$$