1981
  -OEChem-10061700303D

 47 49  0     0  0  0  0  0  0999 V2000
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    2.2571    2.4483    1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.7125   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.6747   -1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    1.4369   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3100    0.9837    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.6993    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.1592    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.0192    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.1864    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.6721    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.2665    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -2.3577    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -1.6475    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.6075    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.4812    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -3.3209    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.9683    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    1.2124    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.5725   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.5951   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.5772    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.3407   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.3230   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.7047   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -4.9079    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.0036   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434    1.1304   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.6751    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.0486    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -2.5758    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.4339    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    2.8412    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    2.8511    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    3.2769    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -3.7275    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4140   -0.1310   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.6109    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0985   -4.3805   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0563    1.9540   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358    1.5262   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
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 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FSQKKOOTNAMONP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$