Mrv1718011211817282D          

 25 27  0  0  0  0            999 V2000
   -3.4040    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    1.0816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -0.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    2.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 20  1  0  0  0  0
 23 12  1  0  0  0  0
  2  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00328

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
CGIGDMFJXJATDK-UHFFFAOYSA-N

> <FORMULA>
C19H16ClNO4

> <MOLECULAR_WEIGHT>
357.788

> <EXACT_MASS>
357.076785712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6407178471318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.529674379666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.792034215215617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9292484921341906

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
94.8106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indomethacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00328

> <SECONDARY_ACCESSION_NUMBERS>
APRD00109

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Indomethacin

> <SYNONYMS>
{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid; 1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid; Indometacin; Indometacina; Indometacine; Indometacinum; Indomethacin

> <PRODUCTS>
Apo-indomethacin; Auro-indomethacin; Ftp-indomethacin; Indocid Cap 25mg; Indocid Cap 50mg; Indocid SR 75mg; Indocid Sterile Oph Susp 1%; Indocid Sup 100mg; Indocid Sup 50mg; Indocin; Indocollyre; Indomethacin; Indomethacin ER; Indomethacin Extended-Release; Indomethacin Extended-release; Indomethacin extended-release; Mint-indomethacin; Novo-methacin - 100mg Sup; Novo-methacin - Sup 50mg; Ntp-indomethacin; Nu-indo Cap 25mg; Nu-indo Cap 50mg; Odan-indomethacin; Pro-indo 25 Cap 25mg; Pro-indo 50 Cap 50mg; Ratio-indomethacin; Rhodacine - Cap 25mg; Rhodacine - Cap 50mg; Rhodacine - Sup 100mg; Rhodacine - Sup 50mg; Teva-indomethacin; Tivorbex

> <INTERNATIONAL_BRANDS>
Aconip; Arthrexin; Elmetacin; Indaflex; Indocid; Indolar SR; Indomed; Indoxen; Metindol; Mikametan; Nu-Indo; Reumacide

> <SALTS>
Indomethacin sodium

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