328
  Mrv0541 02231214362D          

 25 27  0  0  0  0            999 V2000
    8.7741    2.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  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>
InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64071784517021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.076785712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16ClNO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.529674379666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
357.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802743823450041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657713907246055

> <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

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Indomethacin

> <SYNONYMS>
1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid; Indometacin

> <BRANDS>
Arthrexin; Elmetacin; Indaflex; Indocid; Indocin; Indolar SR; Indomed; Indoxen; Metindol; Mikametan; Nu-Indo; Reumacide; Tivorbex

$$$$