Mrv1718003271813572D          

 23 25  0  0  0  0            999 V2000
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    1.7617   -1.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6512   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4762   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5721    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  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
M  END
> <DATABASE_ID>
DB03121

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

> <FORMULA>
C19H19NO3

> <MOLECULAR_WEIGHT>
309.3591

> <EXACT_MASS>
309.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.543543742772684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.699795338666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.43439784070949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830653504133829

> <JCHEM_POLAR_SURFACE_AREA>
51.46

> <JCHEM_REFRACTIVITY>
89.57430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03121

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

$$$$