749
  Mrv0541 02231214582D          

 21 23  0  0  1  0            999 V2000
    6.2901   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00749

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

> <INCHI_KEY>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.3535

> <EXACT_MASS>
287.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9946957572925855

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936180104050187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4435264076666674

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178245118005723

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726933177249798

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2128790010390675

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
81.15730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00749

> <SECONDARY_ACCESSION_NUMBERS>
APRD00067

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Etodolac

> <SYNONYMS>
(±)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid; (1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid; 1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid; 1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid; 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid; Etodolac; Étodolac; Etodolaco; Etodolacum; Etodolic acid; Etodolsäure

> <PRODUCTS>
Etodolac; Etodolac ER; Gen-etodolac 200mg; Gen-etodolac 300mg; Lodine; Novo-etodolac 200 mg; Novo-etodolac 300 mg; NuDroxiPAK E-400; Taro-etodolac; Taro-etodolac 200 mg; Ultradol - Cap 200mg; Ultradol - Cap 300mg

> <INTERNATIONAL_BRANDS>
Bodopine; Dolarit; Dolchis; Doloc; Dualgan; Eccoxolac; Edolar Fort; Edopain; Edopain ER; Elac; Elderin; Eric; Esodax; ETL; Etodin; Etodin Fort; Etodol; Etodon; Etoflam; Etol Fort; Etolac; Etomax; Etomax-ER; Etonox; Etopan; Etopin; Lodine XL

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