809
  Mrv0541 02231215012D          

 21 22  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00809

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

> <INCHI_KEY>
BGDKAVGWHJFAGW-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010363825064079572

> <JCHEM_AVERAGE_POLARIZABILITY>
29.779730994423865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-2-phenyl-N-[(pyridin-4-yl)methyl]propanamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3772273896666662

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183162019438925

> <JCHEM_PKA_STRONGEST_BASIC>
5.020044778744474

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
82.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00809

> <SECONDARY_ACCESSION_NUMBERS>
APRD00287

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tropicamide

> <SYNONYMS>
Tropicamid; Tropicamida; Tropicamide; Tropicamidum

> <PRODUCTS>
Diophenyl-T Solution; Minims Tropicamide; Mydcombi; Mydriacyl; Mydriatic-3; Mydriatic-4; Odan-tropicamide; PMS-tropicamide Oph Sltn 1%; Paremyd; Phenyltrope Oph Soln; R.O.-tropamide; Tropicamide; Tropicamide 1% - Liq Oph 10mg/ml

> <INTERNATIONAL_BRANDS>
Better; Camide; Ciclomidrin; Dilate; Eyetrop; Losemin; Midax; Midric; Minims Tropicamide; Mydral; Mydramide; Mydriaticum; Mydricol; Ocu-Tropic; Tropicacyl

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