645
  Mrv0541 02231214512D          

 21 22  0  0  0  0            999 V2000
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00645

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

> <INCHI_KEY>
BZEWSEKUUPWQDQ-UHFFFAOYSA-N

> <FORMULA>
C18H27NO2

> <MOLECULAR_WEIGHT>
289.4125

> <EXACT_MASS>
289.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9585863533291027

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13910714431107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.675998439999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.287717647901033

> <JCHEM_PKA_STRONGEST_BASIC>
8.364487760920678

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
87.06800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00645

> <SECONDARY_ACCESSION_NUMBERS>
APRD00940

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dyclonine

> <SYNONYMS>
1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone; 2-(1-piperidyl)ethyl p-butoxyphenyl ketone; 3-piperidino-4'-butoxypropiophenone; 4-butoxy-β-piperidinopropiophenone; 4-n-butoxy-β-(1-piperidyl)propiophenone; 4'-butoxy-3-piperidinopropiophenone; Diclonina; Dyclocaine; Dyclonin; Dyclonine; Dycloninum

> <PRODUCTS>
Ambix First Aid; Benzethonium Chloride and Dyclonine Hydrochloride; Benzethonium chloride Plus Dyclonine hydrochloride; Benzethonium chloride and Dyclonine hydrochloride; Cepacol Sore Throat; Cepacol Sore Throat Spray; DycloPro; Leader Liquid Bandage; Liquid Bandage; PerioRinse; Premier Solutions Liquid Bandage; Salicylic Acid; Skin Shield; Skin Shield Liquid Bandage; Sore Throat Relief; Sucrets; Sucrets Black Cherry; Sucrets Childrens Cherry; Sucrets Complete; Sucrets Complete Cool Citrus; Sucrets Complete Sore Throat, Cough and Irritation; Sucrets Complete Vapor Cherry; Sucrets Extra Strength Mint Flav.loz 3mg; Sucrets MS Wintergreen; Sucrets Regular Strength Lemon Flav.loz 2mg; Sucrets Regular Strength Lemon Flavoured Lozenges; Sucrets Sore Throat; Sucrets Sore Throat Spray 0.1% Cherry; Sucrets Sore Throat Wild Cherry; Sucrets Vapor Cherry; Sucrets Wild Cherry; Sucrets for Kids; Tanac Medicated Gel

> <INTERNATIONAL_BRANDS>
Dyclone

> <SALTS>
Dyclonine hydrochloride

$$$$