Mrv0541 08221314162D          

 22 22  0  0  0  0            999 V2000
   -4.5590    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000651

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2.ClH/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;1H

> <INCHI_KEY>
KNZADIMHVBBPOA-UHFFFAOYSA-N

> <FORMULA>
C18H28ClNO2

> <MOLECULAR_WEIGHT>
325.873

> <EXACT_MASS>
325.180856852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9585863533291028

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18318641776832

> <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 hydrochloride

> <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>
29.540000000000003

> <JCHEM_REFRACTIVITY>
87.06799999999998

> <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>
DBSALT000651

> <NAME>
Dyclonine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00645

> <DRUG_NAME>
Dyclonine

> <CAS_NUMBER>
536-43-6

> <UNII>
ZEC193879Q

$$$$