Mrv1572004221605562D          

 22 22  0  0  0  0            999 V2000
    5.5116    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001353

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3.ClH/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18;/h5-8H,2-4,9-15H2,1H3;1H

> <INCHI_KEY>
SYCBXBCPLUFJID-UHFFFAOYSA-N

> <FORMULA>
C17H28ClNO3

> <MOLECULAR_WEIGHT>
329.87

> <EXACT_MASS>
329.1757715

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25330114482372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-butoxyphenoxy)propyl]morpholine hydrochloride

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8419061089999995

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.062880506816286

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
84.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pramoxine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001353

> <NAME>
Pramoxine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09345

> <DRUG_NAME>
Pramocaine

> <CAS_NUMBER>
637-58-1

> <UNII>
88AYB867L5

$$$$