Mrv1909 12142013482D          

 21 21  0  0  0  0            999 V2000
   -0.7171    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  1  0  0  0  0
  6  1  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 15 17  1  0  0  0  0
  2  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  2  0  0  0  0
 17 19  1  0  0  0  0
  7  9  1  0  0  0  0
 16 20  1  0  0  0  0
  3  4  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16020

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)C1=C(OCCN(C(C)C)C(C)C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3

> <INCHI_KEY>
UXAWFWFJXIANHZ-UHFFFAOYSA-N

> <FORMULA>
C18H29NO2

> <MOLECULAR_WEIGHT>
291.435

> <EXACT_MASS>
291.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000628572852

> <JCHEM_AVERAGE_POLARIZABILITY>
34.847976450534595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{2-[bis(propan-2-yl)amino]ethoxy}phenyl)butan-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.083737062

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855246555777835

> <JCHEM_PKA_STRONGEST_BASIC>
9.687252033859597

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
88.50580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ketocaine

> <SYNONYMS>
Cetocaina; Ketocaine; Ketocainum

> <SALTS>
Ketocaine hydrochloride

$$$$