Mrv1572004221605202D          

 23 23  0  0  0  0            999 V2000
    1.6106   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -2.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -2.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13738

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(C(=O)OCCC(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3

> <INCHI_KEY>
RYOOHIUJEJZCFT-UHFFFAOYSA-N

> <FORMULA>
C19H32N2O2

> <MOLECULAR_WEIGHT>
320.477

> <EXACT_MASS>
320.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.545334345985594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 2-{[2-(diethylamino)ethyl]amino}-2-phenylacetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.7106068403333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.188107078386318

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
95.84349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adopon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camylofin

> <SYNONYMS>
Camylofin

$$$$