Mrv1909 08242013562D          

 19 20  0  0  0  0            999 V2000
   -3.1649    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4548   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -0.5987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4548   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15785

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
BZRYYBWNOUALTQ-HOTGVXAUSA-N

> <FORMULA>
C17H31NO

> <MOLECULAR_WEIGHT>
265.441

> <EXACT_MASS>
265.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961678762621469

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87679170335528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.1849384300000003

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414893008946152

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
83.51950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myrtecaine

> <SYNONYMS>
Mirtecaina; Myrtecaine; Myrtecainum; Nopoxamine

> <SALTS>
Myrtecaine citrate; Myrtecaine hydrochloride

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