Mrv1652306031606162D          

 19 20  0  0  0  0            999 V2000
   -5.3670   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.3573    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  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042806

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCOCCC1=CCC2CC1C2(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

> <INCHI_KEY>
BZRYYBWNOUALTQ-UHFFFAOYSA-N

> <FORMULA>
C17H31NO

> <MOLECULAR_WEIGHT>
265.441

> <EXACT_MASS>
265.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07824068451494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2-{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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414893008946152

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
83.5195

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrtecaine

> <JCHEM_VEBER_RULE>
1

> <NAME>
myrtecaine

> <CAS>
7712-50-7

$$$$