Mrv1572001261617042D          

 24 27  0  0  0  0            999 V2000
   -1.8440    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    2.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020851

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(C1CCCCC1)N1CC2N(CCCC3=CC=CC=C23)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2

> <INCHI_KEY>
LGUDKOQUWIHXOV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99184945342911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyclohexanecarbonyl-4,7-diazatricyclo[9.4.0.0²,⁷]pentadeca-1(15),11,13-trien-6-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.746131262333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.381443760140318

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5983589132528334

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
93.38609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cestex

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epsiprantel

> <CAS>
98123-83-2

$$$$