Mrv0541 05061305112D          

 20 24  0  0  0  0            999 V2000
    2.0260   -2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024380

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C1\C2N3CCC22C(CC1CC3)NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-2-13-12-7-9-20-10-8-18(17(13)20)14-5-3-4-6-15(14)19-16(18)11-12/h2-6,12,16-17,19H,7-11H2,1H3/b13-2+

> <INCHI_KEY>
DSEPQHRHLTVWHD-XNJYKOPJSA-N

> <FORMULA>
C18H22N2

> <MOLECULAR_WEIGHT>
266.3807

> <EXACT_MASS>
266.178298714

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.646782412975217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.4486308456666657

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.966811341605116

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
84.34599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

> <NAME>
14,19-Didehydrocondyfolan

> <CAS>
3890-05-9

$$$$