Mrv0541 05061305112D          

 21 25  0  0  0  0            999 V2000
    0.8622    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.1074    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
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024384

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC12CCCN3CCC4(C(CC1)NC1=CC=CC=C41)C23

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3

> <INCHI_KEY>
YAAIPCQYJYPITK-UHFFFAOYSA-N

> <FORMULA>
C19H26N2

> <MOLECULAR_WEIGHT>
282.4231

> <EXACT_MASS>
282.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57415609231129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-triene

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.3118070156666666

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.765517373742075

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
88.02349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Aspidospermidine

> <CAS>
2912-09-6

$$$$