Mrv0541 02241214352D          

 21 24  0  0  0  0            999 V2000
   -2.4399    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  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
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024282

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC12CCCN(C1)CCC1=C(CC2)NC2=CC=CC=C12

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

> <INCHI_KEY>
FDNDLNFGITWTOZ-UHFFFAOYSA-N

> <FORMULA>
C19H26N2

> <MOLECULAR_WEIGHT>
282.4231

> <EXACT_MASS>
282.209598842

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26295381535503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethyl-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.1537634043333345

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.12852800770335

> <JCHEM_PKA_STRONGEST_BASIC>
8.899214649266892

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
89.3254

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-ethyl-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Quebrachamine

> <CAS>
4850-21-9

$$$$