Mrv1572004221605042D          

 32 36  0  0  1  0            999 V2000
   -1.3097    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.4801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7449    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1072    0.5318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0117    0.8213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4295    1.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2883    0.4311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2483    1.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7918    1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7048    1.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    0.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    0.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  6  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  6  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  6  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 18 25  1  6  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  1  0  0  0
 18 28  1  1  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 21 31  1  1  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018687

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)N(C)C[C@]23CC[C@@]4([H])[C@@]([H])(CC=C5C[C@]([H])(CC[C@]45C)N(C)C)[C@]2([H])CC[C@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
GPLGAQQQNWMVMM-MYAJQUOBSA-N

> <FORMULA>
C24H40N2

> <MOLECULAR_WEIGHT>
356.598

> <EXACT_MASS>
356.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.550490989629196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-18-en-16-amine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.029156631666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.52651701199677

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
111.75179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
conessine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Conessine

> <CAS>
546-06-5

$$$$