Mrv0541 02241221072D          

 28 33  0  0  1  0            999 V2000
    7.7436    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4637    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.7004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7755   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
  6 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026311

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1C2CC[C@H](C)CN2C2CC3C4CC=C5CCCCC5(C)C4CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H43N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h9,17-18,20-25H,5-8,10-16H2,1-4H3/t17-,18+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1

> <INCHI_KEY>
HKIXEELOHWFWNE-MRUWGKKBSA-N

> <FORMULA>
C27H43N

> <MOLECULAR_WEIGHT>
381.637

> <EXACT_MASS>
381.339550381

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54076374015043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.2692537486666655

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.468480208237056

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
119.1879

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Solanthrene

$$$$