Mrv1652307312018372D          

 28 29  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  6  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  4  0  0  0
 23 21  2  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000234

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12CC=C[C@@]([H])(CC(=O)CCCCC)N1CCCNCCCCN=C(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H37N3O2/c1-2-3-4-11-20(25)16-18-9-7-10-19-17-21(26)23-14-6-5-12-22-13-8-15-24(18)19/h7,9,18-19,22H,2-6,8,10-17H2,1H3,(H,23,26)/t18-,19+/m0/s1

> <INCHI_KEY>
RKTWGMYTKBSCLV-RBUKOAKNSA-N

> <FORMULA>
C21H37N3O2

> <MOLECULAR_WEIGHT>
363.546

> <EXACT_MASS>
363.288577443

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.90289623309734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(13R,16aR)-2-hydroxy-1H,4H,5H,6H,7H,8H,9H,10H,11H,13H,16H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-13-yl]heptan-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
0.5855939691707133

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.958582285898732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.722555076551599

> <JCHEM_PKA_STRONGEST_BASIC>
10.29662597667727

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
108.35349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(13R,16aR)-2-hydroxy-1H,4H,5H,6H,7H,8H,9H,10H,11H,13H,16H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-13-yl]heptan-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000234

> <GENERIC_NAME>
Anhydrocannabisativine

$$$$