Mrv2104 06072104302D          

 20 23  0  0  1  0            999 V2000
   13.0216   -9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0216   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7378  -10.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7378   -8.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4498   -9.1590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4463   -9.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1589  -10.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8751   -9.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8787   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660   -8.7495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8757   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4425   -8.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3051   -8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924   -8.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5840   -9.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3052   -9.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0346   -9.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0429   -8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3218   -8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5798  -10.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  1  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 15  1  0  0  0  0
 11 14  1  0  0  0  0
  1  2  1  0  0  0  0
  5 12  1  1  0  0  0
  2  3  2  0  0  0  0
  1 13  2  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  8  9  1  1  0  0  0
 15 20  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001468

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CCCCN1C[C@H]1C[C@H]2CN2C=CC(=O)C[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1

> <INCHI_KEY>
HQSKZPOVBDNEGN-CXTZMWEQSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.354

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983375023709669

> <JCHEM_AVERAGE_POLARIZABILITY>
20.200966123034384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.376241402999999

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.42117569488191

> <JCHEM_PKA_STRONGEST_BASIC>
9.778515853877115

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
72.3802

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$