Mrv2104 06072104263D          

 17 19  0  0  0  0            999 V2000
    4.2780   -0.3920    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.4395   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -0.3685   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -1.5244   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -0.2625   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    1.2424   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.1798    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.8443    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.3343    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364    2.0742    0.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077   -2.5534   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.0923   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4920   -0.1679    0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1040   -0.7899   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8219    1.1654    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.1365    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.7963   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 13  3  1  6  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
 14  7  1  1  0  0  0
 10  8  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000825

> <DATABASE_NAME>
phytohub

> <SMILES>
C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2

> <INCHI_IDENTIFIER>
InChI=1/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/s2

> <INCHI_KEY>
QJVOZXGJOGJKPT-RVUVTHLHNA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.327

> <EXACT_MASS>
232.157563272

> <ALOGPS_LOGP>
0.39

> <ALOGPS_LOGS>
-1.93

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

$$$$