
 CHEMBL1080674

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.8695   -3.0284   -2.7917 C   0  0  0  0  0
    3.0259   -3.7517   -2.1561 C   0  0  0  0  0
    3.1844   -3.9524   -0.7680 C   0  0  0  0  0
    4.3816   -4.5441   -0.3050 C   0  0  0  0  0
    5.3572   -5.0075   -1.1860 C   0  0  0  0  0
    5.1633   -4.8779   -2.5516 C   0  0  0  0  0
    4.0120   -4.2532   -3.0327 C   0  0  0  0  0
    4.6772   -4.7071    1.0265 O   0  0  0  0  0
    2.1805   -3.5761    0.2870 C   0  0  0  0  0
    2.6223   -3.2599    1.3910 O   0  0  0  0  0
    0.7066   -3.6699    0.0370 C   0  0  0  0  0
    0.1923   -4.6902   -0.6896 C   0  0  0  0  0
    0.5500   -6.0865   -0.2613 C   0  0  0  0  0
   -0.2095   -6.4040    1.0392 C   0  0  0  0  0
    0.0142   -5.4123    2.2080 C   0  0  0  0  0
   -0.6850   -4.1113    2.1262 N   0  0  0  0  0
   -0.2541   -3.1324    1.0791 C   0  0  0  0  0
    0.0522   -1.8150    1.8041 C   0  0  0  0  0
   -0.7585   -1.9417    3.0795 C   0  0  0  0  0
   -0.5977   -3.4098    3.4197 C   0  0  0  0  0
    1.0836   -3.7334   -3.0720 H   0  0  0  0  0
    2.1951   -2.5161   -3.7063 H   0  0  0  0  0
    1.4675   -2.2491   -2.1388 H   0  0  0  0  0
    6.2623   -5.4653   -0.7996 H   0  0  0  0  0
    5.9164   -5.2439   -3.2461 H   0  0  0  0  0
    3.8939   -4.1412   -4.1090 H   0  0  0  0  0
    4.0531   -4.1458    1.5380 H   0  0  0  0  0
   -0.8804   -4.6528   -0.9096 H   0  0  0  0  0
    1.6265   -6.2160   -0.1118 H   0  0  0  0  0
    0.2534   -6.7893   -1.0464 H   0  0  0  0  0
    0.1004   -7.4037    1.3703 H   0  0  0  0  0
   -1.2859   -6.4745    0.8317 H   0  0  0  0  0
   -0.3707   -5.9265    3.0990 H   0  0  0  0  0
    1.0895   -5.2791    2.3805 H   0  0  0  0  0
   -1.1841   -2.9078    0.5319 H   0  0  0  0  0
    1.1047   -1.6887    2.0677 H   0  0  0  0  0
   -0.2512   -0.9390    1.2204 H   0  0  0  0  0
   -0.3904   -1.2858    3.8747 H   0  0  0  0  0
   -1.8120   -1.6997    2.8913 H   0  0  0  0  0
    0.3813   -3.5630    3.8938 H   0  0  0  0  0
   -1.3744   -3.7524    4.1103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080674

>  <PubChem CID>
46865104

>  <Formula>
C17H21NO2

>  <Molecular Weight>
271.360000

>  <IUPAC Name>
[(9aS)-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-(2-hydroxy-6-methylphenyl)methanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)O)C(=O)C2=CCCCN3C2CCC3

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)O)C(=O)C2=CCCCN3[C@H]2CCC3

>  <InChI Std. ID>
InChI=1S/C17H21NO2/c1-12-6-4-9-15(19)16(12)17(20)13-7-2-3-10-18-11-5-8-14(13)18/h4,6-7,9,14,19H,2-3,5,8,10-11H2,1H3/t14-/m0/s1

>  <InChI Key>
AZCMQMPXFQYKKJ-AWEZNQCLSA-N

