
 CHEMBL1082013

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.7007   -4.7178   -0.1391 C   0  0  0  0  0
   -0.2516   -4.7070   -0.5404 C   0  0  0  0  0
    0.5563   -3.5522   -0.5994 C   0  0  0  0  0
    1.8563   -3.6593   -1.1394 C   0  0  0  0  0
    2.3869   -4.8883   -1.5210 C   0  0  0  0  0
    1.6184   -6.0371   -1.3917 C   0  0  0  0  0
    0.3121   -5.9467   -0.9093 C   0  0  0  0  0
    2.6720   -2.5744   -1.3478 O   0  0  0  0  0
    0.1136   -2.1862   -0.2194 C   0  0  0  0  0
    0.4531   -1.2528   -0.9488 O   0  0  0  0  0
   -0.6351   -1.8974    1.0233 C   0  0  0  0  0
   -0.8233   -2.6432    2.1130 C   0  0  0  0  0
   -1.6650   -1.9199    3.1059 C   0  0  0  0  0
   -1.8617   -0.5593    2.5696 N   0  0  0  0  0
   -1.2296   -0.5348    1.2127 C   0  0  0  0  0
   -2.3401   -0.1818    0.2243 C   0  0  0  0  0
   -3.6169   -0.5416    0.9552 C   0  0  0  0  0
   -3.2764   -0.2054    2.3937 C   0  0  0  0  0
   -2.1822   -3.7502   -0.2998 H   0  0  0  0  0
   -1.8042   -5.0168    0.9081 H   0  0  0  0  0
   -2.2584   -5.4378   -0.7492 H   0  0  0  0  0
    3.3908   -4.9411   -1.9336 H   0  0  0  0  0
    2.0251   -6.9993   -1.6928 H   0  0  0  0  0
   -0.2821   -6.8576   -0.8477 H   0  0  0  0  0
    2.1049   -1.7709   -1.3434 H   0  0  0  0  0
   -0.4429   -3.6389    2.2849 H   0  0  0  0  0
   -1.1503   -1.8585    4.0695 H   0  0  0  0  0
   -2.6038   -2.4663    3.2535 H   0  0  0  0  0
   -0.4386    0.2243    1.1951 H   0  0  0  0  0
   -2.3253    0.8987    0.0320 H   0  0  0  0  0
   -2.2677   -0.6943   -0.7398 H   0  0  0  0  0
   -3.8319   -1.6107    0.8450 H   0  0  0  0  0
   -4.4753    0.0257    0.5840 H   0  0  0  0  0
   -3.9506   -0.6860    3.1105 H   0  0  0  0  0
   -3.3756    0.8769    2.5451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  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 22  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1082013

>  <PubChem CID>
46865103

>  <Formula>
C15H17NO2

>  <Molecular Weight>
243.306000

>  <IUPAC Name>
(2-hydroxy-6-methylphenyl)-[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)O)C(=O)C2=CCN3C2CCC3

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)O)C(=O)C2=CCN3[C@H]2CCC3

>  <InChI Std. ID>
InChI=1S/C15H17NO2/c1-10-4-2-6-13(17)14(10)15(18)11-7-9-16-8-3-5-12(11)16/h2,4,6-7,12,17H,3,5,8-9H2,1H3/t12-/m0/s1

>  <InChI Key>
ASMSNIHFROSTMQ-LBPRGKRZSA-N

