
 CHEMBL361854

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2383    5.9709    0.1156 C   0  0  0  0  0
    3.7639    6.0452    0.0973 C   0  0  0  0  0
    4.2689    6.9710    1.2004 C   0  0  0  0  0
    4.3591    4.6460    0.2358 C   0  0  0  0  0
    4.8850    4.2375    1.2655 O   0  0  0  0  0
    4.2258    3.8835   -0.9026 N   0  0  0  0  0
    4.6940    2.5205   -0.9888 C   0  0  0  0  0
    5.9665    2.4612   -1.7724 C   0  0  0  0  0
    6.1563    1.3660   -2.7852 C   0  0  0  0  0
    6.0122    2.7992   -3.2528 C   0  0  0  0  0
    7.2138    3.5009   -3.8443 C   0  0  0  0  0
    7.6471    4.7586   -3.4254 C   0  0  0  0  0
    7.0557    5.6674   -2.4141 C   0  0  0  0  0
    8.1337    6.7643   -2.3511 C   0  0  0  0  0
    9.0272    6.6194   -3.4829 O   0  0  0  0  0
    8.7447    5.3842   -4.0025 C   0  0  0  0  0
    9.4674    4.8070   -5.0234 C   0  0  0  0  0
    9.0619    3.5556   -5.4763 C   0  0  0  0  0
    7.9504    2.9186   -4.8967 C   0  0  0  0  0
    8.9409    6.6986   -1.0447 C   0  0  0  0  0
   10.0167    7.7877   -0.9634 C   0  0  0  0  0
   10.7240    7.8315    0.3963 C   0  0  0  0  0
   11.5176    6.5586    0.7029 C   0  0  0  0  0
   12.2390    6.6449    2.0250 C   0  0  0  0  0
   11.5887    6.2793    3.2116 C   0  0  0  0  0
   12.2568    6.3488    4.4348 C   0  0  0  0  0
   13.5779    6.7894    4.4839 C   0  0  0  0  0
   14.2297    7.1664    3.3109 C   0  0  0  0  0
   13.5630    7.0979    2.0865 C   0  0  0  0  0
    1.8585    5.3271   -0.6847 H   0  0  0  0  0
    1.7981    6.9648   -0.0171 H   0  0  0  0  0
    1.8743    5.5615    1.0649 H   0  0  0  0  0
    4.0909    6.4556   -0.8664 H   0  0  0  0  0
    3.9488    6.6289    2.1910 H   0  0  0  0  0
    3.8929    7.9891    1.0551 H   0  0  0  0  0
    5.3635    7.0120    1.2008 H   0  0  0  0  0
    3.8579    4.3078   -1.7429 H   0  0  0  0  0
    3.8983    1.9461   -1.4739 H   0  0  0  0  0
    4.8508    2.1026    0.0109 H   0  0  0  0  0
    6.8218    2.7216   -1.1570 H   0  0  0  0  0
    5.3354    0.6883   -2.9922 H   0  0  0  0  0
    7.1304    0.8903   -2.8270 H   0  0  0  0  0
    5.0642    3.0473   -3.7259 H   0  0  0  0  0
    6.8937    5.1909   -1.4446 H   0  0  0  0  0
    6.1096    6.0757   -2.7843 H   0  0  0  0  0
    7.6581    7.7500   -2.4258 H   0  0  0  0  0
   10.3199    5.3157   -5.4597 H   0  0  0  0  0
    9.6025    3.0685   -6.2843 H   0  0  0  0  0
    7.6524    1.9437   -5.2796 H   0  0  0  0  0
    9.4214    5.7163   -0.9734 H   0  0  0  0  0
    8.2574    6.7964   -0.1926 H   0  0  0  0  0
    9.5526    8.7658   -1.1408 H   0  0  0  0  0
   10.7610    7.6417   -1.7552 H   0  0  0  0  0
    9.9845    8.0149    1.1861 H   0  0  0  0  0
   11.4028    8.6943    0.4038 H   0  0  0  0  0
   12.2421    6.3657   -0.0982 H   0  0  0  0  0
   10.8565    5.6847    0.7288 H   0  0  0  0  0
   10.5582    5.9316    3.1877 H   0  0  0  0  0
   11.7466    6.0560    5.3485 H   0  0  0  0  0
   14.0992    6.8390    5.4360 H   0  0  0  0  0
   15.2594    7.5118    3.3489 H   0  0  0  0  0
   14.0842    7.3945    1.1793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361854

>  <PubChem CID>
20590665

>  <Formula>
C26H33NO2

>  <Molecular Weight>
391.555000

>  <IUPAC Name>
2-methyl-N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C(=O)NCC1CC1C2=C3CC(OC3=CC=C2)CCCCC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)C(=O)NC[C@@H]1C[C@H]1C2=C3C[C@H](OC3=CC=C2)CCCCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H33NO2/c1-18(2)26(28)27-17-20-15-23(20)22-13-8-14-25-24(22)16-21(29-25)12-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,13-14,18,20-21,23H,6-7,11-12,15-17H2,1-2H3,(H,27,28)/t20-,21+,23+/m0/s1

>  <InChI Key>
AUIXCKPTMHYMPU-QZNHQXDQSA-N

