
 CHEMBL12859

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.0250   -0.0934   -2.7017 C   0  0  0  0  0
    4.6091    0.4942   -1.4584 C   0  0  0  0  0
    4.3015    1.6754   -0.7813 C   0  0  0  0  0
    5.3041    1.8425    0.2340 C   0  0  0  0  0
    5.5777    2.8627    1.1739 C   0  0  0  0  0
    6.6634    2.7384    2.0462 C   0  0  0  0  0
    7.4698    1.6074    2.0072 C   0  0  0  0  0
    7.2149    0.5769    1.0981 C   0  0  0  0  0
    6.1291    0.7196    0.2137 C   0  0  0  0  0
    5.6541   -0.1116   -0.7814 N   0  0  0  0  0
    6.2091   -1.4324   -1.0700 C   0  0  0  0  0
    5.5813   -2.5146   -0.1794 C   0  0  0  0  0
    6.1218   -3.8659   -0.4350 N   0  0  0  0  0
    5.6515   -4.4149   -1.7278 C   0  0  0  0  0
    6.1348   -5.8595   -1.9394 C   0  0  0  0  0
    5.6947   -6.7140   -0.8773 O   0  0  0  0  0
    6.1897   -6.2277    0.3769 C   0  0  0  0  0
    5.7044   -4.7939    0.6435 C   0  0  0  0  0
    3.2415    2.6470   -1.0753 C   0  0  0  0  0
    3.4137    3.8560   -0.9230 O   0  0  0  0  0
    1.9002    2.1993   -1.5457 C   0  0  0  0  0
    1.3378    0.9741   -1.1660 C   0  0  0  0  0
    0.0838    0.6015   -1.6540 C   0  0  0  0  0
   -0.6187    1.4626   -2.4930 C   0  0  0  0  0
   -0.0924    2.6999   -2.8479 C   0  0  0  0  0
    1.1668    3.0686   -2.3701 C   0  0  0  0  0
   -1.8375    1.0538   -2.9467 O   0  0  0  0  0
    4.8115   -0.3869   -3.4043 H   0  0  0  0  0
    3.3990    0.6254   -3.2366 H   0  0  0  0  0
    3.4209   -0.9742   -2.4635 H   0  0  0  0  0
    4.9578    3.7552    1.2068 H   0  0  0  0  0
    6.8772    3.5357    2.7526 H   0  0  0  0  0
    8.3144    1.5256    2.6874 H   0  0  0  0  0
    7.8561   -0.2981    1.0775 H   0  0  0  0  0
    7.2942   -1.3805   -0.9218 H   0  0  0  0  0
    6.0523   -1.6392   -2.1301 H   0  0  0  0  0
    4.4883   -2.5074   -0.2846 H   0  0  0  0  0
    5.7891   -2.2456    0.8649 H   0  0  0  0  0
    6.0241   -3.8089   -2.5597 H   0  0  0  0  0
    4.5541   -4.4005   -1.7610 H   0  0  0  0  0
    5.7217   -6.2537   -2.8732 H   0  0  0  0  0
    7.2280   -5.9059   -2.0136 H   0  0  0  0  0
    5.8183   -6.8965    1.1598 H   0  0  0  0  0
    7.2847   -6.2854    0.3816 H   0  0  0  0  0
    4.6094   -4.7995    0.7263 H   0  0  0  0  0
    6.1158   -4.4593    1.6027 H   0  0  0  0  0
    1.8621    0.3006   -0.4940 H   0  0  0  0  0
   -0.3519   -0.3561   -1.3782 H   0  0  0  0  0
   -0.6389    3.3858   -3.4876 H   0  0  0  0  0
    1.5806    4.0383   -2.6440 H   0  0  0  0  0
   -2.2187    1.7589   -3.4965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL12859

>  <PubChem CID>
10090179

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>
(4-hydroxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c1-16-21(22(26)17-6-8-18(25)9-7-17)19-4-2-3-5-20(19)24(16)11-10-23-12-14-27-15-13-23/h2-9,25H,10-15H2,1H3

>  <InChI Key>
AABVOQWCRNMZEW-UHFFFAOYSA-N

