
 CHEMBL576706

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.8435   -0.4470   -5.2959 C   0  0  0  0  0
    4.3055   -1.6087   -4.4433 C   0  0  0  0  0
    3.5956   -2.9615   -4.4635 C   0  0  0  0  0
    4.9775   -2.8286   -5.1054 C   0  0  0  0  0
    5.1381   -2.8810   -6.6106 C   0  0  0  0  0
    6.1239   -3.5305   -4.4053 C   0  0  0  0  0
    2.3811   -3.3094   -5.2793 C   0  0  0  0  0
    2.0898   -2.7014   -6.3025 O   0  0  0  0  0
    1.6068   -4.4659   -4.8190 C   0  0  0  0  0
    1.5079   -4.9508   -3.5250 C   0  0  0  0  0
    0.6792   -6.0438   -3.5244 N   0  0  0  0  0
    0.2333   -6.3057   -4.8005 C   0  0  0  0  0
   -0.6042   -7.3180   -5.2992 C   0  0  0  0  0
   -0.9003   -7.3181   -6.6650 C   0  0  0  0  0
   -0.3815   -6.3422   -7.5079 C   0  0  0  0  0
    0.4562   -5.3424   -7.0038 C   0  0  0  0  0
    0.7777   -5.3172   -5.6282 C   0  0  0  0  0
    0.3033   -6.7758   -2.3234 C   0  0  0  0  0
    1.2678   -7.9208   -2.0207 C   0  0  0  0  0
    0.9431   -8.6411   -0.7121 C   0  0  0  0  0
   -0.3847   -9.3867   -0.7390 C   0  0  0  0  0
   -0.5479  -10.0637    0.4987 O   0  0  0  0  0
    4.8237   -1.1268   -3.1002 C   0  0  0  0  0
    4.7031    0.1818   -5.5533 H   0  0  0  0  0
    3.1305    0.1704   -4.7388 H   0  0  0  0  0
    3.3579   -0.7268   -6.2301 H   0  0  0  0  0
    3.5977   -3.4659   -3.5010 H   0  0  0  0  0
    5.1127   -3.9213   -6.9525 H   0  0  0  0  0
    6.1059   -2.4539   -6.8956 H   0  0  0  0  0
    4.3727   -2.3388   -7.1674 H   0  0  0  0  0
    5.9390   -3.6929   -3.3396 H   0  0  0  0  0
    7.0430   -2.9448   -4.5079 H   0  0  0  0  0
    6.2943   -4.5160   -4.8519 H   0  0  0  0  0
    1.9402   -4.6007   -2.5970 H   0  0  0  0  0
   -1.0162   -8.0856   -4.6530 H   0  0  0  0  0
   -1.5472   -8.0910   -7.0733 H   0  0  0  0  0
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    0.8582   -4.5847   -7.6726 H   0  0  0  0  0
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    0.2843   -6.0562   -1.4968 H   0  0  0  0  0
    2.2900   -7.5252   -1.9525 H   0  0  0  0  0
    1.2724   -8.6408   -2.8488 H   0  0  0  0  0
    0.9477   -7.9285    0.1223 H   0  0  0  0  0
    1.7459   -9.3558   -0.4896 H   0  0  0  0  0
   -0.4017  -10.1246   -1.5472 H   0  0  0  0  0
   -1.2268   -8.7003   -0.8629 H   0  0  0  0  0
   -1.3870  -10.5537    0.4517 H   0  0  0  0  0
    4.9616   -1.9393   -2.3805 H   0  0  0  0  0
    4.1180   -0.4215   -2.6483 H   0  0  0  0  0
    5.7837   -0.6163   -3.2285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL576706

>  <PubChem CID>
11580465

>  <Formula>
C20H27NO2

>  <Molecular Weight>
313.441000

>  <IUPAC Name>
[1-(4-hydroxybutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCO)C

>  <Isomeric SMILES>
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCO)C

>  <InChI Std. ID>
InChI=1S/C20H27NO2/c1-19(2)18(20(19,3)4)17(23)15-13-21(11-7-8-12-22)16-10-6-5-9-14(15)16/h5-6,9-10,13,18,22H,7-8,11-12H2,1-4H3

>  <InChI Key>
FLRZCGZOXGSCNM-UHFFFAOYSA-N

