
 CHEMBL135011

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2520   -0.7791   -0.7180 C   0  0  0  0  0
    0.8951   -0.1168   -0.4926 C   0  0  0  0  0
   -0.2342   -1.1475   -0.4106 C   0  0  0  0  0
    0.0289   -2.2362    0.6487 C   0  0  0  0  0
    1.3892   -2.8939    0.3517 C   0  0  0  0  0
    2.5316   -1.8785    0.3028 C   0  0  0  0  0
   -0.0478   -1.6175    1.9823 N   0  0  0  0  0
    0.0279   -2.5847    3.0831 C   0  0  0  0  0
   -0.0797   -1.9175    4.4735 C   0  0  0  0  0
    1.0456   -0.9064    4.7044 C   0  0  0  0  0
    0.8559   -0.2622    6.0689 C   0  0  0  0  0
    0.5940   -1.3095    7.1094 C   0  0  0  0  0
    0.1576   -2.5873    6.7425 C   0  0  0  0  0
   -0.0408   -2.9779    5.4458 O   0  0  0  0  0
   -0.0597   -3.5619    7.7149 C   0  0  0  0  0
    0.1328   -3.2531    9.0564 C   0  0  0  0  0
    0.5385   -1.9803    9.4436 C   0  0  0  0  0
    0.7662   -1.0076    8.4682 C   0  0  0  0  0
   -0.0885   -4.2365    9.9755 O   0  0  0  0  0
    2.2799   -1.2082   -1.7269 H   0  0  0  0  0
    3.0444   -0.0234   -0.6727 H   0  0  0  0  0
    0.6912    0.5851   -1.3098 H   0  0  0  0  0
    0.9267    0.4766    0.4297 H   0  0  0  0  0
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    1.3284   -3.4021   -0.6200 H   0  0  0  0  0
    2.6812   -1.4348    1.2937 H   0  0  0  0  0
    3.4643   -2.3906    0.0414 H   0  0  0  0  0
   -0.9258   -1.1027    2.0570 H   0  0  0  0  0
    0.9708   -3.1419    3.0542 H   0  0  0  0  0
   -0.7745   -3.3275    2.9879 H   0  0  0  0  0
   -1.0586   -1.4244    4.5511 H   0  0  0  0  0
    1.0607   -0.1282    3.9340 H   0  0  0  0  0
    2.0152   -1.4210    4.6785 H   0  0  0  0  0
    0.0041    0.4285    6.0422 H   0  0  0  0  0
    1.7518    0.3164    6.3224 H   0  0  0  0  0
   -0.3778   -4.5598    7.4270 H   0  0  0  0  0
    0.6862   -1.7293   10.4888 H   0  0  0  0  0
    1.0895   -0.0139    8.7707 H   0  0  0  0  0
    0.1115   -3.8858   10.8586 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 11 38  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
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 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL135011

>  <PubChem CID>
10563379

>  <Formula>
C16H23NO2

>  <Molecular Weight>
261.365000

>  <IUPAC Name>
2-[(cyclohexylamino)methyl]-3,4-dihydro-2H-chromen-7-ol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)NCC2CCC3=C(O2)C=C(C=C3)O

>  <Isomeric SMILES>
C1CCC(CC1)NCC2CCC3=C(O2)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C16H23NO2/c18-14-8-6-12-7-9-15(19-16(12)10-14)11-17-13-4-2-1-3-5-13/h6,8,10,13,15,17-18H,1-5,7,9,11H2

>  <InChI Key>
AFXVAXQMGUXVBX-UHFFFAOYSA-N

