
 CHEMBL263632

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.9246    0.9961    5.2232 C   0  0  0  0  0
    2.5678    1.4211    4.6159 C   0  0  0  0  0
    1.9524    0.2070    3.8937 C   0  0  0  0  0
    1.6566    1.8018    5.8073 C   0  0  0  0  0
    2.7052    2.5683    3.5996 C   0  0  0  0  0
    3.8708    2.7575    2.8436 C   0  0  0  0  0
    3.9773    3.7982    1.9079 C   0  0  0  0  0
    2.9290    4.7045    1.6900 C   0  0  0  0  0
    1.7469    4.4807    2.4028 C   0  0  0  0  0
    1.6390    3.4399    3.3369 C   0  0  0  0  0
    3.0893    5.8139    0.6419 C   0  0  0  0  0
    1.8665    6.7391    0.4492 C   0  0  0  0  0
    1.6873    7.7622    1.5762 C   0  0  0  0  0
    2.9572    8.5548    1.8688 C   0  0  0  0  0
    4.1664    7.6436    2.0525 C   0  0  0  0  0
    4.3730    6.6809    0.8638 C   0  0  0  0  0
    4.8052    7.4823   -0.3936 C   0  0  0  0  0
    5.2130    6.6098   -1.5871 C   0  0  0  0  0
    5.6196    7.4537   -2.7914 C   0  0  0  0  0
    4.5039    8.2135   -3.2394 O   0  0  0  0  0
    0.6355    8.6623    1.2314 O   0  0  0  0  0
    4.4435    1.8507    5.6722 H   0  0  0  0  0
    4.5897    0.5480    4.4776 H   0  0  0  0  0
    3.7876    0.2420    6.0074 H   0  0  0  0  0
    2.5855   -0.1270    3.0633 H   0  0  0  0  0
    0.9661    0.4442    3.4780 H   0  0  0  0  0
    1.8282   -0.6397    4.5784 H   0  0  0  0  0
    2.0000    2.7240    6.2899 H   0  0  0  0  0
    1.6480    1.0118    6.5673 H   0  0  0  0  0
    0.6142    1.9468    5.5044 H   0  0  0  0  0
    4.7234    2.0937    2.9499 H   0  0  0  0  0
    4.9006    3.8749    1.3378 H   0  0  0  0  0
    0.8634    5.0939    2.2522 H   0  0  0  0  0
    0.6839    3.3253    3.8429 H   0  0  0  0  0
    3.1941    5.2569   -0.2973 H   0  0  0  0  0
    0.9432    6.1615    0.3170 H   0  0  0  0  0
    1.9714    7.2791   -0.5015 H   0  0  0  0  0
    1.3734    7.2611    2.4962 H   0  0  0  0  0
    3.1419    9.2819    1.0690 H   0  0  0  0  0
    2.8079    9.1594    2.7719 H   0  0  0  0  0
    5.0635    8.2571    2.1992 H   0  0  0  0  0
    4.0405    7.0620    2.9744 H   0  0  0  0  0
    5.2244    6.0385    1.1187 H   0  0  0  0  0
    5.6632    8.1128   -0.1245 H   0  0  0  0  0
    4.0115    8.1695   -0.7027 H   0  0  0  0  0
    4.3754    5.9741   -1.8882 H   0  0  0  0  0
    6.0456    5.9582   -1.3009 H   0  0  0  0  0
    5.9452    6.8055   -3.6113 H   0  0  0  0  0
    6.4346    8.1394   -2.5373 H   0  0  0  0  0
    4.7945    8.7138   -4.0209 H   0  0  0  0  0
    0.8927    9.1197    0.4121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 38  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
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263632

>  <PubChem CID>
44452445

>  <Formula>
C19H30O2

>  <Molecular Weight>
290.447000

>  <IUPAC Name>
(1R,3R,4R)-3-(4-tert-butylphenyl)-4-(3-hydroxypropyl)cyclohexan-1-ol

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C2CC(CCC2CCCO)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)[C@@H]2C[C@@H](CC[C@H]2CCCO)O

>  <InChI Std. ID>
InChI=1S/C19H30O2/c1-19(2,3)16-9-6-15(7-10-16)18-13-17(21)11-8-14(18)5-4-12-20/h6-7,9-10,14,17-18,20-21H,4-5,8,11-13H2,1-3H3/t14-,17-,18-/m1/s1

>  <InChI Key>
AEJNGEAONJHCIK-ZTFGCOKTSA-N

