
 CHEMBL1956427

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.8000   -0.4525    0.9670 C   0  0  0  0  0
    2.2555   -0.3898    0.5936 C   0  0  0  0  0
    3.1126    0.6237    1.0510 C   0  0  0  0  0
    4.4886    0.5457    0.7543 C   0  0  0  0  0
    5.0428   -0.4776   -0.0420 C   0  0  0  0  0
    4.1488   -1.4376   -0.5342 C   0  0  0  0  0
    2.7908   -1.4187   -0.1903 C   0  0  0  0  0
    6.5002   -0.4818   -0.3777 C   0  0  0  0  0
    7.0993    0.7625   -0.6974 C   0  0  0  0  0
    8.4630    0.9229   -0.9815 C   0  0  0  0  0
    9.2180   -0.2470   -1.0911 C   0  0  0  0  0
    8.6871   -1.5247   -0.8188 C   0  0  0  0  0
    7.3331   -1.6363   -0.3867 C   0  0  0  0  0
    6.8112   -2.9852    0.0669 C   0  0  0  0  0
    6.4939   -3.8149   -1.0461 O   0  0  0  0  0
    9.6068   -2.7356   -1.0015 C   0  0  0  0  0
   10.0840   -2.8637   -2.4543 C   0  0  0  0  0
   10.7978   -2.6934   -0.0390 C   0  0  0  0  0
    9.0908    2.3116   -1.1971 C   0  0  0  0  0
    8.3589    3.4201   -0.4022 C   0  0  0  0  0
   10.5679    2.3598   -0.7354 C   0  0  0  0  0
    9.0285    2.6547   -2.6954 C   0  0  0  0  0
    2.6008    1.8044    1.8306 C   0  0  0  0  0
    0.3773    0.5372    1.1595 H   0  0  0  0  0
    0.6757   -1.0676    1.8642 H   0  0  0  0  0
    0.2110   -0.8927    0.1555 H   0  0  0  0  0
    5.1439    1.3189    1.1540 H   0  0  0  0  0
    4.4909   -2.2350   -1.1874 H   0  0  0  0  0
    2.1494   -2.2200   -0.5524 H   0  0  0  0  0
    6.4572    1.6406   -0.7193 H   0  0  0  0  0
   10.2603   -0.1788   -1.3943 H   0  0  0  0  0
    5.9335   -2.9058    0.7129 H   0  0  0  0  0
    7.5559   -3.4965    0.6868 H   0  0  0  0  0
    6.6964   -3.3111   -1.8529 H   0  0  0  0  0
    9.0674   -3.6614   -0.7881 H   0  0  0  0  0
   10.7165   -2.0237   -2.7606 H   0  0  0  0  0
    9.2319   -2.9087   -3.1420 H   0  0  0  0  0
   10.6694   -3.7803   -2.5867 H   0  0  0  0  0
   11.4637   -1.8477   -0.2416 H   0  0  0  0  0
   11.3936   -3.6087   -0.1264 H   0  0  0  0  0
   10.4581   -2.6116    0.9990 H   0  0  0  0  0
    7.3431    3.5960   -0.7721 H   0  0  0  0  0
    8.8854    4.3789   -0.4824 H   0  0  0  0  0
    8.2930    3.1672    0.6630 H   0  0  0  0  0
   11.2203    1.7402   -1.3598 H   0  0  0  0  0
   10.6703    2.0195    0.3021 H   0  0  0  0  0
   10.9681    3.3790   -0.7907 H   0  0  0  0  0
    9.5743    1.9193   -3.2979 H   0  0  0  0  0
    9.4687    3.6388   -2.8937 H   0  0  0  0  0
    7.9945    2.6734   -3.0585 H   0  0  0  0  0
    3.4003    2.5192    2.0510 H   0  0  0  0  0
    2.1661    1.4805    2.7795 H   0  0  0  0  0
    1.8481    2.3428    1.2440 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956427

>  <PubChem CID>
57395757

>  <Formula>
C22H30O

>  <Molecular Weight>
310.481000

>  <IUPAC Name>
[4-tert-butyl-2-(3,4-dimethylphenyl)-6-propan-2-ylphenyl]methanol

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C)C

>  <InChI Std. ID>
InChI=1S/C22H30O/c1-14(2)19-11-18(22(5,6)7)12-20(21(19)13-23)17-9-8-15(3)16(4)10-17/h8-12,14,23H,13H2,1-7H3

>  <InChI Key>
XGJTXYKEBKDNCR-UHFFFAOYSA-N

