
 CHEMBL1956413

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.3013   -0.6330    1.3422 C   0  0  0  0  0
    2.6761   -0.2235   -0.0865 C   0  0  0  0  0
    1.7218   -0.8489   -1.1026 C   0  0  0  0  0
    2.9361    1.2864   -0.1625 C   0  0  0  0  0
    1.9662    2.3102   -0.3313 C   0  0  0  0  0
    2.3749    3.6721   -0.2162 C   0  0  0  0  0
    3.7412    3.9739   -0.0132 C   0  0  0  0  0
    4.7274    2.9896    0.1102 C   0  0  0  0  0
    4.2912    1.6607    0.0379 C   0  0  0  0  0
    6.2159    3.3474    0.2680 C   0  0  0  0  0
    6.4335    4.6878    1.0082 C   0  0  0  0  0
    7.0086    2.2803    1.0590 C   0  0  0  0  0
    6.8285    3.4635   -1.1419 C   0  0  0  0  0
    1.4334    4.8148   -0.2923 C   0  0  0  0  0
    0.3642    4.9393    0.6141 C   0  0  0  0  0
   -0.5417    6.0022    0.5227 C   0  0  0  0  0
   -0.3647    6.9777   -0.4600 C   0  0  0  0  0
    0.7066    6.8902   -1.3470 C   0  0  0  0  0
    1.5923    5.8137   -1.2678 C   0  0  0  0  0
   -1.9541    6.0764    1.6076 S   0  0  0  0  0
   -1.2156    7.0205    2.9628 C   0  0  0  0  0
    0.5216    2.0030   -0.6572 C   0  0  0  0  0
   -0.1481    1.5048    0.4890 O   0  0  0  0  0
    3.0647   -0.3083    2.0584 H   0  0  0  0  0
    2.2146   -1.7220    1.4226 H   0  0  0  0  0
    1.3489   -0.1981    1.6573 H   0  0  0  0  0
    3.6360   -0.7160   -0.3015 H   0  0  0  0  0
    0.6722   -0.7151   -0.8273 H   0  0  0  0  0
    1.8847   -1.9324   -1.1484 H   0  0  0  0  0
    1.8877   -0.4492   -2.1080 H   0  0  0  0  0
    4.0188    5.0238    0.0492 H   0  0  0  0  0
    5.0225    0.8615    0.1429 H   0  0  0  0  0
    6.0675    5.5446    0.4324 H   0  0  0  0  0
    7.4997    4.8728    1.1873 H   0  0  0  0  0
    5.9280    4.6903    1.9808 H   0  0  0  0  0
    7.0767    1.3288    0.5205 H   0  0  0  0  0
    6.5486    2.0867    2.0350 H   0  0  0  0  0
    8.0412    2.6047    1.2368 H   0  0  0  0  0
    6.7385    2.5219   -1.6969 H   0  0  0  0  0
    7.8935    3.7182   -1.0924 H   0  0  0  0  0
    6.3290    4.2400   -1.7335 H   0  0  0  0  0
    0.2267    4.1794    1.3828 H   0  0  0  0  0
   -1.0628    7.8068   -0.5464 H   0  0  0  0  0
    0.8449    7.6520   -2.1094 H   0  0  0  0  0
    2.4111    5.7515   -1.9824 H   0  0  0  0  0
   -1.9687    7.1765    3.7403 H   0  0  0  0  0
   -0.8747    7.9975    2.6095 H   0  0  0  0  0
   -0.3740    6.4756    3.3979 H   0  0  0  0  0
    0.4489    1.2916   -1.4812 H   0  0  0  0  0
   -0.0254    2.8764   -1.0214 H   0  0  0  0  0
   -1.0894    1.4477    0.2563 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 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956413

>  <PubChem CID>
57402678

>  <Formula>
C21H28OS

>  <Molecular Weight>
328.514000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC(=CC=C2)SC)CO

>  <Isomeric SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC(=CC=C2)SC)CO

>  <InChI Std. ID>
InChI=1S/C21H28OS/c1-14(2)18-11-16(21(3,4)5)12-19(20(18)13-22)15-8-7-9-17(10-15)23-6/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
FCZVDWWPWKSMOW-UHFFFAOYSA-N

