
 CHEMBL1956415

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.2744   -1.0031   -1.3886 C   0  0  0  0  0
    2.5675   -0.3187   -0.2154 C   0  0  0  0  0
    2.8012   -1.0890    1.0890 C   0  0  0  0  0
    2.9818    1.1468   -0.0759 C   0  0  0  0  0
    2.0574    2.2154   -0.2047 C   0  0  0  0  0
    2.4898    3.5419    0.0574 C   0  0  0  0  0
    3.8522    3.7725    0.3519 C   0  0  0  0  0
    4.8020    2.7441    0.4256 C   0  0  0  0  0
    4.3338    1.4394    0.2152 C   0  0  0  0  0
    6.2926    3.0396    0.6693 C   0  0  0  0  0
    6.9556    3.2913   -0.7003 C   0  0  0  0  0
    6.5156    4.2853    1.5589 C   0  0  0  0  0
    7.0318    1.8708    1.3622 C   0  0  0  0  0
    1.5647    4.7013    0.0820 C   0  0  0  0  0
    0.5391    4.7382    1.0489 C   0  0  0  0  0
   -0.3583    5.8038    1.1180 C   0  0  0  0  0
   -0.2439    6.8622    0.2240 C   0  0  0  0  0
    0.7730    6.8602   -0.7319 C   0  0  0  0  0
    1.6865    5.7986   -0.7985 C   0  0  0  0  0
    2.6854    5.7460   -1.7396 O   0  0  0  0  0
    3.2728    7.0000   -2.0702 C   0  0  0  0  0
    0.6320    1.9556   -0.6405 C   0  0  0  0  0
   -0.1227    1.4421    0.4493 O   0  0  0  0  0
    3.0912   -0.4627   -2.3240 H   0  0  0  0  0
    2.9039   -2.0266   -1.5144 H   0  0  0  0  0
    4.3583   -1.0620   -1.2425 H   0  0  0  0  0
    1.4958   -0.3933   -0.4158 H   0  0  0  0  0
    3.8657   -1.1749    1.3355 H   0  0  0  0  0
    2.3980   -2.1053    1.0123 H   0  0  0  0  0
    2.3020   -0.5945    1.9303 H   0  0  0  0  0
    4.1569    4.8038    0.5158 H   0  0  0  0  0
    5.0306    0.6078    0.2691 H   0  0  0  0  0
    6.8591    2.4191   -1.3578 H   0  0  0  0  0
    8.0245    3.5067   -0.5901 H   0  0  0  0  0
    6.4971    4.1425   -1.2175 H   0  0  0  0  0
    5.9754    4.1955    2.5082 H   0  0  0  0  0
    6.1913    5.2092    1.0692 H   0  0  0  0  0
    7.5784    4.4194    1.7920 H   0  0  0  0  0
    6.5341    1.5849    2.2959 H   0  0  0  0  0
    8.0650    2.1450    1.6065 H   0  0  0  0  0
    7.0942    0.9828    0.7241 H   0  0  0  0  0
    0.4370    3.9147    1.7561 H   0  0  0  0  0
   -1.1463    5.8006    1.8661 H   0  0  0  0  0
   -0.9481    7.6887    0.2670 H   0  0  0  0  0
    0.8238    7.6905   -1.4295 H   0  0  0  0  0
    3.4653    7.6087   -1.1803 H   0  0  0  0  0
    2.6481    7.5418   -2.7875 H   0  0  0  0  0
    4.2362    6.8019   -2.5510 H   0  0  0  0  0
    0.6087    1.2408   -1.4706 H   0  0  0  0  0
    0.1375    2.8544   -1.0204 H   0  0  0  0  0
   -1.0339    1.3481    0.1278 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 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  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>
CHEMBL1956415

>  <PubChem CID>
57400906

>  <Formula>
C21H28O2

>  <Molecular Weight>
312.453000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC=CC=C2OC)CO

>  <Isomeric SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC=CC=C2OC)CO

>  <InChI Std. ID>
InChI=1S/C21H28O2/c1-14(2)17-11-15(21(3,4)5)12-18(19(17)13-22)16-9-7-8-10-20(16)23-6/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
OTDBVKIKXYCVDI-UHFFFAOYSA-N

