
 CHEMBL1956419

 55 56  0  0  0  0  0  0  0  0999 V2000
    3.5429   -1.1378   -0.9903 C   0  0  0  0  0
    2.4614   -0.2471   -0.3607 C   0  0  0  0  0
    2.1030   -0.7832    1.0314 C   0  0  0  0  0
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    3.5846    3.8906    0.1683 C   0  0  0  0  0
    4.5763    2.9009    0.2516 C   0  0  0  0  0
    4.1587    1.5787    0.0858 C   0  0  0  0  0
    6.0445    3.2910    0.4962 C   0  0  0  0  0
    6.5219    4.1964   -0.6637 C   0  0  0  0  0
    6.1835    4.0564    1.8275 C   0  0  0  0  0
    7.0132    2.0876    0.5526 C   0  0  0  0  0
    1.2912    4.7843   -0.1901 C   0  0  0  0  0
    1.6788    6.0415   -0.7175 C   0  0  0  0  0
    0.8754    7.2009   -0.6603 C   0  0  0  0  0
   -0.3981    7.0384   -0.0984 C   0  0  0  0  0
   -0.8245    5.8143    0.4195 C   0  0  0  0  0
    0.0251    4.7109    0.4011 C   0  0  0  0  0
    1.3380    8.4541   -1.0717 N   0  0  0  0  0
    2.7083    8.6103   -1.5477 C   0  0  0  0  0
    0.3738    9.4423   -1.5496 C   0  0  0  0  0
    0.5166    1.9486   -1.0462 C   0  0  0  0  0
   -0.3398    1.3786   -0.0648 O   0  0  0  0  0
    3.8910   -0.7268   -1.9431 H   0  0  0  0  0
    3.1433   -2.1398   -1.1815 H   0  0  0  0  0
    4.4104   -1.2652   -0.3339 H   0  0  0  0  0
    1.5835   -0.3686   -1.0008 H   0  0  0  0  0
    2.9493   -0.7059    1.7235 H   0  0  0  0  0
    1.8080   -1.8369    0.9771 H   0  0  0  0  0
    1.2685   -0.2302    1.4734 H   0  0  0  0  0
    3.8698    4.9202    0.3832 H   0  0  0  0  0
    4.8768    0.7776    0.2283 H   0  0  0  0  0
    6.4138    3.6885   -1.6304 H   0  0  0  0  0
    7.5780    4.4676   -0.5469 H   0  0  0  0  0
    5.9545    5.1322   -0.7210 H   0  0  0  0  0
    5.8169    3.4550    2.6672 H   0  0  0  0  0
    5.6242    4.9977    1.8264 H   0  0  0  0  0
    7.2311    4.3089    2.0287 H   0  0  0  0  0
    6.7667    1.4101    1.3779 H   0  0  0  0  0
    8.0471    2.4193    0.7054 H   0  0  0  0  0
    6.9965    1.5110   -0.3801 H   0  0  0  0  0
    2.6575    6.1049   -1.1844 H   0  0  0  0  0
   -1.0814    7.8772   -0.0083 H   0  0  0  0  0
   -1.8111    5.7311    0.8677 H   0  0  0  0  0
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    3.4278    8.2126   -0.8225 H   0  0  0  0  0
    2.9624    9.6690   -1.6731 H   0  0  0  0  0
    2.8484    8.1149   -2.5141 H   0  0  0  0  0
   -0.3289    9.7358   -0.7628 H   0  0  0  0  0
   -0.1814    9.0599   -2.4132 H   0  0  0  0  0
    0.8751   10.3663   -1.8609 H   0  0  0  0  0
    0.6092    1.2506   -1.8850 H   0  0  0  0  0
    0.0201    2.8216   -1.4780 H   0  0  0  0  0
    0.0941    1.4923    0.7975 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
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 11 35  1  0  0  0
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 12 37  1  0  0  0
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 12 39  1  0  0  0
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 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1956419

>  <PubChem CID>
57395754

>  <Formula>
C22H31NO

>  <Molecular Weight>
325.496000

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

>  <XlogP>
5.6

>  <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)N(C)C)CO

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

>  <InChI Std. ID>
InChI=1S/C22H31NO/c1-15(2)19-12-17(22(3,4)5)13-20(21(19)14-24)16-9-8-10-18(11-16)23(6)7/h8-13,15,24H,14H2,1-7H3

>  <InChI Key>
GERNXALRDMYNPZ-UHFFFAOYSA-N

