
 CHEMBL195657

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.5628   -1.4616    0.3106 C   0  0  0  0  0
    3.7706   -0.5111    1.2282 C   0  0  0  0  0
    2.2702   -0.8770    1.1381 C   0  0  0  0  0
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    5.1273    1.6713    1.3142 C   0  0  0  0  0
    5.3744    2.9930    0.9241 C   0  0  0  0  0
    4.5548    3.6301   -0.0155 C   0  0  0  0  0
    3.5006    2.8995   -0.5748 C   0  0  0  0  0
    3.2591    1.5763   -0.1844 C   0  0  0  0  0
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    4.4720    6.0188    0.8035 C   0  0  0  0  0
    3.0885    5.8917    1.3047 N   0  0  0  0  0
    2.8567    6.7886    2.4470 C   0  0  0  0  0
    1.3838    6.7346    2.8801 C   0  0  0  0  0
    1.0692    7.6270    4.0648 C   0  0  0  0  0
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    1.3513    9.5458    2.7162 O   0  0  0  0  0
    1.8477   10.8792    2.6930 C   0  0  0  0  0
    6.1730    5.2719   -0.9690 N   0  0  0  0  0
    6.4098    4.4561   -2.1898 C   0  0  0  0  0
    5.6461    4.9047   -3.4619 C   0  0  0  0  0
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    6.4903    6.6677   -1.3501 C   0  0  0  0  0
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    5.0658    6.5197   -7.4105 C   0  0  0  0  0
    4.4892    7.7768   -7.5250 C   0  0  0  0  0
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    4.7980    8.0930   -5.1459 C   0  0  0  0  0
    5.6411   -1.2727    0.3723 H   0  0  0  0  0
    4.2688   -1.3433   -0.7388 H   0  0  0  0  0
    4.3939   -2.5089    0.5860 H   0  0  0  0  0
    1.9095   -0.8974    0.1040 H   0  0  0  0  0
    1.6537   -0.1646    1.6986 H   0  0  0  0  0
    2.0800   -1.8758    1.5496 H   0  0  0  0  0
    5.2795   -0.7185    2.8275 H   0  0  0  0  0
    3.8954   -1.7786    3.0173 H   0  0  0  0  0
    3.7296   -0.0536    3.3758 H   0  0  0  0  0
    5.8078    1.2304    2.0376 H   0  0  0  0  0
    6.2219    3.5238    1.3539 H   0  0  0  0  0
    2.8505    3.3559   -1.3182 H   0  0  0  0  0
    2.4338    1.0579   -0.6652 H   0  0  0  0  0
    4.0633    5.3468   -1.2067 H   0  0  0  0  0
    4.6007    7.0635    0.5039 H   0  0  0  0  0
    5.1809    5.8154    1.6162 H   0  0  0  0  0
    2.9318    4.9249    1.5970 H   0  0  0  0  0
    3.1261    7.8125    2.1651 H   0  0  0  0  0
    3.5005    6.5001    3.2870 H   0  0  0  0  0
    1.1185    5.6979    3.1257 H   0  0  0  0  0
    0.7289    7.0178    2.0453 H   0  0  0  0  0
    0.7640    5.9590    5.4165 H   0  0  0  0  0
    0.1835    7.3657    7.3551 H   0  0  0  0  0
    0.1283    9.8344    7.1329 H   0  0  0  0  0
    0.6595   10.8968    4.9922 H   0  0  0  0  0
    2.2647   11.0621    1.6979 H   0  0  0  0  0
    2.6531   11.0238    3.4216 H   0  0  0  0  0
    1.0377   11.5977    2.8524 H   0  0  0  0  0
    6.2127    3.3946   -2.0044 H   0  0  0  0  0
    7.4863    4.4994   -2.4079 H   0  0  0  0  0
    6.0203    4.2735   -4.2731 H   0  0  0  0  0
    4.5740    4.7012   -3.3528 H   0  0  0  0  0
    6.1238    8.2130   -2.7759 H   0  0  0  0  0
    4.6491    7.3368   -2.3072 H   0  0  0  0  0
    7.5624    6.7088   -1.5903 H   0  0  0  0  0
    6.3850    7.3466   -0.4986 H   0  0  0  0  0
    5.9920    5.0872   -6.1463 H   0  0  0  0  0
    5.1906    5.8957   -8.2914 H   0  0  0  0  0
    4.1542    8.1422   -8.4912 H   0  0  0  0  0
    3.9206    9.5580   -6.4668 H   0  0  0  0  0
    4.6640    8.7611   -4.3015 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 37  1  0  0  0
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  2  5  1  0  0  0
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 35 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195657

>  <PubChem CID>
44401256

>  <Formula>
C31H41N3O

>  <Molecular Weight>
471.689000

>  <IUPAC Name>
2-(4-tert-butylphenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(CNCCC2=CC=CC=C2OC)N3CCN(CC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(CNCCC2=CC=CC=C2OC)N3CCN(CC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H41N3O/c1-31(2,3)27-16-14-25(15-17-27)29(24-32-19-18-26-10-8-9-13-30(26)35-4)34-22-20-33(21-23-34)28-11-6-5-7-12-28/h5-17,29,32H,18-24H2,1-4H3

>  <InChI Key>
BIKFSSUQPVPOTQ-UHFFFAOYSA-N

