
 CHEMBL199548

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.6920   -2.0424   -0.3448 C   0  0  0  0  0
    3.6470   -1.0990    0.2918 C   0  0  0  0  0
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    4.7189    0.9938   -0.5669 C   0  0  0  0  0
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    7.3406    5.6786   -8.4952 N   0  0  0  0  0
    4.2250    3.0946    0.5406 O   0  0  0  0  0
    5.5758   -2.1469    0.2954 H   0  0  0  0  0
    5.0267   -1.6898   -1.3260 H   0  0  0  0  0
    4.2737   -3.0448   -0.4949 H   0  0  0  0  0
    2.7792   -0.7038   -1.6916 H   0  0  0  0  0
    1.7486   -0.1955   -0.3494 H   0  0  0  0  0
    1.9091   -1.9119   -0.7600 H   0  0  0  0  0
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    0.4620   -1.9225    1.3562 H   0  0  0  0  0
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    3.5364   -0.0628    3.7242 H   0  0  0  0  0
    3.6144    0.7924    1.1130 H   0  0  0  0  0
    3.8631    1.1460   -1.2274 H   0  0  0  0  0
    5.5021    0.4632   -1.1159 H   0  0  0  0  0
    6.0826    2.2289    0.5746 H   0  0  0  0  0
    6.5639    2.5460   -1.8318 H   0  0  0  0  0
    3.8517    2.9075   -2.3801 H   0  0  0  0  0
    5.1428    3.4894   -3.4072 H   0  0  0  0  0
    4.3630    5.5837   -3.0307 H   0  0  0  0  0
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    4.8458    5.6412   -0.1275 H   0  0  0  0  0
    8.4029    4.0666   -1.3791 H   0  0  0  0  0
    8.0548    5.7470   -1.1597 H   0  0  0  0  0
    7.1673    7.1462   -3.0423 H   0  0  0  0  0
    7.0416    7.4404   -5.4782 H   0  0  0  0  0
    8.0209    3.2769   -6.0332 H   0  0  0  0  0
    8.1442    2.9783   -3.5945 H   0  0  0  0  0
    4.6779    3.8518    0.9528 H   0  0  0  0  0
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  2 15  1  0  0  0
  2  4  1  0  0  0
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  4  5  1  0  0  0
  4 39  1  0  0  0
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  5 14  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL199548

>  <PubChem CID>
44405873

>  <Formula>
C28H33N3O

>  <Molecular Weight>
427.592000

>  <IUPAC Name>
4-[[(2R)-2-[(1R)-1-hydroxy-2-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]ethyl]pyrrolidin-1-yl]methyl]benzonitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(C3CCCN3CC4=CC=C(C=C4)C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H]([C@H]3CCCN3CC4=CC=C(C=C4)C#N)O

>  <InChI Std. ID>
InChI=1S/C28H33N3O/c1-28(2,17-23-13-14-24-6-3-4-7-25(24)16-23)30-19-27(32)26-8-5-15-31(26)20-22-11-9-21(18-29)10-12-22/h3-4,6-7,9-14,16,26-27,30,32H,5,8,15,17,19-20H2,1-2H3/t26-,27-/m1/s1

>  <InChI Key>
AQUDJFYMRIDORP-KAYWLYCHSA-N

