
 CHEMBL27835

 69 72  0  0  0  0  0  0  0  0999 V2000
    4.2143   -0.6976    2.8879 C   0  0  0  0  0
    3.2766   -1.8381    3.2671 C   0  0  0  0  0
    2.5822   -1.5606    4.6044 C   0  0  0  0  0
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    3.6601    0.2338    2.7215 H   0  0  0  0  0
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    0.5272   -2.0478    5.1925 H   0  0  0  0  0
    0.3102   -3.0160    2.6612 H   0  0  0  0  0
    0.3553   -1.2438    2.9293 H   0  0  0  0  0
    0.0026   -1.1032    0.7540 H   0  0  0  0  0
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    0.7263   -4.5680   -2.7079 H   0  0  0  0  0
    2.4259   -4.2017   -0.9963 H   0  0  0  0  0
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   -6.8806   -5.2013   -6.5998 H   0  0  0  0  0
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  -11.8475   -5.9602   -5.1216 H   0  0  0  0  0
  -12.7655   -5.0113   -6.3146 H   0  0  0  0  0
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  -10.9809   -9.1684   -8.5318 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 37  1  0  0  0
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  4  5  1  0  0  0
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  5 42  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
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  9 14  1  0  0  0
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 32 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27835

>  <PubChem CID>
44275558

>  <Formula>
C27H37N3O2

>  <Molecular Weight>
435.612000

>  <IUPAC Name>
[4-[4-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCN4CCC(C4)N(C)C

>  <Isomeric SMILES>
CC1CCCN1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCN4CC[C@@H](C4)N(C)C

>  <InChI Std. ID>
InChI=1S/C27H37N3O2/c1-21-6-4-17-30(21)27(31)24-9-7-22(8-10-24)23-11-13-26(14-12-23)32-19-5-16-29-18-15-25(20-29)28(2)3/h7-14,21,25H,4-6,15-20H2,1-3H3/t21?,25-/m0/s1

>  <InChI Key>
AZDCRZSQRSOKCG-QBGQUKIHSA-N

