
 CHEMBL53320

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.9321   -1.5613    4.2041 C   0  0  0  0  0
    4.9248   -1.2426    3.2354 O   0  0  0  0  0
    4.5556    0.0868    3.2279 C   0  0  0  0  0
    4.7246    0.8127    2.0345 C   0  0  0  0  0
    4.3500    2.1600    1.9992 C   0  0  0  0  0
    3.8211    2.7868    3.1258 C   0  0  0  0  0
    3.5979    2.0743    4.3262 C   0  0  0  0  0
    3.0427    2.6715    5.4850 C   0  0  0  0  0
    2.7784    1.9421    6.6414 C   0  0  0  0  0
    3.0390    0.5828    6.6619 C   0  0  0  0  0
    3.5925   -0.0298    5.5382 C   0  0  0  0  0
    3.9299    0.6898    4.3645 C   0  0  0  0  0
    3.3905    4.6353    2.9234 Br  0  0  0  0  0
    5.2750    0.2752    0.7525 C   0  0  0  0  0
    4.9735    0.8170   -0.3078 O   0  0  0  0  0
    6.1476   -0.7819    0.8193 N   0  0  0  0  0
    6.8033   -1.3289   -0.3533 C   0  0  0  0  0
    8.3084   -1.1176   -0.3261 C   0  0  0  0  0
    8.8136   -2.2702   -1.1739 C   0  0  0  0  0
    8.0020   -3.4004   -0.7039 N   0  0  0  0  0
    6.6442   -2.8513   -0.4927 C   0  0  0  0  0
    8.0269   -4.5961   -1.5862 C   0  0  0  0  0
    9.4873   -5.0101   -1.8892 C   0  0  0  0  0
    9.6877   -6.2957   -2.6953 C   0  0  0  0  0
    9.4264   -7.5551   -1.8784 C   0  0  0  0  0
    7.9724   -8.0091   -1.8630 C   0  0  0  0  0
    6.9231   -6.9053   -1.8789 C   0  0  0  0  0
    7.2088   -5.7388   -0.9344 C   0  0  0  0  0
    5.5271   -2.2977    4.9048 H   0  0  0  0  0
    6.3143   -0.6932    4.7514 H   0  0  0  0  0
    6.7712   -2.0334    3.6842 H   0  0  0  0  0
    4.4812    2.7273    1.0780 H   0  0  0  0  0
    2.7943    3.7313    5.5040 H   0  0  0  0  0
    2.3513    2.4334    7.5114 H   0  0  0  0  0
    2.8078   -0.0042    7.5469 H   0  0  0  0  0
    3.7434   -1.1061    5.5862 H   0  0  0  0  0
    6.3253   -1.2122    1.7151 H   0  0  0  0  0
    6.4035   -0.8539   -1.2580 H   0  0  0  0  0
    8.7048   -1.1883    0.6953 H   0  0  0  0  0
    8.5975   -0.1428   -0.7317 H   0  0  0  0  0
    8.6413   -2.0629   -2.2377 H   0  0  0  0  0
    9.8838   -2.4263   -1.0066 H   0  0  0  0  0
    5.9764   -3.0566   -1.3384 H   0  0  0  0  0
    6.2038   -3.2939    0.4076 H   0  0  0  0  0
    7.5546   -4.3325   -2.5430 H   0  0  0  0  0
   10.0538   -5.0841   -0.9514 H   0  0  0  0  0
    9.9642   -4.2115   -2.4721 H   0  0  0  0  0
    9.0953   -6.2814   -3.6172 H   0  0  0  0  0
   10.7397   -6.3191   -3.0084 H   0  0  0  0  0
   10.0292   -8.3768   -2.2854 H   0  0  0  0  0
    9.7777   -7.4123   -0.8489 H   0  0  0  0  0
    7.7917   -8.6598   -2.7281 H   0  0  0  0  0
    7.8196   -8.6415   -0.9791 H   0  0  0  0  0
    6.7795   -6.5373   -2.9022 H   0  0  0  0  0
    5.9659   -7.3611   -1.5941 H   0  0  0  0  0
    6.2257   -5.3572   -0.6345 H   0  0  0  0  0
    7.6922   -6.0877   -0.0134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
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 19 20  1  0  0  0
 19 41  1  0  0  0
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 20 21  1  0  0  0
 20 22  1  0  0  0
 21 43  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
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 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53320

>  <PubChem CID>
10741970

>  <Formula>
C23H29BrN2O2

>  <Molecular Weight>
445.401000

>  <IUPAC Name>
4-bromo-N-[(3R)-1-cycloheptylpyrrolidin-3-yl]-1-methoxynaphthalene-2-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NC3CCN(C3)C4CCCCCC4

>  <Isomeric SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)N[C@@H]3CCN(C3)C4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C23H29BrN2O2/c1-28-22-19-11-7-6-10-18(19)21(24)14-20(22)23(27)25-16-12-13-26(15-16)17-8-4-2-3-5-9-17/h6-7,10-11,14,16-17H,2-5,8-9,12-13,15H2,1H3,(H,25,27)/t16-/m1/s1

>  <InChI Key>
CJONMKUBCIENBK-MRXNPFEDSA-N

