
 CHEMBL54667

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.9646   -0.8223    4.1157 C   0  0  0  0  0
    5.0082   -0.5863    3.0760 O   0  0  0  0  0
    4.7356    0.7477    2.8571 C   0  0  0  0  0
    4.9861    1.2682    1.5759 C   0  0  0  0  0
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    4.1854    3.4420    2.3146 C   0  0  0  0  0
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    3.3370    3.7471    4.6288 C   0  0  0  0  0
    2.9954    3.2267    5.8747 C   0  0  0  0  0
    3.1676    1.8764    6.1178 C   0  0  0  0  0
    3.7107    1.0589    5.1250 C   0  0  0  0  0
    4.1240    1.5613    3.8652 C   0  0  0  0  0
    3.8826    5.2583    1.8105 Br  0  0  0  0  0
    5.5369    0.5144    0.4136 C   0  0  0  0  0
    5.2858    0.9086   -0.7241 O   0  0  0  0  0
    6.3577   -0.5589    0.6498 N   0  0  0  0  0
    7.0646   -1.2323   -0.4246 C   0  0  0  0  0
    8.5715   -1.0794   -0.3167 C   0  0  0  0  0
    9.0627   -2.2660   -1.1237 C   0  0  0  0  0
    8.1871   -3.3597   -0.6788 N   0  0  0  0  0
    6.8523   -2.7517   -0.4707 C   0  0  0  0  0
    8.1650   -4.5402   -1.5816 C   0  0  0  0  0
    9.6058   -5.0223   -1.8793 C   0  0  0  0  0
    9.7430   -6.2872   -2.7306 C   0  0  0  0  0
    9.4014   -7.5599   -1.9657 C   0  0  0  0  0
    7.9239   -7.9305   -1.9784 C   0  0  0  0  0
    6.9366   -6.7714   -1.9425 C   0  0  0  0  0
    7.2905   -5.6569   -0.9587 C   0  0  0  0  0
    5.4826   -1.3842    4.9215 H   0  0  0  0  0
    6.4219    0.0898    4.5140 H   0  0  0  0  0
    6.7604   -1.4546    3.7105 H   0  0  0  0  0
    4.8988    3.0248    0.3298 H   0  0  0  0  0
    3.1574    4.8083    4.4713 H   0  0  0  0  0
    2.5759    3.8761    6.6389 H   0  0  0  0  0
    2.8756    1.4534    7.0753 H   0  0  0  0  0
    3.7885   -0.0020    5.3482 H   0  0  0  0  0
    6.4924   -0.8734    1.5997 H   0  0  0  0  0
    6.7514   -0.8156   -1.3906 H   0  0  0  0  0
    8.9091   -1.1507    0.7252 H   0  0  0  0  0
    8.9217   -0.1244   -0.7212 H   0  0  0  0  0
    8.9443   -2.0648   -2.1963 H   0  0  0  0  0
   10.1171   -2.4661   -0.9106 H   0  0  0  0  0
    6.1507   -2.9811   -1.2819 H   0  0  0  0  0
    6.4261   -3.1270    0.4662 H   0  0  0  0  0
    7.7156   -4.2362   -2.5376 H   0  0  0  0  0
   10.1524   -5.1618   -0.9371 H   0  0  0  0  0
   10.1365   -4.2325   -2.4263 H   0  0  0  0  0
    9.1629   -6.2050   -3.6567 H   0  0  0  0  0
   10.7958   -6.3586   -3.0341 H   0  0  0  0  0
    9.9597   -8.3985   -2.4010 H   0  0  0  0  0
    9.7511   -7.4781   -0.9290 H   0  0  0  0  0
    7.7124   -8.5265   -2.8754 H   0  0  0  0  0
    7.7305   -8.5965   -1.1279 H   0  0  0  0  0
    6.8070   -6.3584   -2.9505 H   0  0  0  0  0
    5.9574   -7.1846   -1.6673 H   0  0  0  0  0
    6.3323   -5.2342   -0.6346 H   0  0  0  0  0
    7.7618   -6.0631   -0.0552 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
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  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
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  8  9  1  0  0  0
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  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL54667

>  <PubChem CID>
9889709

>  <Formula>
C23H29BrN2O2

>  <Molecular Weight>
445.401000

>  <IUPAC Name>
4-bromo-N-[(3S)-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-/m0/s1

>  <InChI Key>
CJONMKUBCIENBK-INIZCTEOSA-N

