
 CHEMBL298759

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.0432    0.4346    0.4805 C   0  0  0  0  0
    2.8152    1.3013   -0.6276 O   0  0  0  0  0
    3.8370    2.1741   -0.9206 C   0  0  0  0  0
    5.1580    1.7752   -1.1769 C   0  0  0  0  0
    6.1112    2.7359   -1.5359 C   0  0  0  0  0
    5.7641    4.0823   -1.6413 C   0  0  0  0  0
    4.4402    4.5169   -1.4080 C   0  0  0  0  0
    4.0341    5.8689   -1.5332 C   0  0  0  0  0
    2.7154    6.2647   -1.3112 C   0  0  0  0  0
    1.7674    5.3211   -0.9551 C   0  0  0  0  0
    2.1392    3.9825   -0.8243 C   0  0  0  0  0
    3.4664    3.5456   -1.0473 C   0  0  0  0  0
    7.1725    5.2679   -2.1414 Br  0  0  0  0  0
    5.6132    0.3575   -1.1902 C   0  0  0  0  0
    4.9421   -0.5256   -1.7029 O   0  0  0  0  0
    6.8523    0.1462   -0.6142 N   0  0  0  0  0
    7.4834   -1.1662   -0.6160 C   0  0  0  0  0
    8.9884   -1.0950   -0.2762 C   0  0  0  0  0
    9.1880   -0.6092    1.1612 C   0  0  0  0  0
   10.6115   -1.0059    1.4711 C   0  0  0  0  0
   10.8326   -2.2704    0.6589 C   0  0  0  0  0
    9.6910   -2.4006   -0.2744 N   0  0  0  0  0
   10.2094   -2.7414   -1.6107 C   0  0  0  0  0
   10.7449   -4.2036   -1.5945 C   0  0  0  0  0
   10.0889   -4.3662   -2.9809 C   0  0  0  0  0
    9.0901   -3.2762   -2.5372 C   0  0  0  0  0
    2.1633    0.4841    1.1306 H   0  0  0  0  0
    3.9187    0.7039    1.0808 H   0  0  0  0  0
    3.1290   -0.5951    0.1230 H   0  0  0  0  0
    7.1250    2.4273   -1.7837 H   0  0  0  0  0
    4.7429    6.6427   -1.8181 H   0  0  0  0  0
    2.4361    7.3093   -1.4246 H   0  0  0  0  0
    0.7364    5.6195   -0.7825 H   0  0  0  0  0
    1.3685    3.2643   -0.5499 H   0  0  0  0  0
    7.2392    0.8694   -0.0226 H   0  0  0  0  0
    7.3245   -1.5912   -1.6102 H   0  0  0  0  0
    6.9424   -1.7959    0.1001 H   0  0  0  0  0
    9.4879   -0.3875   -0.9538 H   0  0  0  0  0
    8.5015   -1.1156    1.8514 H   0  0  0  0  0
    9.0435    0.4704    1.2679 H   0  0  0  0  0
   11.2973   -0.2191    1.1340 H   0  0  0  0  0
   10.7707   -1.1611    2.5423 H   0  0  0  0  0
   11.8079   -2.2095    0.1595 H   0  0  0  0  0
   10.8545   -3.1480    1.3139 H   0  0  0  0  0
   10.8856   -2.0150   -2.0795 H   0  0  0  0  0
   10.3081   -4.8659   -0.8355 H   0  0  0  0  0
   11.8326   -4.3144   -1.5745 H   0  0  0  0  0
   10.7344   -4.0672   -3.8146 H   0  0  0  0  0
    9.6588   -5.3476   -3.1944 H   0  0  0  0  0
    8.7673   -2.5959   -3.3300 H   0  0  0  0  0
    8.2077   -3.6941   -2.0385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  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 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298759

>  <PubChem CID>
10525997

>  <Formula>
C21H25BrN2O2

>  <Molecular Weight>
417.347000

>  <IUPAC Name>
4-bromo-N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-1-methoxynaphthalene-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NCC3CCCN3C4CCC4

>  <Isomeric SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NC[C@@H]3CCCN3C4CCC4

>  <InChI Std. ID>
InChI=1S/C21H25BrN2O2/c1-26-20-17-10-3-2-9-16(17)19(22)12-18(20)21(25)23-13-15-8-5-11-24(15)14-6-4-7-14/h2-3,9-10,12,14-15H,4-8,11,13H2,1H3,(H,23,25)/t15-/m0/s1

>  <InChI Key>
AFSSAOBKLVREBP-HNNXBMFYSA-N

