
 CHEMBL325818

 54 57  0  0  0  0  0  0  0  0999 V2000
    8.9876    2.8996   -4.3714 C   0  0  0  0  0
    7.7321    3.1770   -3.7400 O   0  0  0  0  0
    6.6452    2.6052   -4.3687 C   0  0  0  0  0
    5.8599    1.7046   -3.6283 C   0  0  0  0  0
    4.7133    1.1522   -4.2087 C   0  0  0  0  0
    4.3549    1.4655   -5.5177 C   0  0  0  0  0
    5.1123    2.3792   -6.2860 C   0  0  0  0  0
    4.7723    2.7248   -7.6177 C   0  0  0  0  0
    5.4978    3.6639   -8.3467 C   0  0  0  0  0
    6.5673    4.3072   -7.7522 C   0  0  0  0  0
    6.9260    3.9852   -6.4422 C   0  0  0  0  0
    6.2520    2.9918   -5.6891 C   0  0  0  0  0
    2.7785    0.6123   -6.1735 Br  0  0  0  0  0
    6.1306    1.2653   -2.2293 C   0  0  0  0  0
    5.1940    0.9284   -1.5128 O   0  0  0  0  0
    7.4367    1.1912   -1.8123 N   0  0  0  0  0
    7.7562    0.7623   -0.4688 C   0  0  0  0  0
    9.2457    0.6328   -0.1828 C   0  0  0  0  0
   10.0017   -0.3468   -1.0717 C   0  0  0  0  0
   11.4313    0.1479   -0.9392 C   0  0  0  0  0
   11.2636    1.6023   -1.0339 N   0  0  0  0  0
   10.0341    1.9406   -0.2960 C   0  0  0  0  0
   12.4171    2.3542   -0.5235 C   0  0  0  0  0
   13.7062    2.0928   -1.2719 C   0  0  0  0  0
   14.8429    1.6392   -0.5856 C   0  0  0  0  0
   16.0430    1.4228   -1.2646 C   0  0  0  0  0
   16.1206    1.6583   -2.6356 C   0  0  0  0  0
   14.9989    2.1096   -3.3291 C   0  0  0  0  0
   13.7982    2.3282   -2.6512 C   0  0  0  0  0
    9.3891    3.8230   -4.7980 H   0  0  0  0  0
    8.9297    2.1177   -5.1357 H   0  0  0  0  0
    9.6907    2.5738   -3.5994 H   0  0  0  0  0
    4.0995    0.4623   -3.6297 H   0  0  0  0  0
    3.9202    2.2661   -8.1149 H   0  0  0  0  0
    5.2082    3.9031   -9.3665 H   0  0  0  0  0
    7.1230    5.0634   -8.3004 H   0  0  0  0  0
    7.7452    4.5480   -6.0052 H   0  0  0  0  0
    8.1474    1.6252   -2.3845 H   0  0  0  0  0
    7.2620   -0.2029   -0.3015 H   0  0  0  0  0
    7.3013    1.4797    0.2244 H   0  0  0  0  0
    9.3474    0.2761    0.8528 H   0  0  0  0  0
    9.6734   -0.2920   -2.1164 H   0  0  0  0  0
    9.8906   -1.3814   -0.7323 H   0  0  0  0  0
   11.8470   -0.1547    0.0306 H   0  0  0  0  0
   12.0632   -0.2523   -1.7379 H   0  0  0  0  0
   10.2372    2.3197    0.7135 H   0  0  0  0  0
    9.4912    2.7221   -0.8372 H   0  0  0  0  0
   12.5629    2.1468    0.5452 H   0  0  0  0  0
   12.2118    3.4299   -0.6043 H   0  0  0  0  0
   14.8014    1.4531    0.4851 H   0  0  0  0  0
   16.9175    1.0727   -0.7226 H   0  0  0  0  0
   17.0557    1.4907   -3.1632 H   0  0  0  0  0
   15.0592    2.2924   -4.3985 H   0  0  0  0  0
   12.9270    2.6787   -3.1998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  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 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325818

>  <PubChem CID>
44340376

>  <Formula>
C24H25BrN2O2

>  <Molecular Weight>
453.380000

>  <IUPAC Name>
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NCC3CCN(C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NC[C@@H]3CCN(C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H25BrN2O2/c1-29-23-20-10-6-5-9-19(20)22(25)13-21(23)24(28)26-14-18-11-12-27(16-18)15-17-7-3-2-4-8-17/h2-10,13,18H,11-12,14-16H2,1H3,(H,26,28)/t18-/m0/s1

>  <InChI Key>
CNAWUGXPLJMOSN-SFHVURJKSA-N

