
 CHEMBL50517

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.8044    1.9007    2.8820 C   0  0  0  0  0
    4.3470    1.4812    1.5894 O   0  0  0  0  0
    3.4660    0.4246    1.7038 C   0  0  0  0  0
    3.9235   -0.8878    1.5052 C   0  0  0  0  0
    3.0096   -1.9420    1.6141 C   0  0  0  0  0
    1.6644   -1.7043    1.8977 C   0  0  0  0  0
    1.1754   -0.3904    2.0790 C   0  0  0  0  0
   -0.1817   -0.0999    2.3691 C   0  0  0  0  0
   -0.6391    1.2068    2.5262 C   0  0  0  0  0
    0.2427    2.2646    2.3793 C   0  0  0  0  0
    1.5833    2.0097    2.0901 C   0  0  0  0  0
    2.0875    0.6943    1.9571 C   0  0  0  0  0
    0.5476   -3.2459    1.9967 Br  0  0  0  0  0
    5.3264   -1.2858    1.1805 C   0  0  0  0  0
    5.6630   -2.4548    1.3401 O   0  0  0  0  0
    6.1779   -0.3318    0.6730 N   0  0  0  0  0
    7.4932   -0.6877    0.1608 C   0  0  0  0  0
    8.6427   -0.4734    1.1679 C   0  0  0  0  0
    8.4707   -1.2800    2.4570 C   0  0  0  0  0
    9.8917   -1.5344    2.8975 C   0  0  0  0  0
   10.5689   -1.8232    1.5738 C   0  0  0  0  0
    9.9539   -0.9020    0.5922 N   0  0  0  0  0
   10.8488    0.2491    0.3944 C   0  0  0  0  0
   11.9940   -0.1690   -0.5730 C   0  0  0  0  0
   11.8150    1.2116   -1.2390 C   0  0  0  0  0
   10.3474    1.1557   -0.7590 C   0  0  0  0  0
    5.4392    2.7793    2.7345 H   0  0  0  0  0
    5.4023    1.1187    3.3562 H   0  0  0  0  0
    3.9780    2.1949    3.5361 H   0  0  0  0  0
    3.3518   -2.9658    1.4629 H   0  0  0  0  0
   -0.9121   -0.8980    2.4796 H   0  0  0  0  0
   -1.6862    1.3913    2.7536 H   0  0  0  0  0
   -0.1079    3.2857    2.4877 H   0  0  0  0  0
    2.2446    2.8643    1.9657 H   0  0  0  0  0
    5.8241    0.6082    0.5232 H   0  0  0  0  0
    7.6495   -0.0660   -0.7277 H   0  0  0  0  0
    7.4768   -1.7312   -0.1783 H   0  0  0  0  0
    8.6699    0.5891    1.4478 H   0  0  0  0  0
    7.9839   -2.2434    2.2682 H   0  0  0  0  0
    7.8927   -0.7417    3.2143 H   0  0  0  0  0
   10.3154   -0.6392    3.3687 H   0  0  0  0  0
    9.9670   -2.3686    3.6007 H   0  0  0  0  0
   11.6591   -1.7445    1.6509 H   0  0  0  0  0
   10.3456   -2.8508    1.2607 H   0  0  0  0  0
   11.1764    0.7868    1.2929 H   0  0  0  0  0
   11.7677   -1.0029   -1.2506 H   0  0  0  0  0
   12.9696   -0.3455   -0.1135 H   0  0  0  0  0
   12.4077    2.0067   -0.7730 H   0  0  0  0  0
   11.9608    1.2418   -2.3215 H   0  0  0  0  0
    9.9205    2.1142   -0.4532 H   0  0  0  0  0
    9.6845    0.6869   -1.4943 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
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50517

>  <PubChem CID>
10811875

>  <Formula>
C21H25BrN2O2

>  <Molecular Weight>
417.347000

>  <IUPAC Name>
4-bromo-N-[[(2R)-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-/m1/s1

>  <InChI Key>
AFSSAOBKLVREBP-OAHLLOKOSA-N

