
 CHEMBL379297

 50 55  0  0  0  0  0  0  0  0999 V2000
    0.5353    1.3014   -0.0688 C   0  0  0  0  0
   -0.9840    1.1845    0.1115 C   0  0  0  0  0
   -1.5224   -0.1532   -0.1754 N   0  0  0  0  0
   -0.7677   -1.2261    0.4940 C   0  0  0  0  0
    0.7300   -1.1410    0.2114 C   0  0  0  0  0
    1.3125    0.2013    0.6720 C   0  0  0  0  0
    1.3476    0.3488    2.1870 C   0  0  0  0  0
    0.7956    1.3641    2.9568 C   0  0  0  0  0
    1.0062    1.0839    4.2813 N   0  0  0  0  0
    1.7253   -0.0671    4.4012 C   0  0  0  0  0
    1.9881   -0.5432    3.1210 C   0  0  0  0  0
    2.7586   -1.7179    3.0357 C   0  0  0  0  0
    3.1708   -2.3209    4.2257 C   0  0  0  0  0
    2.8161   -1.7380    5.4336 C   0  0  0  0  0
    2.0976   -0.6032    5.5783 N   0  0  0  0  0
   -2.9722   -0.2023    0.1438 C   0  0  0  0  0
   -3.3542   -0.0571    1.6823 C   0  0  0  0  0
   -4.0501   -1.3311    2.0082 C   0  0  0  0  0
   -4.4983   -1.7861    3.2421 C   0  0  0  0  0
   -5.1240   -3.0443    3.2528 C   0  0  0  0  0
   -5.2960   -3.8012    2.0761 C   0  0  0  0  0
   -4.8247   -3.3138    0.8445 C   0  0  0  0  0
   -4.2038   -2.0908    0.8668 C   0  0  0  0  0
   -3.6399   -1.4935   -0.2457 C   0  0  0  0  0
   -3.7185   -2.0952   -1.4966 C   0  0  0  0  0
   -4.3729   -3.3380   -1.5550 C   0  0  0  0  0
   -4.9144   -3.9499   -0.4059 C   0  0  0  0  0
    0.7630    1.2293   -1.1413 H   0  0  0  0  0
    0.8695    2.2974    0.2460 H   0  0  0  0  0
   -1.4542    1.9060   -0.5689 H   0  0  0  0  0
   -1.2501    1.5059    1.1221 H   0  0  0  0  0
   -0.9242   -1.2253    1.5777 H   0  0  0  0  0
   -1.1036   -2.2026    0.1261 H   0  0  0  0  0
    1.2317   -1.9875    0.6882 H   0  0  0  0  0
    0.9011   -1.2596   -0.8674 H   0  0  0  0  0
    2.3579    0.2519    0.3385 H   0  0  0  0  0
    0.2536    2.2590    2.6845 H   0  0  0  0  0
    0.6981    1.6324    5.0701 H   0  0  0  0  0
    3.0288   -2.1510    2.0792 H   0  0  0  0  0
    3.7581   -3.2328    4.2079 H   0  0  0  0  0
    3.1238   -2.1969    6.3704 H   0  0  0  0  0
   -3.4800    0.5951   -0.4168 H   0  0  0  0  0
   -2.4941    0.0895    2.3413 H   0  0  0  0  0
   -4.0392    0.7881    1.8183 H   0  0  0  0  0
   -4.3625   -1.2023    4.1453 H   0  0  0  0  0
   -5.4839   -3.4456    4.1997 H   0  0  0  0  0
   -5.7870   -4.7696    2.1318 H   0  0  0  0  0
   -3.2789   -1.6290   -2.3709 H   0  0  0  0  0
   -4.4528   -3.8470   -2.5134 H   0  0  0  0  0
   -5.3989   -4.9189   -0.4945 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL379297

>  <PubChem CID>
16007142

>  <Formula>
C24H23N3

>  <Molecular Weight>
353.469000

>  <IUPAC Name>
3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1C2=CNC3=C2C=CC=N3)C4CC5=CC=CC6=C5C4=CC=C6

>  <Isomeric SMILES>
C1CN(CCC1C2=CNC3=C2C=CC=N3)C4CC5=CC=CC6=C5C4=CC=C6

>  <InChI Std. ID>
InChI=1S/C24H23N3/c1-4-17-5-2-7-20-22(14-18(6-1)23(17)20)27-12-9-16(10-13-27)21-15-26-24-19(21)8-3-11-25-24/h1-8,11,15-16,22H,9-10,12-14H2,(H,25,26)

>  <InChI Key>
AWKSCYYXWJOSAA-UHFFFAOYSA-N

