
 CHEMBL250522

 71 76  0  0  0  0  0  0  0  0999 V2000
    1.0889   -0.2181    0.0289 C   0  0  0  0  0
    2.4802   -0.0667    0.4474 N   0  0  0  0  0
    2.9610    1.2833    0.1078 C   0  0  0  0  0
    4.4669    1.3720   -0.1722 C   0  0  0  0  0
    4.7773    0.4773   -1.3739 C   0  0  0  0  0
    4.1718   -0.9357   -1.2391 C   0  0  0  0  0
    3.4008   -1.1628    0.0792 C   0  0  0  0  0
    2.7475   -2.5667    0.0479 C   0  0  0  0  0
    3.6830   -3.6735   -0.3733 C   0  0  0  0  0
    4.8766   -3.4056   -1.0662 C   0  0  0  0  0
    5.2955   -1.9846   -1.3616 C   0  0  0  0  0
    5.7130   -4.4745   -1.4477 C   0  0  0  0  0
    5.3390   -5.7910   -1.1649 C   0  0  0  0  0
    4.1355   -6.0535   -0.5125 C   0  0  0  0  0
    3.3122   -5.0020   -0.1203 C   0  0  0  0  0
    6.8977   -4.1287   -2.0474 O   0  0  0  0  0
    7.4737   -5.1039   -2.9081 C   0  0  0  0  0
    4.8401    2.8236   -0.4694 C   0  0  0  0  0
    3.9798    3.6187   -0.8578 O   0  0  0  0  0
    6.1569    3.2206   -0.3241 N   0  0  0  0  0
    7.3232    2.3783   -0.0248 C   0  0  0  0  0
    8.3461    2.4079   -1.1827 C   0  0  0  0  0
    8.6744    3.7906   -1.6152 N   0  0  0  0  0
    7.4971    4.6671   -1.8172 C   0  0  0  0  0
    6.5143    4.6072   -0.6351 C   0  0  0  0  0
    9.8767    4.3367   -1.1403 C   0  0  0  0  0
    9.8789    5.4123   -0.2350 C   0  0  0  0  0
   11.0626    5.9626    0.2525 C   0  0  0  0  0
   12.2856    5.4526   -0.1600 C   0  0  0  0  0
   12.3422    4.3983   -1.0765 C   0  0  0  0  0
   11.1412    3.8339   -1.5868 C   0  0  0  0  0
   11.2740    2.8131   -2.5589 C   0  0  0  0  0
   12.5244    2.3356   -2.9708 C   0  0  0  0  0
   13.6846    2.8881   -2.4353 C   0  0  0  0  0
   13.5918    3.9173   -1.5001 C   0  0  0  0  0
   12.6098    1.2814   -3.9366 C   0  0  0  0  0
   12.6848    0.4189   -4.7119 N   0  0  0  0  0
    0.4919    0.6434    0.3521 H   0  0  0  0  0
    0.6215   -1.0892    0.4985 H   0  0  0  0  0
    0.9978   -0.3054   -1.0595 H   0  0  0  0  0
    2.7008    1.9555    0.9355 H   0  0  0  0  0
    2.4227    1.6591   -0.7746 H   0  0  0  0  0
    5.0075    1.0419    0.7219 H   0  0  0  0  0
    5.8563    0.4351   -1.5567 H   0  0  0  0  0
    4.3628    0.9378   -2.2824 H   0  0  0  0  0
    3.4747   -1.0828   -2.0772 H   0  0  0  0  0
    4.1471   -1.1930    0.8876 H   0  0  0  0  0
    1.9131   -2.5862   -0.6643 H   0  0  0  0  0
    2.3480   -2.7932    1.0449 H   0  0  0  0  0
    6.1081   -1.7337   -0.6662 H   0  0  0  0  0
    5.7006   -1.9264   -2.3800 H   0  0  0  0  0
    5.9726   -6.6320   -1.4248 H   0  0  0  0  0
    3.8441   -7.0788   -0.3002 H   0  0  0  0  0
    2.3763   -5.2216    0.3898 H   0  0  0  0  0
    8.3025   -4.6274   -3.4406 H   0  0  0  0  0
    6.7507   -5.4502   -3.6544 H   0  0  0  0  0
    7.8870   -5.9415   -2.3382 H   0  0  0  0  0
    7.0377    1.3464    0.1842 H   0  0  0  0  0
    7.7833    2.7805    0.8858 H   0  0  0  0  0
    9.2355    1.8408   -0.8855 H   0  0  0  0  0
    7.9130    1.8906   -2.0479 H   0  0  0  0  0
    7.7927    5.7025   -2.0235 H   0  0  0  0  0
    6.9789    4.3122   -2.7173 H   0  0  0  0  0
    6.9571    5.0248    0.2748 H   0  0  0  0  0
    5.6328    5.2137   -0.8630 H   0  0  0  0  0
    8.9525    5.8449    0.1243 H   0  0  0  0  0
   11.0269    6.7918    0.9545 H   0  0  0  0  0
   13.1973    5.8995    0.2308 H   0  0  0  0  0
   10.3794    2.3927   -3.0154 H   0  0  0  0  0
   14.6650    2.5337   -2.7468 H   0  0  0  0  0
   14.5102    4.3502   -1.1072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 11 51  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 70  1  0  0  0
 35 71  1  0  0  0
 36 37  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL250522

>  <PubChem CID>
44441877

>  <Formula>
C31H34N4O2

>  <Molecular Weight>
494.639000

>  <IUPAC Name>
8-[4-[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carbonyl]piperazin-1-yl]naphthalene-2-carbonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=C5C=C(C=C6)C#N

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=C5C=C(C=C6)C#N

>  <InChI Std. ID>
InChI=1S/C31H34N4O2/c1-33-20-25(16-24-17-27-23(18-29(24)33)6-4-8-30(27)37-2)31(36)35-13-11-34(12-14-35)28-7-3-5-22-10-9-21(19-32)15-26(22)28/h3-10,15,24-25,29H,11-14,16-18,20H2,1-2H3/t24-,25-,29-/m1/s1

>  <InChI Key>
IANUKZYEFHFNGQ-ITLAICGJSA-N

