
 CHEMBL249932

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.0840   -0.1597    0.0068 C   0  0  0  0  0
    2.4557   -0.0494    0.4954 N   0  0  0  0  0
    2.9771    1.3069    0.2458 C   0  0  0  0  0
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    6.9395   -4.0767   -1.9411 O   0  0  0  0  0
    8.0119   -4.9947   -1.7573 C   0  0  0  0  0
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    6.2541    3.1473    0.2245 N   0  0  0  0  0
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    8.6039    3.7439   -1.2955 N   0  0  0  0  0
    7.4928    4.7196   -1.2271 C   0  0  0  0  0
    6.6870    4.5439    0.0724 C   0  0  0  0  0
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   10.3445    5.2763   -0.5142 C   0  0  0  0  0
   14.0565    5.2225   -0.9704 C   0  0  0  0  0
   15.1784    5.5205   -0.9173 N   0  0  0  0  0
    0.4843    0.6961    0.3392 H   0  0  0  0  0
    0.5840   -1.0431    0.4166 H   0  0  0  0  0
    1.0422   -0.2008   -1.0872 H   0  0  0  0  0
    2.6878    1.9454    1.0899 H   0  0  0  0  0
    2.4945    1.7362   -0.6446 H   0  0  0  0  0
    4.9827    0.9491    0.9360 H   0  0  0  0  0
    5.9061    0.4768   -1.3611 H   0  0  0  0  0
    4.4468    1.0595   -2.0915 H   0  0  0  0  0
    3.5220   -0.9636   -2.0278 H   0  0  0  0  0
    4.0913   -1.2170    0.9516 H   0  0  0  0  0
    1.9181   -2.5275   -0.7516 H   0  0  0  0  0
    2.2488   -2.7843    0.9744 H   0  0  0  0  0
    6.1191   -1.7042   -0.6058 H   0  0  0  0  0
    5.7097   -1.8657   -2.3219 H   0  0  0  0  0
    5.9869   -6.5830   -1.3911 H   0  0  0  0  0
    3.8352   -7.0423   -0.3166 H   0  0  0  0  0
    2.3420   -5.1933    0.3395 H   0  0  0  0  0
    8.9332   -4.4983   -2.0769 H   0  0  0  0  0
    7.8805   -5.8830   -2.3827 H   0  0  0  0  0
    8.1292   -5.2674   -0.7026 H   0  0  0  0  0
    7.0578    1.1791    0.3839 H   0  0  0  0  0
    8.0078    2.4732    1.1061 H   0  0  0  0  0
    9.0703    1.6583   -0.9889 H   0  0  0  0  0
    7.6104    2.0081   -1.9146 H   0  0  0  0  0
    7.8331    5.7554   -1.3303 H   0  0  0  0  0
    6.8328    4.5303   -2.0832 H   0  0  0  0  0
    7.3098    4.7872    0.9416 H   0  0  0  0  0
    5.8313    5.2266    0.0816 H   0  0  0  0  0
   10.6728    2.4525   -2.3530 H   0  0  0  0  0
   13.0322    3.0649   -2.2039 H   0  0  0  0  0
   11.9724    6.5491    0.0980 H   0  0  0  0  0
    9.6212    5.9156   -0.0162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
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  9 15  1  0  0  0
  9 10  2  0  0  0
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 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL249932

>  <PubChem CID>
44441898

>  <Formula>
C27H32N4O2

>  <Molecular Weight>
444.579000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C27H32N4O2/c1-29-18-22(14-21-15-24-20(16-25(21)29)4-3-5-26(24)33-2)27(32)31-12-10-30(11-13-31)23-8-6-19(17-28)7-9-23/h3-9,21-22,25H,10-16,18H2,1-2H3/t21-,22-,25-/m1/s1

>  <InChI Key>
GVDMRBUYVYGHQH-TZBSWOFLSA-N

