
 CHEMBL249930

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.0253   -0.2759    0.0491 C   0  0  0  0  0
    2.4161   -0.0809    0.4508 N   0  0  0  0  0
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    8.2975    4.4391    5.5853 N   0  0  0  0  0
    0.4084    0.5727    0.3691 H   0  0  0  0  0
    0.5877   -1.1538    0.5347 H   0  0  0  0  0
    0.9238   -0.3775   -1.0370 H   0  0  0  0  0
    2.4572    1.9708    0.8226 H   0  0  0  0  0
    2.4102    1.5699   -0.8813 H   0  0  0  0  0
    4.8886    1.0504    0.8542 H   0  0  0  0  0
    5.9283    0.4810   -1.2158 H   0  0  0  0  0
    4.5627    0.9901   -2.1708 H   0  0  0  0  0
    3.5259   -0.9682   -2.0478 H   0  0  0  0  0
    4.0760   -1.2093    0.9313 H   0  0  0  0  0
    1.9244   -2.5697   -0.7594 H   0  0  0  0  0
    2.2858   -2.8258    0.9604 H   0  0  0  0  0
    6.1189   -1.7234   -0.6221 H   0  0  0  0  0
    5.7253   -1.8473   -2.3448 H   0  0  0  0  0
    6.0074   -6.5833   -1.4883 H   0  0  0  0  0
    3.8742   -7.0626   -0.3886 H   0  0  0  0  0
    2.3790   -5.2277    0.3010 H   0  0  0  0  0
    8.3579   -4.5531   -3.4327 H   0  0  0  0  0
    6.8378   -5.4324   -3.6469 H   0  0  0  0  0
    7.9671   -5.8499   -2.2991 H   0  0  0  0  0
    4.3008    2.2960    2.3576 H   0  0  0  0  0
    3.6398    3.8942    2.6884 H   0  0  0  0  0
    5.7547    3.4548    3.9703 H   0  0  0  0  0
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    3.8719    5.7000    0.9990 H   0  0  0  0  0
    4.8159    5.4315   -0.4572 H   0  0  0  0  0
    4.1276    7.0724    2.6536 H   0  0  0  0  0
    3.3636    8.4744    4.4873 H   0  0  0  0  0
    4.4248    8.3207    6.7237 H   0  0  0  0  0
    6.3009    6.7531    7.0874 H   0  0  0  0  0
  1  2  1  0  0  0
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  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
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL249930

>  <PubChem CID>
44441897

>  <Formula>
C27H32N4O2

>  <Molecular Weight>
444.579000

>  <IUPAC Name>
2-[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=CC=C5C#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=CC=C5C#N

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

>  <InChI Key>
HZHOVOHGWFXBLL-TZBSWOFLSA-N

