
 CHEMBL400481

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.8846   -1.3328    1.7008 C   0  0  0  0  0
    2.2240   -1.0355    1.2131 N   0  0  0  0  0
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    5.2422    2.2951   -3.0104 C   0  0  0  0  0
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    9.7568    1.9397   -1.0824 N   0  0  0  0  0
   10.4680    1.7936   -2.2095 C   0  0  0  0  0
   10.0718    2.3680   -3.3962 C   0  0  0  0  0
    8.8896    3.1061   -3.4116 C   0  0  0  0  0
    0.4043   -0.4212    2.0743 H   0  0  0  0  0
    0.9237   -2.0265    2.5477 H   0  0  0  0  0
    0.2396   -1.7565    0.9236 H   0  0  0  0  0
    1.5360    0.7831    0.3755 H   0  0  0  0  0
    1.8056   -0.5000   -0.7869 H   0  0  0  0  0
    3.7603    1.3072    0.7105 H   0  0  0  0  0
    5.1484   -0.4712    1.0883 H   0  0  0  0  0
    5.5585   -0.3392   -0.6173 H   0  0  0  0  0
    3.6749   -1.8993   -1.1688 H   0  0  0  0  0
    3.5619   -2.4836    1.8292 H   0  0  0  0  0
    1.6378   -3.2409   -0.4181 H   0  0  0  0  0
    1.6842   -3.8766    1.2383 H   0  0  0  0  0
    5.7488   -3.0181    0.7760 H   0  0  0  0  0
    5.9063   -2.8052   -0.9761 H   0  0  0  0  0
    5.3903   -7.5652   -1.3360 H   0  0  0  0  0
    3.0218   -7.9269   -0.8171 H   0  0  0  0  0
    1.6190   -6.0691   -0.0049 H   0  0  0  0  0
    8.1732   -5.4217   -2.4869 H   0  0  0  0  0
    6.5870   -5.9499   -3.0625 H   0  0  0  0  0
    7.5066   -6.9333   -1.8599 H   0  0  0  0  0
    4.4401    2.1499   -3.7424 H   0  0  0  0  0
    5.9443    1.4609   -3.1364 H   0  0  0  0  0
    6.4028    3.6021   -4.3053 H   0  0  0  0  0
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    6.9697    4.3383   -0.1385 H   0  0  0  0  0
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    6.2847    1.9334   -0.3094 H   0  0  0  0  0
    4.9485    2.8974    0.3224 H   0  0  0  0  0
   11.3729    1.2050   -2.1230 H   0  0  0  0  0
   10.6698    2.2548   -4.2929 H   0  0  0  0  0
    8.5874    3.5916   -4.3324 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL400481

>  <PubChem CID>
44441868

>  <Formula>
C24H31N5O2

>  <Molecular Weight>
421.545000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H31N5O2/c1-27-16-19(13-18-14-20-17(15-21(18)27)5-3-6-22(20)31-2)24(30)29-11-9-28(10-12-29)23-7-4-8-25-26-23/h3-8,18-19,21H,9-16H2,1-2H3/t18-,19-,21-/m1/s1

>  <InChI Key>
IHHSUEOKKXWMLS-SFHLNBCPSA-N

