
 CHEMBL251335

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.4739   -1.6223    1.7321 C   0  0  0  0  0
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    2.8036    1.6631   -1.8723 O   0  0  0  0  0
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    1.8713    0.6555    0.6063 H   0  0  0  0  0
    2.1378   -0.4650   -0.7197 H   0  0  0  0  0
    4.1434    1.1798    0.9054 H   0  0  0  0  0
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    2.4656   -4.0355    1.1447 H   0  0  0  0  0
    2.5524   -6.2565   -0.0062 H   0  0  0  0  0
    4.0793   -7.9593   -0.9320 H   0  0  0  0  0
    6.3275   -7.3040   -1.7483 H   0  0  0  0  0
    7.0445   -4.9449   -1.6463 H   0  0  0  0  0
    6.3960   -2.7306    0.1281 H   0  0  0  0  0
    6.2087   -2.5531   -1.6231 H   0  0  0  0  0
    3.8790    3.3828   -3.0329 H   0  0  0  0  0
    5.6394    3.4953   -2.9932 H   0  0  0  0  0
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    6.7540    4.3795    0.8512 H   0  0  0  0  0
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   10.1714    6.8459   -3.0581 H   0  0  0  0  0
    9.9205    4.5798   -2.0410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2  7  1  0  0  0
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  4 35  1  0  0  0
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  7  8  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL251335

>  <PubChem CID>
44441660

>  <Formula>
C24H30N4O

>  <Molecular Weight>
390.531000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CC=CC=C3C2)C(=O)N4CCN(CC4)C5=CC=CC=N5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CC=CC=C3C2)C(=O)N4CCN(CC4)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C24H30N4O/c1-26-17-21(15-20-14-18-6-2-3-7-19(18)16-22(20)26)24(29)28-12-10-27(11-13-28)23-8-4-5-9-25-23/h2-9,20-22H,10-17H2,1H3/t20-,21+,22+/m0/s1

>  <InChI Key>
AGOCNFSXCAGJEC-BHDDXSALSA-N

