
 CHEMBL400677

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.5320   -2.2403    2.0581 C   0  0  0  0  0
    2.5971   -1.7179    1.2118 N   0  0  0  0  0
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    6.8365   -5.0835   -2.3714 O   0  0  0  0  0
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    3.4244    2.0632   -1.8954 N   0  0  0  0  0
    4.8695    2.2532   -1.6813 C   0  0  0  0  0
    5.6374    1.9432   -2.9904 C   0  0  0  0  0
    5.1131    2.7581   -4.1031 N   0  0  0  0  0
    3.6547    2.6151   -4.3047 C   0  0  0  0  0
    2.8949    2.8970   -2.9908 C   0  0  0  0  0
    5.5962    4.0657   -4.1374 C   0  0  0  0  0
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    7.2358    5.5955   -3.5929 C   0  0  0  0  0
    6.5871    6.6106   -4.2418 C   0  0  0  0  0
    5.4020    6.2546   -4.8295 C   0  0  0  0  0
    4.8933    5.0081   -4.7865 N   0  0  0  0  0
    1.0293   -1.4236    2.5888 H   0  0  0  0  0
    1.9356   -2.9012    2.8323 H   0  0  0  0  0
    0.7722   -2.7830    1.4851 H   0  0  0  0  0
    1.4106   -0.0322    0.7428 H   0  0  0  0  0
    1.4853   -1.2483   -0.5216 H   0  0  0  0  0
    3.6025    0.7697    0.4067 H   0  0  0  0  0
    5.2499   -0.6687   -0.1086 H   0  0  0  0  0
    4.7693   -0.5739   -1.7968 H   0  0  0  0  0
    3.2423   -2.4556   -1.5386 H   0  0  0  0  0
    4.3335   -2.8236    1.2905 H   0  0  0  0  0
    1.9711   -4.1220   -0.1576 H   0  0  0  0  0
    2.6566   -4.5828    1.4139 H   0  0  0  0  0
    6.0814   -2.9613   -0.5224 H   0  0  0  0  0
    5.5028   -2.9508   -2.1970 H   0  0  0  0  0
    6.1700   -7.7120   -2.0022 H   0  0  0  0  0
    4.2372   -8.4822   -0.7111 H   0  0  0  0  0
    2.7447   -6.8660    0.4018 H   0  0  0  0  0
    8.0264   -5.2625   -4.0207 H   0  0  0  0  0
    6.5373   -6.2132   -4.1027 H   0  0  0  0  0
    7.9108   -6.7338   -3.0509 H   0  0  0  0  0
    5.2453    1.6336   -0.8674 H   0  0  0  0  0
    5.0169    3.2985   -1.3855 H   0  0  0  0  0
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    3.2738    3.2426   -5.1187 H   0  0  0  0  0
    3.4591    1.5787   -4.6091 H   0  0  0  0  0
    3.0213    3.9434   -2.6886 H   0  0  0  0  0
    1.8229    2.7278   -3.1331 H   0  0  0  0  0
    8.1850    5.7595   -3.0922 H   0  0  0  0  0
    6.9801    7.6155   -4.2900 H   0  0  0  0  0
    4.8040    6.9788   -5.3739 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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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL400677

>  <PubChem CID>
44441869

>  <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-pyrimidin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC=CC=N5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC=CC=N5

>  <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)23(30)28-9-11-29(12-10-28)24-25-7-4-8-26-24/h3-8,18-19,21H,9-16H2,1-2H3/t18-,19-,21-/m1/s1

>  <InChI Key>
DCUMIDJWPPBCIY-SFHLNBCPSA-N

