
 CHEMBL251110

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.8005   -0.6095   -0.1441 C   0  0  0  0  0
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    3.5033    3.0599   -0.8976 O   0  0  0  0  0
    5.7320    2.5216   -0.9778 N   0  0  0  0  0
    6.0334    3.8809   -1.4263 C   0  0  0  0  0
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    8.4008    3.1347   -1.7806 C   0  0  0  0  0
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    9.8534    4.3046   -3.3128 N   0  0  0  0  0
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   12.2304    4.0167   -3.2136 C   0  0  0  0  0
   12.0216    3.1560   -2.1632 C   0  0  0  0  0
   10.8021    2.8538   -1.6785 N   0  0  0  0  0
    0.1382    0.2013    0.1827 H   0  0  0  0  0
    0.2447   -1.5297    0.0531 H   0  0  0  0  0
    0.9474   -0.5098   -1.2241 H   0  0  0  0  0
    2.8421    1.1598    1.4744 H   0  0  0  0  0
    1.9825    1.4740   -0.0005 H   0  0  0  0  0
    4.8015    0.4522    0.4510 H   0  0  0  0  0
    4.9943   -0.1139   -2.0031 H   0  0  0  0  0
    3.3134    0.2911   -2.2217 H   0  0  0  0  0
    2.8177   -1.8518   -1.8676 H   0  0  0  0  0
    3.8299   -1.5720    1.0037 H   0  0  0  0  0
    1.5258   -3.2258   -0.1203 H   0  0  0  0  0
    2.1335   -3.1858    1.5442 H   0  0  0  0  0
    5.6317   -2.1625   -0.7422 H   0  0  0  0  0
    5.0233   -2.5933   -2.3497 H   0  0  0  0  0
    5.6986   -7.1356   -0.8720 H   0  0  0  0  0
    3.8017   -7.5154    0.6168 H   0  0  0  0  0
    2.3122   -5.6582    1.2554 H   0  0  0  0  0
    7.9284   -5.3414   -3.0921 H   0  0  0  0  0
    6.6077   -6.5077   -2.9562 H   0  0  0  0  0
    7.7269   -6.2120   -1.5671 H   0  0  0  0  0
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    9.0051    1.6278   -0.4303 H   0  0  0  0  0
    6.6910    0.7228   -0.4855 H   0  0  0  0  0
    6.7669    1.9982    0.7451 H   0  0  0  0  0
   11.1516    5.2612   -4.5919 H   0  0  0  0  0
   13.2180    4.2434   -3.5870 H   0  0  0  0  0
   12.8532    2.6671   -1.6639 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
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  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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M  END

>  <Chemical Name>
CHEMBL251110

>  <PubChem CID>
44441927

>  <Formula>
C25H30N4O2

>  <Molecular Weight>
418.541000

>  <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-yl-3,6-dihydro-2H-pyridin-1-yl)methanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC(=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)N4CCC(=CC4)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C25H30N4O2/c1-28-16-20(13-19-14-21-18(15-22(19)28)5-3-6-23(21)31-2)25(30)29-11-7-17(8-12-29)24-26-9-4-10-27-24/h3-7,9-10,19-20,22H,8,11-16H2,1-2H3/t19-,20-,22-/m1/s1

>  <InChI Key>
DVMFXFNOCDQDLS-KCZVDYSFSA-N

