
 CHEMBL250111

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.3869   -1.4247    1.6300 C   0  0  0  0  0
    2.6686   -0.9659    1.1077 N   0  0  0  0  0
    2.4939    0.1861    0.2150 C   0  0  0  0  0
    3.8488    0.8595   -0.0398 C   0  0  0  0  0
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    2.9227   -3.3909    0.2807 C   0  0  0  0  0
    3.8603   -4.4009   -0.3384 C   0  0  0  0  0
    5.0205   -4.0077   -1.0301 C   0  0  0  0  0
    5.4376   -2.5552   -1.0730 C   0  0  0  0  0
    5.8295   -4.9907   -1.6365 C   0  0  0  0  0
    5.4919   -6.3436   -1.5281 C   0  0  0  0  0
    4.3392   -6.7262   -0.8459 C   0  0  0  0  0
    3.5230   -5.7609   -0.2653 C   0  0  0  0  0
    6.9561   -4.5442   -2.2819 O   0  0  0  0  0
    7.4092   -5.3567   -3.3605 C   0  0  0  0  0
    3.6717    2.0322   -1.0078 C   0  0  0  0  0
    2.7231    2.0534   -1.7950 O   0  0  0  0  0
    4.6089    3.0516   -0.9834 N   0  0  0  0  0
    5.9105    3.0244   -0.2970 C   0  0  0  0  0
    7.0608    2.9628   -1.3265 C   0  0  0  0  0
    6.9574    4.0861   -2.2960 N   0  0  0  0  0
    5.6333    4.1229   -2.9710 C   0  0  0  0  0
    4.4851    4.1618   -1.9413 C   0  0  0  0  0
    7.6442    5.2650   -1.9951 C   0  0  0  0  0
    7.1027    6.5426   -2.1733 C   0  0  0  0  0
    7.8595    7.6682   -1.8651 C   0  0  0  0  0
    9.1214    7.6259   -1.4004 N   0  0  0  0  0
    9.6527    6.3986   -1.2585 C   0  0  0  0  0
    8.9703    5.2230   -1.5433 C   0  0  0  0  0
    0.8596   -0.6027    2.1283 H   0  0  0  0  0
    1.5253   -2.1954    2.3941 H   0  0  0  0  0
    0.7305   -1.8099    0.8426 H   0  0  0  0  0
    1.8345    0.9286    0.6841 H   0  0  0  0  0
    1.9995   -0.1174   -0.7173 H   0  0  0  0  0
    4.1822    1.2705    0.9223 H   0  0  0  0  0
    5.7269   -0.1741    0.1630 H   0  0  0  0  0
    5.3258    0.1803   -1.5080 H   0  0  0  0  0
    3.6093   -1.5478   -1.5520 H   0  0  0  0  0
    4.3242   -2.1732    1.3486 H   0  0  0  0  0
    2.0743   -3.2720   -0.4054 H   0  0  0  0  0
    2.5443   -3.8123    1.2197 H   0  0  0  0  0
    6.2803   -2.4347   -0.3793 H   0  0  0  0  0
    5.8003   -2.3049   -2.0781 H   0  0  0  0  0
    6.1188   -7.1210   -1.9508 H   0  0  0  0  0
    4.0793   -7.7788   -0.7644 H   0  0  0  0  0
    2.6211   -6.0745    0.2573 H   0  0  0  0  0
    8.1206   -4.7674   -3.9462 H   0  0  0  0  0
    6.5871   -5.6428   -4.0257 H   0  0  0  0  0
    7.9375   -6.2399   -2.9862 H   0  0  0  0  0
    5.9939    2.1869    0.3938 H   0  0  0  0  0
    5.9816    3.9461    0.2947 H   0  0  0  0  0
    8.0180    2.9267   -0.7982 H   0  0  0  0  0
    6.9878    2.0261   -1.8918 H   0  0  0  0  0
    5.5536    4.9465   -3.6874 H   0  0  0  0  0
    5.5394    3.2038   -3.5641 H   0  0  0  0  0
    4.5207    5.0908   -1.3597 H   0  0  0  0  0
    3.5218    4.1381   -2.4587 H   0  0  0  0  0
    6.0954    6.7009   -2.5354 H   0  0  0  0  0
    7.4487    8.6655   -1.9934 H   0  0  0  0  0
   10.6810    6.3741   -0.9088 H   0  0  0  0  0
    9.5051    4.2850   -1.4427 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
 10 12  1  0  0  0
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 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
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 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250111

>  <PubChem CID>
44441867

>  <Formula>
C25H32N4O2

>  <Molecular Weight>
420.557000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H32N4O2/c1-27-17-20(14-19-15-22-18(16-23(19)27)4-3-5-24(22)31-2)25(30)29-12-10-28(11-13-29)21-6-8-26-9-7-21/h3-9,19-20,23H,10-17H2,1-2H3/t19-,20-,23-/m1/s1

>  <InChI Key>
DKHKTKQQUHFLPD-TXTKFYIRSA-N

