
 CHEMBL250723

 72 77  0  0  0  0  0  0  0  0999 V2000
   10.8591   -8.2135    6.8267 C   0  0  0  0  0
    9.4713   -7.6656    6.6744 C   0  0  0  0  0
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   11.9041   -4.3928   -5.3498 O   0  0  0  0  0
   12.5490   -3.2166   -5.8285 C   0  0  0  0  0
   11.4576   -8.0604    5.9226 H   0  0  0  0  0
   10.8150   -9.2865    7.0337 H   0  0  0  0  0
   11.3681   -7.7092    7.6542 H   0  0  0  0  0
    7.0843   -7.6160    9.7376 H   0  0  0  0  0
    4.7771   -6.7359    9.7517 H   0  0  0  0  0
    3.8151   -5.7616    7.6759 H   0  0  0  0  0
    5.1678   -5.6872    5.6159 H   0  0  0  0  0
    9.7012   -7.2616    4.6026 H   0  0  0  0  0
    5.6107   -7.5215    3.9779 H   0  0  0  0  0
    7.0739   -8.0435    3.1185 H   0  0  0  0  0
    5.3003   -7.3570    1.5178 H   0  0  0  0  0
    5.1810   -5.7615    2.2717 H   0  0  0  0  0
    8.4802   -4.5612    1.2796 H   0  0  0  0  0
    6.9794   -4.1767    2.1141 H   0  0  0  0  0
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    8.7433   -4.6625    3.7709 H   0  0  0  0  0
    9.0641   -5.5136   -0.3816 H   0  0  0  0  0
    8.3145   -6.1221   -2.5290 H   0  0  0  0  0
    8.2408   -7.8143   -2.1489 H   0  0  0  0  0
   10.1723   -8.0412   -3.1514 H   0  0  0  0  0
   10.6883   -5.0515   -2.8417 H   0  0  0  0  0
   10.1127   -5.9267   -4.2738 H   0  0  0  0  0
   12.3315   -9.0063   -2.4976 H   0  0  0  0  0
   13.3346   -8.1224   -1.3321 H   0  0  0  0  0
   11.6083   -6.4415   -0.9953 H   0  0  0  0  0
    9.1693   -8.0811    1.0993 H   0  0  0  0  0
   10.2467   -6.7302    1.0796 H   0  0  0  0  0
   11.1464  -10.1393   -1.0155 H   0  0  0  0  0
    9.4929   -9.5655   -1.3084 H   0  0  0  0  0
   10.0120  -10.0632    0.3065 H   0  0  0  0  0
   14.9827   -8.0905   -3.2361 H   0  0  0  0  0
   15.8603   -6.7004   -5.0748 H   0  0  0  0  0
   14.4678   -4.9621   -6.0939 H   0  0  0  0  0
   11.7841   -2.4450   -5.9579 H   0  0  0  0  0
   13.0097   -3.3941   -6.8053 H   0  0  0  0  0
   13.2844   -2.8381   -5.1098 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL250723

>  <PubChem CID>
44441878

>  <Formula>
C30H36N4O2

>  <Molecular Weight>
484.644000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)C4CC5CC6=C(CC5N(C4)C)C=CC=C6OC

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)[C@@H]4C[C@@H]5CC6=C(C[C@H]5N(C4)C)C=CC=C6OC

>  <InChI Std. ID>
InChI=1S/C30H36N4O2/c1-20-15-28(24-8-4-5-9-26(24)31-20)33-11-13-34(14-12-33)30(35)23-16-22-17-25-21(7-6-10-29(25)36-3)18-27(22)32(2)19-23/h4-10,15,22-23,27H,11-14,16-19H2,1-3H3/t22-,23-,27-/m1/s1

>  <InChI Key>
IVSIANNCOBKAET-AZSVPQILSA-N

