
 CHEMBL250922

 65 70  0  0  0  0  0  0  0  0999 V2000
    1.0166   -0.6645    0.2699 C   0  0  0  0  0
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    9.0334    7.9865    2.2533 N   0  0  0  0  0
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   10.8098    7.0656    3.3764 N   0  0  0  0  0
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   10.9485    4.9568    2.0854 C   0  0  0  0  0
   10.2833    4.3226    1.0111 C   0  0  0  0  0
    0.4056    0.1843    0.5991 H   0  0  0  0  0
    0.6580   -1.5234    0.8452 H   0  0  0  0  0
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    2.3688    1.6795    0.6849 H   0  0  0  0  0
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    6.1098   -2.0685   -0.7284 H   0  0  0  0  0
    5.5935   -2.2135   -2.4162 H   0  0  0  0  0
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    3.9137   -7.3970   -0.2375 H   0  0  0  0  0
    2.4473   -5.5568    0.4957 H   0  0  0  0  0
    8.5367   -4.9813   -3.1254 H   0  0  0  0  0
    7.1961   -6.1195   -3.2956 H   0  0  0  0  0
    8.1129   -5.9960   -1.7421 H   0  0  0  0  0
    6.8123    1.3647    0.3426 H   0  0  0  0  0
    6.9537    2.9040    1.1783 H   0  0  0  0  0
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    5.3621    4.7606   -1.7094 H   0  0  0  0  0
    7.8211    6.6115    0.1620 H   0  0  0  0  0
   11.8013    4.5211    2.5883 H   0  0  0  0  0
   10.7119    3.3742    0.6862 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL250922

>  <PubChem CID>
44441884

>  <Formula>
C26H31N5O3

>  <Molecular Weight>
461.566000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=NON=C6C=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=NON=C6C=C5

>  <InChI Std. ID>
InChI=1S/C26H31N5O3/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22-23(15-20)28-34-27-22/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1

>  <InChI Key>
NBFNAWPEIHEEBP-KHCICDEESA-N

