
 CHEMBL251311

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.1930   -2.1711    1.7709 C   0  0  0  0  0
    2.3978   -1.7495    1.0720 N   0  0  0  0  0
    2.1287   -0.7536    0.0302 C   0  0  0  0  0
    3.4316   -0.0387   -0.3701 C   0  0  0  0  0
    4.6208   -1.0159   -0.4883 C   0  0  0  0  0
    4.1211   -2.4536   -0.6242 C   0  0  0  0  0
    3.2868   -2.8498    0.6175 C   0  0  0  0  0
    2.6194   -4.2108    0.3130 C   0  0  0  0  0
    3.5796   -5.2450   -0.2382 C   0  0  0  0  0
    4.8194   -4.8842   -0.8060 C   0  0  0  0  0
    5.2751   -3.4413   -0.8166 C   0  0  0  0  0
    5.6593   -5.8854   -1.3333 C   0  0  0  0  0
    5.2679   -7.2257   -1.2847 C   0  0  0  0  0
    4.0357   -7.5769   -0.7366 C   0  0  0  0  0
    3.1935   -6.5936   -0.2237 C   0  0  0  0  0
    6.8674   -5.4711   -1.8352 O   0  0  0  0  0
    7.3821   -6.2481   -2.9110 C   0  0  0  0  0
    3.2105    0.6975   -1.6925 C   0  0  0  0  0
    3.4611    0.1430   -2.7666 O   0  0  0  0  0
    2.6896    1.9917   -1.6598 N   0  0  0  0  0
    2.8758    2.7731   -2.9005 C   0  0  0  0  0
    2.0835    4.0928   -2.9579 C   0  0  0  0  0
    2.2449    4.8626   -1.6997 N   0  0  0  0  0
    1.7157    4.0506   -0.5785 C   0  0  0  0  0
    2.5564    2.7715   -0.4109 C   0  0  0  0  0
    3.4284    5.5998   -1.4790 C   0  0  0  0  0
    4.3411    5.8724   -2.5182 C   0  0  0  0  0
    5.5311    6.5897   -2.3149 C   0  0  0  0  0
    5.8447    7.0872   -1.0573 C   0  0  0  0  0
    4.9559    6.8814   -0.0141 C   0  0  0  0  0
    3.7729    6.1655   -0.2274 C   0  0  0  0  0
    2.9660    6.0504    0.8383 F   0  0  0  0  0
    0.6897   -1.3074    2.2194 H   0  0  0  0  0
    1.4396   -2.8422    2.6005 H   0  0  0  0  0
    0.4782   -2.6699    1.1087 H   0  0  0  0  0
    1.4243   -0.0012    0.4050 H   0  0  0  0  0
    1.6354   -1.2184   -0.8345 H   0  0  0  0  0
    3.7170    0.6824    0.4026 H   0  0  0  0  0
    5.2334   -0.9362    0.4200 H   0  0  0  0  0
    5.2842   -0.7535   -1.3206 H   0  0  0  0  0
    3.4853   -2.5106   -1.5211 H   0  0  0  0  0
    3.9832   -3.0138    1.4529 H   0  0  0  0  0
    1.8148   -4.0763   -0.4215 H   0  0  0  0  0
    2.1748   -4.6117    1.2317 H   0  0  0  0  0
    6.0214   -3.3121   -0.0222 H   0  0  0  0  0
    5.7623   -3.2118   -1.7721 H   0  0  0  0  0
    5.9133   -8.0170   -1.6508 H   0  0  0  0  0
    3.7342   -8.6208   -0.7028 H   0  0  0  0  0
    2.2341   -6.8838    0.1978 H   0  0  0  0  0
    8.1752   -5.6675   -3.3916 H   0  0  0  0  0
    6.6148   -6.4533   -3.6663 H   0  0  0  0  0
    7.8278   -7.1769   -2.5412 H   0  0  0  0  0
    2.6035    2.1554   -3.7633 H   0  0  0  0  0
    3.9504    2.9768   -2.9781 H   0  0  0  0  0
    2.3308    4.6770   -3.8500 H   0  0  0  0  0
    1.0177    3.8519   -3.0722 H   0  0  0  0  0
    1.6193    4.5919    0.3617 H   0  0  0  0  0
    0.6862    3.7589   -0.8270 H   0  0  0  0  0
    3.5706    3.0166   -0.0748 H   0  0  0  0  0
    2.0904    2.1486    0.3567 H   0  0  0  0  0
    4.1671    5.5279   -3.5320 H   0  0  0  0  0
    6.2089    6.7565   -3.1479 H   0  0  0  0  0
    6.7655    7.6422   -0.8965 H   0  0  0  0  0
    5.1629    7.2774    0.9755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 45  1  0  0  0
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 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251311

>  <PubChem CID>
44441890

>  <Formula>
C26H32FN3O2

>  <Molecular Weight>
437.559000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC=C5F

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C26H32FN3O2/c1-28-17-20(14-19-15-21-18(16-24(19)28)6-5-9-25(21)32-2)26(31)30-12-10-29(11-13-30)23-8-4-3-7-22(23)27/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1

>  <InChI Key>
CHLMCHGGCOWFHI-YOSAUDMPSA-N

