
 CHEMBL250314

 70 74  0  0  0  0  0  0  0  0999 V2000
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    4.1049    9.3620    2.3339 C   0  0  0  0  0
    3.8944   10.6396    1.9025 F   0  0  0  0  0
    5.2910    8.9671    1.7822 F   0  0  0  0  0
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    2.3495    1.3526   -0.9696 H   0  0  0  0  0
    4.7907    0.6410    0.7518 H   0  0  0  0  0
    5.7967    0.2281   -1.4268 H   0  0  0  0  0
    4.3603    0.7484   -2.2669 H   0  0  0  0  0
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    2.1768   -3.0888    0.8535 H   0  0  0  0  0
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    5.6273   -2.1322   -2.4476 H   0  0  0  0  0
    6.0530   -6.8193   -1.4029 H   0  0  0  0  0
    3.9256   -7.3203   -0.3021 H   0  0  0  0  0
    2.3662   -5.5084    0.3010 H   0  0  0  0  0
    8.3952   -4.7885   -3.3584 H   0  0  0  0  0
    6.9101   -5.7216   -3.5895 H   0  0  0  0  0
    8.0051   -6.0529   -2.1904 H   0  0  0  0  0
    5.5917    4.9584   -0.0731 H   0  0  0  0  0
    6.3499    4.5442    1.4632 H   0  0  0  0  0
    5.0062    6.6054    1.7133 H   0  0  0  0  0
    3.5958    5.8159    1.0259 H   0  0  0  0  0
    3.2896    3.4821    4.0251 H   0  0  0  0  0
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    7.0763    6.0938    7.1356 H   0  0  0  0  0
    7.2051    3.9885    5.7994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL250314

>  <PubChem CID>
44441872

>  <Formula>
C26H31F3N4O5S

>  <Molecular Weight>
568.612000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=C(C=CC=N5)OS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=C(C=CC=N5)OS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H31F3N4O5S/c1-31-16-19(13-18-14-20-17(15-21(18)31)5-3-6-22(20)37-2)25(34)33-11-9-32(10-12-33)24-23(7-4-8-30-24)38-39(35,36)26(27,28)29/h3-8,18-19,21H,9-16H2,1-2H3/t18-,19-,21-/m1/s1

>  <InChI Key>
HXSFAPIPSVCGNS-SFHLNBCPSA-N

