
 CHEMBL250098

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.0614   -0.1765   -0.0332 C   0  0  0  0  0
    2.4307   -0.0579    0.4601 N   0  0  0  0  0
    2.9497    1.2986    0.1996 C   0  0  0  0  0
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    0.4583    0.6812    0.2879 H   0  0  0  0  0
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    4.9423    0.9175    0.8807 H   0  0  0  0  0
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    4.3843    1.0329   -2.1454 H   0  0  0  0  0
    3.4670   -0.9938   -2.0579 H   0  0  0  0  0
    4.0834   -1.2066    0.9159 H   0  0  0  0  0
    1.8927   -2.5649   -0.7201 H   0  0  0  0  0
    2.2609   -2.7831    1.0032 H   0  0  0  0  0
    6.0925   -1.7192   -0.6852 H   0  0  0  0  0
    5.6410   -1.9000   -2.3887 H   0  0  0  0  0
    5.9588   -6.6118   -1.3778 H   0  0  0  0  0
    3.8550   -7.0528   -0.2201 H   0  0  0  0  0
    2.3690   -5.1996    0.4369 H   0  0  0  0  0
    8.6425   -4.6868   -2.8644 H   0  0  0  0  0
    7.3143   -5.8239   -3.1217 H   0  0  0  0  0
    8.1106   -5.6817   -1.5049 H   0  0  0  0  0
    6.0127    5.1171   -0.3370 H   0  0  0  0  0
    7.6169    4.4933   -0.7364 H   0  0  0  0  0
    7.7173    5.8196    1.3353 H   0  0  0  0  0
    6.4441    4.8416    2.0896 H   0  0  0  0  0
    8.5940    1.7297    2.1294 H   0  0  0  0  0
    6.9541    2.3042    2.5356 H   0  0  0  0  0
    8.1772    2.1390   -0.2790 H   0  0  0  0  0
    6.9746    1.0442    0.3991 H   0  0  0  0  0
    8.2016    2.7250    4.4058 H   0  0  0  0  0
    9.4530    3.4837    6.3500 H   0  0  0  0  0
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    9.9599    5.8683    2.0317 H   0  0  0  0  0
   13.1680    4.3165    6.0691 H   0  0  0  0  0
   13.6506    5.6667    7.1357 H   0  0  0  0  0
   13.2912    5.9883    5.4181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL250098

>  <PubChem CID>
44441913

>  <Formula>
C27H35N3O4S

>  <Molecular Weight>
497.654000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H35N3O4S/c1-28-18-21(15-20-16-24-19(17-25(20)28)5-4-6-26(24)34-2)27(31)30-13-11-29(12-14-30)22-7-9-23(10-8-22)35(3,32)33/h4-10,20-21,25H,11-18H2,1-3H3/t20-,21-,25-/m1/s1

>  <InChI Key>
KDQDCWZWDFNVFY-DNRQZRRGSA-N

