
 CHEMBL1076653

 80 85  0  0  0  0  0  0  0  0999 V2000
    1.3849    0.7110    1.1814 C   0  0  0  0  0
    2.7593    0.6613    0.4928 C   0  0  0  0  0
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    1.3782   -2.9338   -1.7418 C   0  0  0  0  0
    2.0133   -1.8444   -1.1346 C   0  0  0  0  0
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    1.5016    0.6844    2.2706 H   0  0  0  0  0
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    4.9289    4.5406   -0.6782 H   0  0  0  0  0
    3.8572    4.5775    0.7180 H   0  0  0  0  0
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    5.3991    5.8903    2.0241 H   0  0  0  0  0
    7.2035    5.9861   -0.4368 H   0  0  0  0  0
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    8.8111    4.6671    0.8426 H   0  0  0  0  0
    7.7272    4.5895    2.2287 H   0  0  0  0  0
    9.8383    0.2235    0.5450 H   0  0  0  0  0
   10.4126    1.4057   -0.6465 H   0  0  0  0  0
   12.1456   -0.2390   -0.2851 H   0  0  0  0  0
   11.0290   -1.5915   -0.5386 H   0  0  0  0  0
   10.5541   -0.9025   -4.1646 H   0  0  0  0  0
   10.0184   -1.9465   -2.8256 H   0  0  0  0  0
    9.4416    1.0496   -3.1608 H   0  0  0  0  0
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   11.9480   -3.0504   -3.3753 H   0  0  0  0  0
   14.1203   -4.0285   -3.9297 H   0  0  0  0  0
   16.0939   -0.4240   -2.5722 H   0  0  0  0  0
   13.8986    0.5476   -2.0133 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL1076653

>  <PubChem CID>
46880576

>  <Formula>
C31H40N4O5

>  <Molecular Weight>
548.684000

>  <IUPAC Name>
[(3S,4aS,8aS)-1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OCO2)CN3CC(CC4C3CCCC4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(CC1=CC2=C(C=C1)OCO2)CN3C[C@H](C[C@H]4[C@@H]3CCCC4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H40N4O5/c1-22(16-23-6-11-29-30(17-23)40-21-39-29)19-34-20-25(18-24-4-2-3-5-28(24)34)31(36)33-14-12-32(13-15-33)26-7-9-27(10-8-26)35(37)38/h6-11,17,22,24-25,28H,2-5,12-16,18-21H2,1H3/t22?,24-,25-,28-/m0/s1

>  <InChI Key>
ATZADORLXNSGND-KHHYLTRUSA-N

