
 CHEMBL1076652

 80 85  0  0  0  0  0  0  0  0999 V2000
    2.3757    2.2798    4.0285 C   0  0  0  0  0
    3.3564    2.8639    3.0024 C   0  0  0  0  0
    2.6386    3.5176    1.8020 C   0  0  0  0  0
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    1.6670    7.1690    1.7775 C   0  0  0  0  0
    0.4652    7.1531    2.4444 C   0  0  0  0  0
   -0.0719    5.9868    2.9409 C   0  0  0  0  0
    0.6407    4.8015    2.7302 C   0  0  0  0  0
   -0.0998    8.3871    2.5292 O   0  0  0  0  0
    0.8637    9.1738    1.7992 C   0  0  0  0  0
    2.0058    8.4157    1.3521 O   0  0  0  0  0
    4.3594    3.7950    3.7251 C   0  0  0  0  0
    5.4895    4.3318    2.9209 N   0  0  0  0  0
    6.2770    3.2169    2.3521 C   0  0  0  0  0
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    9.1061    1.8470   -3.6212 C   0  0  0  0  0
    7.8501    1.4819   -4.1372 C   0  0  0  0  0
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    8.8344   -0.3452   -5.3656 C   0  0  0  0  0
   10.0986   -0.0001   -4.8859 C   0  0  0  0  0
   10.2237    1.0919   -4.0227 C   0  0  0  0  0
    8.6830   -1.4985   -6.2492 N   0  0  0  0  0
    9.5132   -2.4123   -6.1427 O   0  0  0  0  0
    7.7308   -1.4926   -7.0408 O   0  0  0  0  0
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    1.6137    1.6636    3.5402 H   0  0  0  0  0
    1.8756    3.0605    4.6094 H   0  0  0  0  0
    3.8992    1.9961    2.6063 H   0  0  0  0  0
    1.9328    2.7960    1.3681 H   0  0  0  0  0
    3.3767    3.6936    1.0082 H   0  0  0  0  0
    3.3508    6.0580    1.0487 H   0  0  0  0  0
   -1.0216    5.9873    3.4626 H   0  0  0  0  0
    0.2128    3.8676    3.0865 H   0  0  0  0  0
    0.3667    9.6098    0.9242 H   0  0  0  0  0
    1.2138    9.9872    2.4444 H   0  0  0  0  0
    4.7709    3.2515    4.5876 H   0  0  0  0  0
    3.7732    4.6166    4.1458 H   0  0  0  0  0
    6.4643    2.4769    3.1440 H   0  0  0  0  0
    5.6792    2.7109    1.5854 H   0  0  0  0  0
    8.1478    2.5897    1.5805 H   0  0  0  0  0
    9.4132    4.7018    2.2597 H   0  0  0  0  0
    8.6818    3.8224    3.5948 H   0  0  0  0  0
    7.4467    6.2177    2.1494 H   0  0  0  0  0
    6.5271    4.7990    4.6986 H   0  0  0  0  0
    5.2982    7.0846    3.0475 H   0  0  0  0  0
    4.5879    6.4242    4.5130 H   0  0  0  0  0
    5.7963    8.5045    4.9798 H   0  0  0  0  0
    6.4488    7.1373    5.8780 H   0  0  0  0  0
    7.6306    8.4375    3.3829 H   0  0  0  0  0
    8.3065    8.4491    5.0097 H   0  0  0  0  0
    9.4377    6.8028    3.5189 H   0  0  0  0  0
    8.7106    6.0301    4.9263 H   0  0  0  0  0
    9.9844    3.0815    0.6736 H   0  0  0  0  0
   10.7460    4.0531   -0.5832 H   0  0  0  0  0
   10.4860    1.7319   -1.3585 H   0  0  0  0  0
    8.7472    1.7508   -0.9988 H   0  0  0  0  0
    8.2373    4.4445   -3.7163 H   0  0  0  0  0
    7.2739    3.5746   -2.4976 H   0  0  0  0  0
    9.5274    5.5695   -1.9136 H   0  0  0  0  0
    7.7957    5.8289   -1.6622 H   0  0  0  0  0
    6.9466    2.0123   -3.8540 H   0  0  0  0  0
    6.7161    0.1288   -5.3661 H   0  0  0  0  0
   10.9848   -0.5623   -5.1718 H   0  0  0  0  0
   11.2129    1.3687   -3.6619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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  1 43  1  0  0  0
  2 13  1  0  0  0
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  4  9  1  0  0  0
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  6  7  2  0  0  0
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 38 40  1  0  0  0
 38 39  2  0  0  0
M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL1076652

>  <PubChem CID>
46880575

>  <Formula>
C31H40N4O5

>  <Molecular Weight>
548.684000

>  <IUPAC Name>
[(3R,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-HOBDMLJSSA-N

