
 CHEMBL1076654

 80 85  0  0  0  0  0  0  0  0999 V2000
    4.4579    0.2837    1.8441 C   0  0  0  0  0
    4.4009    1.5677    1.0026 C   0  0  0  0  0
    2.9519    1.9589    0.6426 C   0  0  0  0  0
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    1.7997    0.0518   -2.4151 C   0  0  0  0  0
    1.0058   -0.9216   -1.8575 C   0  0  0  0  0
    0.8040   -1.0012   -0.4973 C   0  0  0  0  0
    1.4323   -0.0475    0.3094 C   0  0  0  0  0
    0.4715   -1.7562   -2.7887 O   0  0  0  0  0
    0.9919   -1.1745   -4.0016 C   0  0  0  0  0
    1.8605   -0.0456   -3.7716 O   0  0  0  0  0
    5.1099    2.6980    1.7918 C   0  0  0  0  0
    5.1911    4.0112    1.1238 N   0  0  0  0  0
    5.9172    3.9786   -0.1572 C   0  0  0  0  0
    7.4429    4.0137    0.0200 C   0  0  0  0  0
    7.8868    5.2935    0.7452 C   0  0  0  0  0
    6.6942    6.0420    1.3743 C   0  0  0  0  0
    5.7242    5.0414    2.0517 C   0  0  0  0  0
    4.5419    5.7889    2.6920 C   0  0  0  0  0
    5.0120    6.8751    3.6583 C   0  0  0  0  0
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    7.1679    7.1134    2.3659 C   0  0  0  0  0
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    9.0976    2.9782   -1.5491 N   0  0  0  0  0
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   12.1325    0.0404   -2.4352 C   0  0  0  0  0
   12.8017   -0.6788   -1.4231 C   0  0  0  0  0
   13.6619   -1.7557   -1.6977 C   0  0  0  0  0
   13.8877   -2.1382   -3.0177 C   0  0  0  0  0
   13.2757   -1.4395   -4.0542 C   0  0  0  0  0
   12.4248   -0.3628   -3.7560 C   0  0  0  0  0
   14.7747   -3.2681   -3.3173 N   0  0  0  0  0
   14.9288   -3.5823   -4.5052 O   0  0  0  0  0
   15.3129   -3.8461   -2.3608 O   0  0  0  0  0
    5.4933    0.0430    2.1093 H   0  0  0  0  0
    4.0638   -0.5755    1.2934 H   0  0  0  0  0
    3.8866    0.3906    2.7720 H   0  0  0  0  0
    4.9586    1.3560    0.0829 H   0  0  0  0  0
    2.9360    2.9277    0.1268 H   0  0  0  0  0
    2.3617    2.1040    1.5563 H   0  0  0  0  0
    3.0641    1.7561   -2.1101 H   0  0  0  0  0
    0.1791   -1.7756   -0.0694 H   0  0  0  0  0
    1.2878   -0.0903    1.3866 H   0  0  0  0  0
    1.5519   -1.9427   -4.5469 H   0  0  0  0  0
    0.1489   -0.8484   -4.6221 H   0  0  0  0  0
    6.1178    2.3584    2.0642 H   0  0  0  0  0
    4.5648    2.8238    2.7371 H   0  0  0  0  0
    5.6252    3.1226   -0.7708 H   0  0  0  0  0
    5.5863    4.8412   -0.7520 H   0  0  0  0  0
    7.7146    3.1411    0.6188 H   0  0  0  0  0
    8.4213    5.9734    0.0699 H   0  0  0  0  0
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    6.1578    6.5675    0.5708 H   0  0  0  0  0
    6.2941    4.5520    2.8559 H   0  0  0  0  0
    3.9225    6.2480    1.9103 H   0  0  0  0  0
    3.8963    5.0894    3.2369 H   0  0  0  0  0
    4.1447    7.4267    4.0394 H   0  0  0  0  0
    5.4972    6.4077    4.5238 H   0  0  0  0  0
    5.4562    8.4192    2.2232 H   0  0  0  0  0
    6.3465    8.5673    3.7358 H   0  0  0  0  0
    7.8110    7.8394    1.8548 H   0  0  0  0  0
    7.7713    6.6540    3.1587 H   0  0  0  0  0
    9.6362    2.6287    0.4753 H   0  0  0  0  0
   10.8279    3.4371   -0.5261 H   0  0  0  0  0
   11.5882    1.2296   -0.0334 H   0  0  0  0  0
   10.0705    0.4634   -0.5596 H   0  0  0  0  0
   10.6706    1.5327   -4.1804 H   0  0  0  0  0
    9.4852    0.6852   -3.1660 H   0  0  0  0  0
   10.3356    3.6380   -3.0713 H   0  0  0  0  0
    8.7936    2.9791   -3.6326 H   0  0  0  0  0
   12.6838   -0.4275   -0.3746 H   0  0  0  0  0
   14.1427   -2.2710   -0.8691 H   0  0  0  0  0
   13.4475   -1.7025   -5.0958 H   0  0  0  0  0
   12.0097    0.1560   -4.6136 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>
CHEMBL1076654

>  <PubChem CID>
46880577

>  <Formula>
C31H40N4O5

>  <Molecular Weight>
548.684000

>  <IUPAC Name>
[(3S,4aS,8aR)-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-SVYKIPJPSA-N

