
 CHEMBL251751

 78 82  0  0  0  0  0  0  0  0999 V2000
    2.2894    6.1842   -0.3329 C   0  0  0  0  0
    2.1629    4.6567   -0.2654 C   0  0  0  0  0
    1.5952    4.1922    1.0787 C   0  0  0  0  0
    1.2156    4.2024   -1.3873 C   0  0  0  0  0
    3.4192    3.9941   -0.5559 O   0  0  0  0  0
    4.5236    4.2280    0.1993 C   0  0  0  0  0
    4.5821    4.9407    1.1877 O   0  0  0  0  0
    5.5799    3.5338   -0.3836 O   0  0  0  0  0
    6.9137    3.8657   -0.0515 C   0  0  0  0  0
    7.2880    5.2072    0.0930 C   0  0  0  0  0
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    9.5739    4.5265    0.3891 C   0  0  0  0  0
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    8.1947   -1.0725   -0.1338 C   0  0  0  0  0
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   10.9463   -0.1922    0.3991 N   0  0  0  0  0
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    5.9740  -10.6620   -1.7386 C   0  0  0  0  0
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    5.5269  -11.9617   -2.2536 N   0  0  0  0  0
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    6.2592  -12.9429   -2.0596 O   0  0  0  0  0
    2.7622    6.4962   -1.2708 H   0  0  0  0  0
    2.9047    6.5833    0.4786 H   0  0  0  0  0
    1.3079    6.6663   -0.2627 H   0  0  0  0  0
    2.2281    4.4988    1.9168 H   0  0  0  0  0
    1.5325    3.0989    1.1168 H   0  0  0  0  0
    0.5947    4.6033    1.2513 H   0  0  0  0  0
    1.6063    4.4977   -2.3685 H   0  0  0  0  0
    0.2135    4.6289   -1.2728 H   0  0  0  0  0
    1.1285    3.1099   -1.4065 H   0  0  0  0  0
    6.5593    6.0091    0.0197 H   0  0  0  0  0
    8.9119    6.5734    0.4508 H   0  0  0  0  0
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    6.9150    1.0993    0.7672 H   0  0  0  0  0
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    9.2095   -2.4776   -1.4083 H   0  0  0  0  0
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   11.5342   -2.0933   -0.3286 H   0  0  0  0  0
    9.4247    0.6995    1.5717 H   0  0  0  0  0
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   12.4206   -1.1584    1.5760 H   0  0  0  0  0
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    7.4310   -3.6131   -1.3039 H   0  0  0  0  0
    6.5532   -4.1367    0.1293 H   0  0  0  0  0
    6.1419   -5.7032   -1.6593 H   0  0  0  0  0
    7.8659   -5.9026   -2.0106 H   0  0  0  0  0
    8.4881   -7.6075    1.3326 H   0  0  0  0  0
    9.3551   -7.0306   -0.1157 H   0  0  0  0  0
    7.9147   -5.3366    2.0020 H   0  0  0  0  0
    9.6575   -5.4915    1.7459 H   0  0  0  0  0
    8.5838   -9.2933   -0.0907 H   0  0  0  0  0
    7.8363  -11.4281   -0.9297 H   0  0  0  0  0
    4.2058   -9.5891   -2.3952 H   0  0  0  0  0
    4.9365   -7.4484   -1.5002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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  2  5  1  0  0  0
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  6  8  1  0  0  0
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  8  9  1  0  0  0
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  9 14  1  0  0  0
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL251751

>  <PubChem CID>
44441664

>  <Formula>
C30H38N4O6

>  <Molecular Weight>
550.656000

>  <IUPAC Name>
[(3R,4aR,10aR)-1-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] tert-butyl carbonate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)OC1=CC=CC2=C1CC3CC(CN(C3C2)C)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)(C)OC(=O)OC1=CC=CC2=C1C[C@H]3C[C@H](CN([C@@H]3C2)C)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C30H38N4O6/c1-30(2,3)40-29(36)39-27-7-5-6-20-18-26-21(17-25(20)27)16-22(19-31(26)4)28(35)33-14-12-32(13-15-33)23-8-10-24(11-9-23)34(37)38/h5-11,21-22,26H,12-19H2,1-4H3/t21-,22-,26-/m1/s1

>  <InChI Key>
GOBGUMSSKZMSKQ-XLGIIRLISA-N

