
 CHEMBL251752

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.4264    0.4222   -1.2226 C   0  0  0  0  0
    2.6279    1.0137   -1.9164 C   0  0  0  0  0
    3.1678    0.4255   -2.8493 O   0  0  0  0  0
    3.1100    2.3600   -1.4728 C   0  0  0  0  0
    4.4865    2.6939   -1.4425 C   0  0  0  0  0
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    7.0111    2.1435   -1.7039 C   0  0  0  0  0
    8.0088    0.9719   -1.5590 C   0  0  0  0  0
    8.8973    1.0471   -0.3052 C   0  0  0  0  0
    9.4603    2.4656   -0.0791 C   0  0  0  0  0
    8.6857    3.5633   -0.6911 N   0  0  0  0  0
    7.2394    3.2592   -0.6676 C   0  0  0  0  0
    6.3076    4.4299   -1.0277 C   0  0  0  0  0
    4.8586    4.0000   -1.0556 C   0  0  0  0  0
    3.8747    4.9413   -0.7147 C   0  0  0  0  0
    2.5282    4.5970   -0.7271 C   0  0  0  0  0
    2.1459    3.3143   -1.1085 C   0  0  0  0  0
    9.0506    4.8403   -0.0844 C   0  0  0  0  0
    8.1706    0.5497    0.9534 C   0  0  0  0  0
    6.9488    0.3971    0.9639 O   0  0  0  0  0
    8.9267    0.3272    2.1080 N   0  0  0  0  0
   10.3465   -0.0680    2.0519 C   0  0  0  0  0
   11.0643    0.0092    3.4153 C   0  0  0  0  0
   10.2916   -0.7068    4.4586 N   0  0  0  0  0
    8.9461   -0.1045    4.5956 C   0  0  0  0  0
    8.1709   -0.1765    3.2680 C   0  0  0  0  0
   10.4542   -2.0937    4.5526 C   0  0  0  0  0
    9.3844   -2.9788    4.7815 C   0  0  0  0  0
    9.5632   -4.3667    4.8677 C   0  0  0  0  0
   10.8433   -4.9035    4.7488 C   0  0  0  0  0
   11.9377   -4.0600    4.5621 C   0  0  0  0  0
   11.7347   -2.6749    4.4775 C   0  0  0  0  0
   11.0395   -6.3544    4.8333 N   0  0  0  0  0
   12.1918   -6.7882    4.7009 O   0  0  0  0  0
   10.0399   -7.0622    5.0285 O   0  0  0  0  0
    0.5109    0.9125   -1.5627 H   0  0  0  0  0
    1.5313    0.5065   -0.1379 H   0  0  0  0  0
    1.3578   -0.6416   -1.4714 H   0  0  0  0  0
    5.4182    0.8485   -0.9900 H   0  0  0  0  0
    5.3834    1.2210   -2.7185 H   0  0  0  0  0
    7.1934    2.5798   -2.6997 H   0  0  0  0  0
    8.6728    0.9942   -2.4348 H   0  0  0  0  0
    7.4965    0.0031   -1.6091 H   0  0  0  0  0
    9.7267    0.3511   -0.4826 H   0  0  0  0  0
   10.4684    2.5029   -0.5116 H   0  0  0  0  0
    9.5788    2.6524    0.9959 H   0  0  0  0  0
    6.9531    2.9250    0.3388 H   0  0  0  0  0
    6.5651    4.8502   -2.0082 H   0  0  0  0  0
    6.4211    5.2272   -0.2834 H   0  0  0  0  0
    4.1595    5.9511   -0.4255 H   0  0  0  0  0
    1.7765    5.3317   -0.4501 H   0  0  0  0  0
    1.0848    3.0838   -1.1357 H   0  0  0  0  0
    8.6495    5.6794   -0.6619 H   0  0  0  0  0
   10.1391    4.9708   -0.0867 H   0  0  0  0  0
    8.6978    4.9205    0.9497 H   0  0  0  0  0
   10.8839    0.5656    1.3419 H   0  0  0  0  0
   10.3750   -1.0936    1.6652 H   0  0  0  0  0
   12.0960   -0.3394    3.3171 H   0  0  0  0  0
   11.1388    1.0634    3.7142 H   0  0  0  0  0
    8.3757   -0.5432    5.4216 H   0  0  0  0  0
    9.0768    0.9521    4.8660 H   0  0  0  0  0
    7.8900   -1.2103    3.0366 H   0  0  0  0  0
    7.2419    0.3970    3.3692 H   0  0  0  0  0
    8.3650   -2.6201    4.8874 H   0  0  0  0  0
    8.6940   -5.0014    5.0282 H   0  0  0  0  0
   12.9505   -4.4509    4.4923 H   0  0  0  0  0
   12.6192   -2.0500    4.3836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 17  1  0  0  0
  4  5  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
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 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 60  1  0  0  0
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 26 63  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL251752

>  <PubChem CID>
44441668

>  <Formula>
C27H32N4O4

>  <Molecular Weight>
476.577000

>  <IUPAC Name>
1-[(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]ethanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)C1=C2CC3CC(CN(C3CC2=CC=C1)C)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(=O)C1=C2C[C@H]3C[C@H](CN([C@@H]3CC2=CC=C1)C)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H32N4O4/c1-18(32)24-5-3-4-19-16-26-20(15-25(19)24)14-21(17-28(26)2)27(33)30-12-10-29(11-13-30)22-6-8-23(9-7-22)31(34)35/h3-9,20-21,26H,10-17H2,1-2H3/t20-,21-,26-/m1/s1

>  <InChI Key>
MWGZIXFRKZVJAV-IPVFLDMMSA-N

