
 CHEMBL251529

 77 81  0  0  0  0  0  0  0  0999 V2000
    1.9047   -0.1897   -2.0120 C   0  0  0  0  0
    2.9649    0.2177   -0.9741 C   0  0  0  0  0
    2.5327   -0.2652    0.4157 C   0  0  0  0  0
    4.2990   -0.4338   -1.3642 C   0  0  0  0  0
    3.0522    1.7497   -0.9403 C   0  0  0  0  0
    2.1122    2.4890   -1.2007 O   0  0  0  0  0
    4.3204    2.1599   -0.5102 O   0  0  0  0  0
    4.7766    3.4929   -0.2925 C   0  0  0  0  0
    3.9400    4.6033   -0.3682 C   0  0  0  0  0
    4.4529    5.8732   -0.1031 C   0  0  0  0  0
    5.7907    6.0302    0.2548 C   0  0  0  0  0
    6.6400    4.9189    0.3501 C   0  0  0  0  0
    6.1391    3.6360    0.0423 C   0  0  0  0  0
    7.0318    2.4211    0.1204 C   0  0  0  0  0
    8.5231    2.7763    0.1172 C   0  0  0  0  0
    9.3783    1.5577    0.4193 C   0  0  0  0  0
   10.8433    1.9102    0.1621 C   0  0  0  0  0
   11.2088    3.3363    0.6396 C   0  0  0  0  0
   10.2341    4.1176    1.4185 N   0  0  0  0  0
    8.8040    3.8513    1.1729 C   0  0  0  0  0
    8.0879    5.1449    0.7396 C   0  0  0  0  0
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   11.7480    0.8115    0.7233 C   0  0  0  0  0
   12.4568    1.0108    1.7099 O   0  0  0  0  0
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   11.1221   -0.7201   -1.2237 C   0  0  0  0  0
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   13.5745   -2.0023   -0.3677 C   0  0  0  0  0
   12.4985   -1.5463    0.6450 C   0  0  0  0  0
   12.4327   -3.5702   -1.9675 C   0  0  0  0  0
   12.4738   -4.6359   -1.0509 C   0  0  0  0  0
   11.9396   -5.9008   -1.3459 C   0  0  0  0  0
   11.3544   -6.1300   -2.5902 C   0  0  0  0  0
   11.3172   -5.1114   -3.5389 C   0  0  0  0  0
   11.8659   -3.8598   -3.2258 C   0  0  0  0  0
   10.7871   -7.4453   -2.9078 N   0  0  0  0  0
   10.2312   -7.5850   -4.0061 O   0  0  0  0  0
   10.8924   -8.3379   -2.0542 O   0  0  0  0  0
    2.1676    0.1826   -3.0090 H   0  0  0  0  0
    0.9190    0.2196   -1.7612 H   0  0  0  0  0
    1.8028   -1.2790   -2.0738 H   0  0  0  0  0
    1.5805    0.1884    0.7147 H   0  0  0  0  0
    3.2730    0.0049    1.1773 H   0  0  0  0  0
    2.4076   -1.3538    0.4382 H   0  0  0  0  0
    4.6728   -0.0320   -2.3125 H   0  0  0  0  0
    4.1919   -1.5189   -1.4779 H   0  0  0  0  0
    5.0713   -0.2641   -0.6057 H   0  0  0  0  0
    2.8899    4.5223   -0.6242 H   0  0  0  0  0
    3.8025    6.7413   -0.1686 H   0  0  0  0  0
    6.1693    7.0286    0.4650 H   0  0  0  0  0
    6.7754    1.8642    1.0306 H   0  0  0  0  0
    6.8374    1.7650   -0.7373 H   0  0  0  0  0
    8.7826    3.1579   -0.8821 H   0  0  0  0  0
    9.0585    0.7146   -0.2005 H   0  0  0  0  0
    9.2398    1.2354    1.4602 H   0  0  0  0  0
   11.0175    1.9411   -0.9205 H   0  0  0  0  0
   11.3602    3.9295   -0.2742 H   0  0  0  0  0
   12.1993    3.3621    1.1122 H   0  0  0  0  0
    8.3363    3.5105    2.1097 H   0  0  0  0  0
    8.6022    5.5888   -0.1234 H   0  0  0  0  0
    8.1314    5.8709    1.5616 H   0  0  0  0  0
    9.8847    4.7607    3.4033 H   0  0  0  0  0
   11.5693    4.4581    3.0248 H   0  0  0  0  0
   10.4655    3.0841    3.2657 H   0  0  0  0  0
   10.5829    0.1285   -1.6411 H   0  0  0  0  0
   10.4013   -1.5366   -1.0965 H   0  0  0  0  0
   11.8087   -1.2654   -3.2110 H   0  0  0  0  0
   12.9446   -0.2940   -2.3111 H   0  0  0  0  0
   14.1676   -2.8356    0.0215 H   0  0  0  0  0
   14.2872   -1.1792   -0.5102 H   0  0  0  0  0
   11.8016   -2.3661    0.8546 H   0  0  0  0  0
   12.9734   -1.2717    1.5915 H   0  0  0  0  0
   12.9171   -4.5184   -0.0669 H   0  0  0  0  0
   11.9970   -6.6851   -0.5943 H   0  0  0  0  0
   10.8859   -5.2670   -4.5255 H   0  0  0  0  0
   11.8664   -3.1181   -4.0201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
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 12 21  1  0  0  0
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 13 14  1  0  0  0
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 31 32  2  0  0  0
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 35 76  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL251529

>  <PubChem CID>
44441663

>  <Formula>
C30H38N4O5

>  <Molecular Weight>
534.657000

>  <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] 2,2-dimethylpropanoate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(=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)C(=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/C30H38N4O5/c1-30(2,3)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>
BXSFKFRTCWHCLY-XLGIIRLISA-N

