
 CHEMBL250305

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.0229   -0.3138   -0.0445 C   0  0  0  0  0
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    3.3342   -5.0313   -0.1738 C   0  0  0  0  0
    6.9627   -4.1183   -2.0057 O   0  0  0  0  0
    7.8852   -5.1545   -2.3158 C   0  0  0  0  0
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    5.2548    3.2014   -1.4247 O   0  0  0  0  0
    4.5580    3.7095    0.6908 N   0  0  0  0  0
    4.3600    3.3362    2.0999 C   0  0  0  0  0
    5.5952    3.6996    2.9520 C   0  0  0  0  0
    5.9412    5.1301    2.7621 N   0  0  0  0  0
    6.1868    5.4641    1.3300 C   0  0  0  0  0
    4.9224    5.1235    0.5125 C   0  0  0  0  0
    6.6269    5.8203    3.7631 C   0  0  0  0  0
    6.5657    7.2318    3.9032 C   0  0  0  0  0
    7.1898    7.8882    4.9829 C   0  0  0  0  0
    7.8637    7.1482    5.9556 C   0  0  0  0  0
    7.9487    5.7623    5.8448 C   0  0  0  0  0
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    8.4580    7.8275    7.1129 N   0  0  0  0  0
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    8.4216    9.0655    7.1322 O   0  0  0  0  0
    5.8013    8.0601    3.0130 C   0  0  0  0  0
    5.2098    8.7589    2.2953 N   0  0  0  0  0
    0.4014    0.5374    0.2589 H   0  0  0  0  0
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    2.4454    1.9525    0.6932 H   0  0  0  0  0
    2.4121    1.5198   -1.0006 H   0  0  0  0  0
    4.8777    1.0052    0.7561 H   0  0  0  0  0
    5.9147    0.4363   -1.3399 H   0  0  0  0  0
    4.5210    0.9196   -2.2686 H   0  0  0  0  0
    3.5360   -1.0622   -2.1140 H   0  0  0  0  0
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    1.9319   -2.6299   -0.7914 H   0  0  0  0  0
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    6.1228   -1.7502   -0.6421 H   0  0  0  0  0
    5.7499   -1.9252   -2.3653 H   0  0  0  0  0
    6.0283   -6.6438   -1.4216 H   0  0  0  0  0
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    2.3854   -5.2593    0.3075 H   0  0  0  0  0
    8.7855   -4.6882   -2.7273 H   0  0  0  0  0
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    4.1445    2.2746    2.2238 H   0  0  0  0  0
    3.4872    3.8946    2.4584 H   0  0  0  0  0
    5.3487    3.4829    3.9976 H   0  0  0  0  0
    6.4482    3.0745    2.6568 H   0  0  0  0  0
    6.4457    6.5115    1.1654 H   0  0  0  0  0
    7.0352    4.8699    0.9671 H   0  0  0  0  0
    4.0734    5.7200    0.8693 H   0  0  0  0  0
    5.0749    5.3664   -0.5432 H   0  0  0  0  0
    7.1114    8.9724    5.0676 H   0  0  0  0  0
    8.4652    5.1630    6.5926 H   0  0  0  0  0
    7.4452    4.0374    4.7091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 23 24  1  0  0  0
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 27 35  1  0  0  0
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 29 30  1  0  0  0
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 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 35 36  3  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL250305

>  <PubChem CID>
44441917

>  <Formula>
C27H31N5O4

>  <Molecular Weight>
489.576000

>  <IUPAC Name>
2-[4-[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=C(C=C(C=C5)[N+](=O)[O-])C#N

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=C(C=C(C=C5)[N+](=O)[O-])C#N

>  <InChI Std. ID>
InChI=1S/C27H31N5O4/c1-29-17-21(12-19-14-23-18(15-25(19)29)4-3-5-26(23)36-2)27(33)31-10-8-30(9-11-31)24-7-6-22(32(34)35)13-20(24)16-28/h3-7,13,19,21,25H,8-12,14-15,17H2,1-2H3/t19-,21-,25-/m1/s1

>  <InChI Key>
KPXPZPCOBCPHSK-DZRGJMJISA-N

