
 CHEMBL249112

 66 70  0  0  0  0  0  0  0  0999 V2000
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   11.2101    7.8704    5.1740 O   0  0  0  0  0
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    8.6515   -4.7771   -2.9675 H   0  0  0  0  0
    7.3116   -5.9039   -3.2096 H   0  0  0  0  0
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    3.6445    4.0396    2.3694 H   0  0  0  0  0
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    8.5734    6.2513    1.5429 H   0  0  0  0  0
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    7.6889    6.5950    6.4186 H   0  0  0  0  0
    5.9705    5.6802    4.9353 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  2  3  1  0  0  0
  2  7  1  0  0  0
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  4  5  1  0  0  0
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M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL249112

>  <PubChem CID>
44441680

>  <Formula>
C26H32N4O4

>  <Molecular Weight>
464.566000

>  <IUPAC Name>
[(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m0/s1

>  <InChI Key>
INULNSAIIZKOQE-SKPFHBQLSA-N

