
 CHEMBL401091

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.1714   -2.0875    2.4966 C   0  0  0  0  0
    3.3467   -1.6426    1.7589 N   0  0  0  0  0
    3.0593   -0.4802    0.9166 C   0  0  0  0  0
    4.3561    0.2069    0.4402 C   0  0  0  0  0
    5.4653   -0.8178    0.1115 C   0  0  0  0  0
    4.8527   -2.1860   -0.1884 C   0  0  0  0  0
    4.0808   -2.7154    1.0438 C   0  0  0  0  0
    3.2606   -3.9380    0.5709 C   0  0  0  0  0
    4.0808   -4.9427   -0.2143 C   0  0  0  0  0
    3.5539   -6.2314   -0.3976 C   0  0  0  0  0
    4.2569   -7.1945   -1.1157 C   0  0  0  0  0
    5.4984   -6.8796   -1.6623 C   0  0  0  0  0
    6.0387   -5.5967   -1.5043 C   0  0  0  0  0
    5.3243   -4.6068   -0.7948 C   0  0  0  0  0
    5.9060   -3.2164   -0.6116 C   0  0  0  0  0
    7.3309   -5.3316   -2.0779 C   0  0  0  0  0
    8.3747   -5.1268   -2.5384 N   0  0  0  0  0
    3.9973    1.0684   -0.7740 C   0  0  0  0  0
    4.3354    0.7306   -1.9104 O   0  0  0  0  0
    3.1935    2.1861   -0.5660 N   0  0  0  0  0
    3.1928    2.9884    0.6687 C   0  0  0  0  0
    4.1485    4.1984    0.5336 C   0  0  0  0  0
    3.8345    4.9883   -0.6837 N   0  0  0  0  0
    3.7485    4.1790   -1.9236 C   0  0  0  0  0
    2.8079    2.9728   -1.7440 C   0  0  0  0  0
    3.0529    6.1267   -0.5192 C   0  0  0  0  0
    3.4992    7.1534    0.3330 C   0  0  0  0  0
    2.7827    8.3446    0.4985 C   0  0  0  0  0
    1.5832    8.5221   -0.1929 C   0  0  0  0  0
    1.1065    7.5192   -1.0404 C   0  0  0  0  0
    1.8465    6.3402   -1.2024 C   0  0  0  0  0
    0.8285    9.7716   -0.0422 N   0  0  0  0  0
   -0.2528    9.8674   -0.6408 O   0  0  0  0  0
    1.3147   10.6567    0.6765 O   0  0  0  0  0
    1.7870   -1.2778    3.1273 H   0  0  0  0  0
    2.4247   -2.9088    3.1756 H   0  0  0  0  0
    1.3602   -2.4095    1.8346 H   0  0  0  0  0
    2.4773    0.2540    1.4879 H   0  0  0  0  0
    2.4242   -0.7713    0.0683 H   0  0  0  0  0
    4.7691    0.8529    1.2219 H   0  0  0  0  0
    6.1306   -0.9089    0.9811 H   0  0  0  0  0
    6.0983   -0.4814   -0.7176 H   0  0  0  0  0
    4.1533   -2.0626   -1.0295 H   0  0  0  0  0
    4.8175   -3.0844    1.7725 H   0  0  0  0  0
    2.4297   -3.6086   -0.0665 H   0  0  0  0  0
    2.8358   -4.4516    1.4418 H   0  0  0  0  0
    2.5858   -6.4914    0.0273 H   0  0  0  0  0
    3.8396   -8.1897   -1.2454 H   0  0  0  0  0
    6.0436   -7.6438   -2.2152 H   0  0  0  0  0
    6.7029   -3.2732    0.1412 H   0  0  0  0  0
    6.3556   -2.8745   -1.5517 H   0  0  0  0  0
    3.4716    2.3964    1.5408 H   0  0  0  0  0
    2.1652    3.3375    0.8255 H   0  0  0  0  0
    4.1039    4.7980    1.4496 H   0  0  0  0  0
    5.1792    3.8342    0.4419 H   0  0  0  0  0
    3.4476    4.7846   -2.7861 H   0  0  0  0  0
    4.7585    3.8120   -2.1463 H   0  0  0  0  0
    1.7759    3.3028   -1.5824 H   0  0  0  0  0
    2.8114    2.3561   -2.6487 H   0  0  0  0  0
    4.4528    7.0480    0.8475 H   0  0  0  0  0
    3.1829    9.1173    1.1513 H   0  0  0  0  0
    0.1731    7.6361   -1.5870 H   0  0  0  0  0
    1.4437    5.5868   -1.8721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  3  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 53  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL401091

>  <PubChem CID>
44441667

>  <Formula>
C26H29N5O3

>  <Molecular Weight>
459.550000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CC=CC(=C3C2)C#N)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CC=CC(=C3C2)C#N)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H29N5O3/c1-28-17-21(13-20-14-24-18(15-25(20)28)3-2-4-19(24)16-27)26(32)30-11-9-29(10-12-30)22-5-7-23(8-6-22)31(33)34/h2-8,20-21,25H,9-15,17H2,1H3/t20-,21-,25-/m1/s1

>  <InChI Key>
BEZVKARNLOFCGJ-DNRQZRRGSA-N

