
 CHEMBL121744

 56 60  0  0  0  0  0  0  0  0999 V2000
    8.3075    2.3454   -0.1001 C   0  0  0  0  0
    7.1401    1.5619   -0.3022 O   0  0  0  0  0
    5.9248    2.1079    0.0286 C   0  0  0  0  0
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    4.7646    1.3462   -0.2618 C   0  0  0  0  0
    4.7391    0.0821   -0.9027 N   0  0  0  0  0
    4.8683   -0.9980    0.0977 C   0  0  0  0  0
    4.7943   -2.3853   -0.5771 C   0  0  0  0  0
    5.7713   -2.5952   -1.6742 N   0  0  0  0  0
    5.5184   -1.5158   -2.6704 C   0  0  0  0  0
    5.5840   -0.0712   -2.1067 C   0  0  0  0  0
    7.1737   -2.5540   -1.2130 C   0  0  0  0  0
    7.5483   -3.6441   -0.1896 C   0  0  0  0  0
    7.3075   -5.0642   -0.7510 C   0  0  0  0  0
    7.8553   -6.0523    0.2178 C   0  0  0  0  0
    8.8293   -5.8157    1.1680 C   0  0  0  0  0
    9.4476   -4.5036    1.2970 C   0  0  0  0  0
   10.3115   -4.2523    2.1326 O   0  0  0  0  0
    9.0186   -3.4621    0.2631 C   0  0  0  0  0
    9.0215   -7.0257    1.8902 C   0  0  0  0  0
    9.8474   -7.4134    2.9643 C   0  0  0  0  0
    9.7807   -8.7253    3.4456 C   0  0  0  0  0
    8.9082   -9.6489    2.8737 C   0  0  0  0  0
    8.0772   -9.2902    1.8074 C   0  0  0  0  0
    8.1540   -7.9738    1.3374 C   0  0  0  0  0
    7.4600   -7.3559    0.3190 N   0  0  0  0  0
    9.1619    1.7706   -0.4712 H   0  0  0  0  0
    8.4747    2.5350    0.9648 H   0  0  0  0  0
    8.2642    3.2792   -0.6706 H   0  0  0  0  0
    6.6605    3.9531    0.9251 H   0  0  0  0  0
    4.4698    4.7527    1.6309 H   0  0  0  0  0
    2.4371    3.3980    1.1941 H   0  0  0  0  0
    2.6227    1.2528   -0.0112 H   0  0  0  0  0
    4.0459   -0.9370    0.8223 H   0  0  0  0  0
    5.8059   -0.9026    0.6592 H   0  0  0  0  0
    4.8831   -3.1723    0.1786 H   0  0  0  0  0
    3.7870   -2.5176   -0.9963 H   0  0  0  0  0
    6.2218   -1.6133   -3.5069 H   0  0  0  0  0
    4.5229   -1.6799   -3.1041 H   0  0  0  0  0
    6.6358    0.1521   -1.9251 H   0  0  0  0  0
    5.2337    0.6223   -2.8808 H   0  0  0  0  0
    7.4273   -1.5791   -0.7817 H   0  0  0  0  0
    7.8246   -2.6766   -2.0891 H   0  0  0  0  0
    6.9347   -3.5225    0.7136 H   0  0  0  0  0
    7.8143   -5.1855   -1.7159 H   0  0  0  0  0
    6.2376   -5.2404   -0.9073 H   0  0  0  0  0
    9.1422   -2.4711    0.7161 H   0  0  0  0  0
    9.7011   -3.5357   -0.5914 H   0  0  0  0  0
   10.5298   -6.6976    3.4158 H   0  0  0  0  0
   10.4173   -9.0236    4.2746 H   0  0  0  0  0
    8.8714  -10.6648    3.2623 H   0  0  0  0  0
    7.3986  -10.0125    1.3658 H   0  0  0  0  0
    6.7585   -7.8071   -0.2525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 15 16  1  0  0  0
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 16 22  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL121744

>  <PubChem CID>
10715378

>  <Formula>
C24H27N3O2

>  <Molecular Weight>
389.499000

>  <IUPAC Name>
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,3,9-tetrahydrocarbazol-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3CC4=C(C(=O)C3)C5=CC=CC=C5N4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3CC4=C(C(=O)C3)C5=CC=CC=C5N4

>  <InChI Std. ID>
InChI=1S/C24H27N3O2/c1-29-23-9-5-4-8-21(23)27-12-10-26(11-13-27)16-17-14-20-24(22(28)15-17)18-6-2-3-7-19(18)25-20/h2-9,17,25H,10-16H2,1H3

>  <InChI Key>
IHQJQJGQVPNKSI-UHFFFAOYSA-N

