
 CHEMBL3797813

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.4617   -1.1557    1.0296 C   0  0  0  0  0
    4.8911   -0.8131    0.5785 C   0  0  0  0  0
    5.9138   -1.5078    1.4919 C   0  0  0  0  0
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    5.0344    1.4704    1.6659 C   0  0  0  0  0
    4.9178    1.0369    2.8102 O   0  0  0  0  0
    5.2317    2.9737    1.3407 C   0  0  0  0  0
    4.4173    3.9753    2.1644 C   0  0  0  0  0
    4.6208    5.3540    1.9497 C   0  0  0  0  0
    3.9049    6.3128    2.6719 C   0  0  0  0  0
    2.9598    5.9077    3.6088 C   0  0  0  0  0
    2.7164    4.5548    3.8164 C   0  0  0  0  0
    3.4328    3.5963    3.0920 C   0  0  0  0  0
    2.0853    7.0830    4.5094 Cl  0  0  0  0  0
    6.6883    3.2524    1.3411 N   0  0  0  0  0
    7.3852    3.4710    2.6239 C   0  0  0  0  0
    8.1083    2.2440    3.1932 C   0  0  0  0  0
    9.1921    1.6873    2.3214 C   0  0  0  0  0
    9.5120    2.0790    1.0330 C   0  0  0  0  0
    8.8988    3.1357    0.1765 C   0  0  0  0  0
    7.3847    2.9688    0.1658 C   0  0  0  0  0
    6.8068    2.5805   -0.8538 O   0  0  0  0  0
   10.5371    1.2805    0.5915 N   0  0  0  0  0
   10.8808    0.3646    1.5577 C   0  0  0  0  0
   11.8408   -0.6542    1.5354 C   0  0  0  0  0
   11.9665   -1.4510    2.6775 C   0  0  0  0  0
   11.1662   -1.2332    3.7963 C   0  0  0  0  0
   10.2107   -0.2113    3.8002 C   0  0  0  0  0
   10.0612    0.6030    2.6594 C   0  0  0  0  0
    2.7199   -0.6798    0.3769 H   0  0  0  0  0
    3.2609   -0.8130    2.0499 H   0  0  0  0  0
    3.2853   -2.2370    1.0048 H   0  0  0  0  0
    5.7502   -1.2711    2.5478 H   0  0  0  0  0
    6.9369   -1.2057    1.2414 H   0  0  0  0  0
    5.8498   -2.5979    1.3966 H   0  0  0  0  0
    4.3780   -0.8706   -1.5488 H   0  0  0  0  0
    4.9322   -2.4258   -0.9055 H   0  0  0  0  0
    6.0942   -1.1259   -1.2215 H   0  0  0  0  0
    5.4880    1.0576   -0.2821 H   0  0  0  0  0
    4.8541    3.1097    0.3171 H   0  0  0  0  0
    5.3529    5.6890    1.2159 H   0  0  0  0  0
    4.0901    7.3690    2.4986 H   0  0  0  0  0
    1.9728    4.2314    4.5403 H   0  0  0  0  0
    3.2011    2.5507    3.2825 H   0  0  0  0  0
    6.6747    3.8349    3.3714 H   0  0  0  0  0
    8.1042    4.2855    2.4743 H   0  0  0  0  0
    8.5542    2.5304    4.1546 H   0  0  0  0  0
    7.3870    1.4484    3.4038 H   0  0  0  0  0
    9.1617    4.1374    0.5295 H   0  0  0  0  0
    9.2591    3.0603   -0.8567 H   0  0  0  0  0
   10.9677    1.3292   -0.3214 H   0  0  0  0  0
   12.4633   -0.8299    0.6644 H   0  0  0  0  0
   12.6984   -2.2552    2.6906 H   0  0  0  0  0
   11.2783   -1.8648    4.6739 H   0  0  0  0  0
    9.5849   -0.0547    4.6738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 11 12  2  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3797813

>  <PubChem CID>
127046451

>  <Formula>
C24H26ClN3O2

>  <Molecular Weight>
423.941000

>  <IUPAC Name>
N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N2CCC3=C(CC2=O)NC4=CC=CC=C34

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N2CCC3=C(CC2=O)NC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C24H26ClN3O2/c1-24(2,3)27-23(30)22(15-8-10-16(25)11-9-15)28-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(28)29/h4-11,22,26H,12-14H2,1-3H3,(H,27,30)

>  <InChI Key>
NAYOZXVQLJRKTB-UHFFFAOYSA-N

