
 CHEMBL3800049

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.2762    0.2541   -0.8915 C   0  0  0  0  0
    1.2029    0.8627    0.4846 C   0  0  0  0  0
    0.7341    0.1383    1.6071 C   0  0  0  0  0
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    1.5305   -2.2765    2.9486 O   0  0  0  0  0
    0.0115   -3.6307    1.5680 C   0  0  0  0  0
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    0.4658   -7.2029    3.9895 C   0  0  0  0  0
    0.4410   -5.9606    4.6163 C   0  0  0  0  0
    0.3006   -4.7975    3.8535 C   0  0  0  0  0
    0.6261   -8.6333    4.9319 Cl  0  0  0  0  0
   -1.3891   -3.5081    1.0847 N   0  0  0  0  0
   -2.5123   -3.5856    2.0415 C   0  0  0  0  0
   -3.0651   -2.2350    2.5196 C   0  0  0  0  0
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   -3.8383    0.6945    0.3477 C   0  0  0  0  0
   -4.0724    2.0604    0.1511 C   0  0  0  0  0
   -4.2137    2.8635    1.2861 C   0  0  0  0  0
   -4.1317    2.3188    2.5651 C   0  0  0  0  0
   -3.8867    0.9527    2.7436 C   0  0  0  0  0
   -3.7276    0.1232    1.6150 C   0  0  0  0  0
    1.9462   -0.6122   -0.8836 H   0  0  0  0  0
    1.6683    0.9649   -1.6268 H   0  0  0  0  0
    0.2820   -0.0491   -1.2342 H   0  0  0  0  0
    1.1980    2.5592    3.9800 H   0  0  0  0  0
    2.0672    3.7787    2.0333 H   0  0  0  0  0
    2.0699    2.7320   -0.1930 H   0  0  0  0  0
   -0.9079   -0.2356    3.8754 H   0  0  0  0  0
   -0.0098    0.8545    4.9108 H   0  0  0  0  0
    0.7140   -0.6846    4.4878 H   0  0  0  0  0
   -0.0293   -1.3860    0.4326 H   0  0  0  0  0
    0.6452   -3.8281    0.6892 H   0  0  0  0  0
    0.1279   -6.2193    0.7606 H   0  0  0  0  0
    0.3698   -8.2640    2.1143 H   0  0  0  0  0
    0.5336   -5.8852    5.6961 H   0  0  0  0  0
    0.2827   -3.8408    4.3724 H   0  0  0  0  0
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   -4.2458    2.9611    3.4346 H   0  0  0  0  0
   -3.8067    0.5421    3.7450 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3800049

>  <PubChem CID>
127046453

>  <Formula>
C28H26ClN3O2

>  <Molecular Weight>
471.985000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)Cl)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)Cl)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <InChI Std. ID>
InChI=1S/C28H26ClN3O2/c1-17-6-5-7-18(2)26(17)31-28(34)27(19-10-12-20(29)13-11-19)32-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(32)33/h3-13,27,30H,14-16H2,1-2H3,(H,31,34)

>  <InChI Key>
JGULJSGDGBKDOE-UHFFFAOYSA-N

