
 CHEMBL119591

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.0756    0.6322   -0.4734 C   0  0  0  0  0
    2.3410    0.7426   -1.9500 C   0  0  0  0  0
    3.2344    1.7266   -2.4074 C   0  0  0  0  0
    3.5042    1.8739   -3.7690 C   0  0  0  0  0
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    0.7351   -1.1468   -2.4780 C   0  0  0  0  0
   -0.1073   -0.8734   -1.6332 O   0  0  0  0  0
    0.8934   -2.3628   -3.1236 N   0  0  0  0  0
    0.0970   -3.5188   -2.9835 C   0  0  0  0  0
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    0.4290   -4.6266   -3.7703 C   0  0  0  0  0
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   -1.3476   -8.2094   -2.7582 O   0  0  0  0  0
   -3.4953   -7.3495   -2.6323 N   0  0  0  0  0
   -4.4741   -6.2509   -2.6482 C   0  0  0  0  0
   -5.0560   -5.9286   -1.2740 C   0  0  0  0  0
   -5.9506   -7.0291   -0.7059 C   0  0  0  0  0
   -5.2566   -8.3830   -0.4904 C   0  0  0  0  0
   -5.0119   -9.1147   -1.7970 C   0  0  0  0  0
   -5.6337  -10.3611   -2.0020 C   0  0  0  0  0
   -5.3362  -11.1348   -3.1236 C   0  0  0  0  0
   -4.3974  -10.6859   -4.0460 C   0  0  0  0  0
   -3.7716   -9.4532   -3.8589 C   0  0  0  0  0
   -4.0866   -8.6505   -2.7524 C   0  0  0  0  0
   -4.0112   -8.2944    0.2602 N   0  0  0  0  0
   -3.9458   -7.9489    1.5833 C   0  0  0  0  0
   -4.9259   -7.6658    2.2644 O   0  0  0  0  0
   -2.5517   -7.9709    2.1486 C   0  0  0  0  0
    2.7599    1.2653    0.1027 H   0  0  0  0  0
    2.2249   -0.3965   -0.1307 H   0  0  0  0  0
    1.0567    0.9580   -0.2425 H   0  0  0  0  0
    3.7263    2.3925   -1.7003 H   0  0  0  0  0
    4.1964    2.6431   -4.1035 H   0  0  0  0  0
    3.0730    1.1799   -5.7594 H   0  0  0  0  0
    1.4665   -0.5304   -5.0100 H   0  0  0  0  0
    1.6834   -2.4457   -3.7507 H   0  0  0  0  0
   -1.2701   -2.8010   -1.4583 H   0  0  0  0  0
   -2.4905   -4.8688   -1.2560 H   0  0  0  0  0
   -0.0290   -6.6630   -4.3007 H   0  0  0  0  0
    1.2778   -4.5966   -4.4486 H   0  0  0  0  0
   -4.0152   -5.3559   -3.0755 H   0  0  0  0  0
   -5.2840   -6.5132   -3.3432 H   0  0  0  0  0
   -5.6557   -5.0141   -1.3592 H   0  0  0  0  0
   -4.2636   -5.7125   -0.5522 H   0  0  0  0  0
   -6.8256   -7.1602   -1.3558 H   0  0  0  0  0
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   -6.3406  -10.7503   -1.2713 H   0  0  0  0  0
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   -3.0499   -9.1132   -4.5974 H   0  0  0  0  0
   -3.1597   -8.5627   -0.2216 H   0  0  0  0  0
   -1.8060   -7.7921    1.3686 H   0  0  0  0  0
   -2.3672   -8.9444    2.6098 H   0  0  0  0  0
   -2.4525   -7.1821    2.8994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
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 17 19  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 30  1  0  0  0
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 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119591

>  <PubChem CID>
10527129

>  <Formula>
C27H27N3O3

>  <Molecular Weight>
441.531000

>  <IUPAC Name>
N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)NC(=O)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C27H27N3O3/c1-18-8-3-4-9-22(18)26(32)29-21-15-13-20(14-16-21)27(33)30-17-7-11-24(28-19(2)31)23-10-5-6-12-25(23)30/h3-6,8-10,12-16,24H,7,11,17H2,1-2H3,(H,28,31)(H,29,32)

>  <InChI Key>
CZSKFSPXWDTUEY-UHFFFAOYSA-N

