
 CHEMBL334082

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.6699   -2.2505   -0.0610 C   0  0  0  0  0
    4.4931   -1.5571   -1.3243 N   0  0  0  0  0
    3.7869   -2.3985   -2.2858 C   0  0  0  0  0
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    3.4140    1.0529    1.6097 C   0  0  0  0  0
    2.4768   -0.0420    1.3288 N   0  0  0  0  0
    1.7973    0.0947    0.0923 C   0  0  0  0  0
    0.4137    0.3525    0.1080 C   0  0  0  0  0
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    0.3699    0.4836   -2.2906 C   0  0  0  0  0
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    2.4953    0.0656   -1.1312 C   0  0  0  0  0
    2.0371   -0.8178    2.4224 C   0  0  0  0  0
    2.5264   -0.6764    3.5473 O   0  0  0  0  0
    0.9912   -1.8901    2.2956 C   0  0  0  0  0
    0.7518   -2.6343    1.1376 C   0  0  0  0  0
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   -0.6976   -3.2385    3.4489 C   0  0  0  0  0
    0.2558   -2.2100    3.4499 C   0  0  0  0  0
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   -2.5133   -5.6788    3.2410 C   0  0  0  0  0
   -2.7625   -5.1648    4.3293 O   0  0  0  0  0
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   -4.5799   -8.8232    3.6288 C   0  0  0  0  0
   -4.0411   -9.6684    2.6654 C   0  0  0  0  0
   -3.0062   -9.2225    1.8402 C   0  0  0  0  0
   -2.4939   -7.9238    1.9728 C   0  0  0  0  0
   -1.5024   -7.4291    1.1618 O   0  0  0  0  0
   -0.6953   -8.3679    0.4583 C   0  0  0  0  0
    5.4707   -1.8027    0.5279 H   0  0  0  0  0
    5.0088   -3.2805   -0.2292 H   0  0  0  0  0
    3.7555   -2.3044    0.5299 H   0  0  0  0  0
    4.3241   -3.3432   -2.4327 H   0  0  0  0  0
    3.7435   -1.9231   -3.2716 H   0  0  0  0  0
    2.7692   -2.6391   -1.9613 H   0  0  0  0  0
    4.2214    0.1828   -2.3078 H   0  0  0  0  0
    5.9170    0.7146   -0.7754 H   0  0  0  0  0
    4.5981    1.8578   -0.8142 H   0  0  0  0  0
    5.4394    1.6622    1.3966 H   0  0  0  0  0
    5.2469   -0.0636    1.4695 H   0  0  0  0  0
    2.9867    1.9920    1.2332 H   0  0  0  0  0
    3.5098    1.1964    2.6919 H   0  0  0  0  0
   -0.1208    0.4404    1.0516 H   0  0  0  0  0
   -1.3624    0.7474   -1.0426 H   0  0  0  0  0
   -0.1752    0.6324   -3.2193 H   0  0  0  0  0
    2.2414    0.2230   -3.2866 H   0  0  0  0  0
    1.3158   -2.4614    0.2273 H   0  0  0  0  0
   -0.3843   -4.1998    0.2087 H   0  0  0  0  0
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    0.4402   -1.6740    4.3801 H   0  0  0  0  0
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   -4.4279  -10.6787    2.5524 H   0  0  0  0  0
   -2.6259   -9.9152    1.0960 H   0  0  0  0  0
   -1.2666   -8.8597   -0.3351 H   0  0  0  0  0
   -0.2468   -9.0978    1.1402 H   0  0  0  0  0
    0.1175   -7.8115   -0.0192 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  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 14  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 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
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 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334082

>  <PubChem CID>
10599369

>  <Formula>
C27H29N3O3

>  <Molecular Weight>
443.547000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1CCCN(C2=CC=CC=C12)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN(C)C1CCCN(C2=CC=CC=C12)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C27H29N3O3/c1-29(2)23-12-8-18-30(24-11-6-4-9-21(23)24)27(32)19-14-16-20(17-15-19)28-26(31)22-10-5-7-13-25(22)33-3/h4-7,9-11,13-17,23H,8,12,18H2,1-3H3,(H,28,31)

>  <InChI Key>
DLZVHVLNGKHMAT-UHFFFAOYSA-N

