
 CHEMBL3094114

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.1133   -0.2104    0.6880 C   0  0  0  0  0
   -0.1485    0.7660    0.0796 C   0  0  0  0  0
    0.3001   -0.1291    1.2101 C   0  0  0  0  0
    1.2522   -1.2608    0.9561 C   0  0  0  0  0
    2.6218   -0.9770    1.4367 N   0  0  0  0  0
    3.4276   -2.2081    1.2486 C   0  0  0  0  0
    4.8538   -2.1878    1.8228 C   0  0  0  0  0
    5.8331   -1.4932    0.9097 C   0  0  0  0  0
    5.6928   -0.1266    0.6331 C   0  0  0  0  0
    4.5627    0.6621    1.2421 C   0  0  0  0  0
    3.1906    0.1921    0.7325 C   0  0  0  0  0
    6.5868    0.4935   -0.2533 C   0  0  0  0  0
    7.6096   -0.2281   -0.8710 C   0  0  0  0  0
    7.7553   -1.5826   -0.5828 C   0  0  0  0  0
    6.8723   -2.2101    0.3027 C   0  0  0  0  0
    8.3759    0.5028   -1.7373 O   0  0  0  0  0
    9.4150   -0.1874   -2.4297 C   0  0  0  0  0
   10.0373    0.7380   -3.4498 C   0  0  0  0  0
   10.2505    0.2996   -4.7654 C   0  0  0  0  0
   10.8443    1.1422   -5.7071 C   0  0  0  0  0
   11.2377    2.4278   -5.3429 C   0  0  0  0  0
   11.0403    2.8728   -4.0370 C   0  0  0  0  0
   10.4472    2.0312   -3.0941 C   0  0  0  0  0
   -1.9063    0.1845    1.3126 H   0  0  0  0  0
   -1.4010   -1.0740    0.1006 H   0  0  0  0  0
   -0.2854    1.8208    0.2932 H   0  0  0  0  0
    0.2145    0.5631   -0.9216 H   0  0  0  0  0
    0.4267    0.3014    2.1988 H   0  0  0  0  0
    1.2612   -1.5271   -0.1093 H   0  0  0  0  0
    0.8571   -2.1290    1.4999 H   0  0  0  0  0
    3.4554   -2.4915    0.1875 H   0  0  0  0  0
    2.9090   -3.0206    1.7765 H   0  0  0  0  0
    4.8745   -1.7300    2.8198 H   0  0  0  0  0
    5.1759   -3.2270    1.9710 H   0  0  0  0  0
    4.6180    0.6208    2.3368 H   0  0  0  0  0
    4.6826    1.7227    0.9849 H   0  0  0  0  0
    2.5263    1.0486    0.8995 H   0  0  0  0  0
    3.2194    0.0200   -0.3522 H   0  0  0  0  0
    6.4796    1.5511   -0.4850 H   0  0  0  0  0
    8.5362   -2.1864   -1.0323 H   0  0  0  0  0
    6.9959   -3.2735    0.5020 H   0  0  0  0  0
    9.0035   -1.0625   -2.9458 H   0  0  0  0  0
   10.1929   -0.5056   -1.7240 H   0  0  0  0  0
    9.9496   -0.7004   -5.0693 H   0  0  0  0  0
   10.9981    0.7949   -6.7253 H   0  0  0  0  0
   11.6975    3.0845   -6.0774 H   0  0  0  0  0
   11.3456    3.8757   -3.7524 H   0  0  0  0  0
   10.2954    2.3913   -2.0780 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3094114

>  <PubChem CID>
11709314

>  <Formula>
C21H25NO

>  <Molecular Weight>
307.437000

>  <IUPAC Name>
3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1CN2CCC3=C(CC2)C=C(C=C3)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1CC1CN2CCC3=C(CC2)C=C(C=C3)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2

>  <InChI Key>
AQRDKFVOYVDLCT-UHFFFAOYSA-N

