
 CHEMBL13632

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0088    0.3454    0.1296 C   0  0  0  0  0
    2.4128   -0.0691    0.0334 N   0  0  0  0  0
    2.4966   -1.3641   -0.6599 C   0  0  0  0  0
    3.8585   -2.0448   -0.5161 C   0  0  0  0  0
    4.9380   -1.5234   -1.4364 C   0  0  0  0  0
    5.5811   -2.4423   -2.2903 C   0  0  0  0  0
    6.6365   -2.0502   -3.1142 C   0  0  0  0  0
    7.0787   -0.7310   -3.0859 C   0  0  0  0  0
    6.4565    0.1932   -2.2477 C   0  0  0  0  0
    5.3724   -0.1815   -1.4217 C   0  0  0  0  0
    4.7468    0.8962   -0.5354 C   0  0  0  0  0
    3.1949    0.9703   -0.6611 C   0  0  0  0  0
    5.2798    0.9925    0.8979 C   0  0  0  0  0
    6.0758    0.0011    1.4938 C   0  0  0  0  0
    6.5458    0.1523    2.8011 C   0  0  0  0  0
    6.2491    1.2952    3.5373 C   0  0  0  0  0
    5.4750    2.2966    2.9603 C   0  0  0  0  0
    4.9968    2.1466    1.6558 C   0  0  0  0  0
    7.6018   -1.2119    3.5787 Br  0  0  0  0  0
    8.1237   -0.3394   -3.8762 O   0  0  0  0  0
    7.3746   -3.2295   -4.1346 Cl  0  0  0  0  0
    0.9204    1.2815    0.6919 H   0  0  0  0  0
    0.4225   -0.3990    0.6798 H   0  0  0  0  0
    0.5515    0.4875   -0.8561 H   0  0  0  0  0
    2.2122   -1.2742   -1.7170 H   0  0  0  0  0
    1.7684   -2.0449   -0.1981 H   0  0  0  0  0
    4.2064   -2.0040    0.5223 H   0  0  0  0  0
    3.7047   -3.1131   -0.7202 H   0  0  0  0  0
    5.2632   -3.4832   -2.3067 H   0  0  0  0  0
    6.8128    1.2209   -2.2255 H   0  0  0  0  0
    5.0750    1.8461   -0.9896 H   0  0  0  0  0
    2.8939    1.9452   -0.2534 H   0  0  0  0  0
    2.9170    1.0034   -1.7247 H   0  0  0  0  0
    6.3403   -0.9005    0.9495 H   0  0  0  0  0
    6.6156    1.4141    4.5524 H   0  0  0  0  0
    5.2408    3.1956    3.5241 H   0  0  0  0  0
    4.3984    2.9509    1.2305 H   0  0  0  0  0
    8.3453    0.5858   -3.6841 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL13632

>  <PubChem CID>
14896355

>  <Formula>
C17H17BrClNO

>  <Molecular Weight>
366.683000

>  <IUPAC Name>
5-(3-bromophenyl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=CC=C3)Br)O)Cl

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=CC=C3)Br)O)Cl

>  <InChI Std. ID>
InChI=1S/C17H17BrClNO/c1-20-6-5-12-8-16(19)17(21)9-14(12)15(10-20)11-3-2-4-13(18)7-11/h2-4,7-9,15,21H,5-6,10H2,1H3

>  <InChI Key>
AJFLQDIECOEENG-UHFFFAOYSA-N

