
 Skf-81297

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1281   -1.6543   -0.3978 C   0  0  0  0  0
    2.0581   -0.9010   -1.3529 C   0  0  0  0  0
    2.8431    0.1513   -0.7094 N   0  0  0  0  0
    2.0400    1.2824   -0.2245 C   0  0  0  0  0
    0.9760    1.0539    0.8931 C   0  0  0  0  0
   -0.2652    0.3214    0.3672 C   0  0  0  0  0
   -1.5134    0.9680    0.5034 C   0  0  0  0  0
   -2.6753    0.3558    0.0667 C   0  0  0  0  0
   -2.6326   -0.8993   -0.5171 C   0  0  0  0  0
   -1.4111   -1.5621   -0.6733 C   0  0  0  0  0
   -0.2082   -0.9639   -0.2322 C   0  0  0  0  0
   -1.4499   -3.1186   -1.4404 Cl  0  0  0  0  0
   -3.8283   -1.4380   -0.9266 O   0  0  0  0  0
   -3.8671    1.0038    0.2182 O   0  0  0  0  0
    1.4457    0.5508    2.2624 C   0  0  0  0  0
    2.7329    0.0464    2.5018 C   0  0  0  0  0
    3.1162   -0.3832    3.7766 C   0  0  0  0  0
    2.2243   -0.3063    4.8413 C   0  0  0  0  0
    0.9471    0.2016    4.6335 C   0  0  0  0  0
    0.5633    0.6263    3.3585 C   0  0  0  0  0
    1.5926   -1.8067    0.5830 H   0  0  0  0  0
    1.0083   -2.6671   -0.7926 H   0  0  0  0  0
    2.7817   -1.6255   -1.7464 H   0  0  0  0  0
    1.5146   -0.5063   -2.2205 H   0  0  0  0  0
    3.5239    0.5060   -1.3823 H   0  0  0  0  0
    1.5550    1.7593   -1.0871 H   0  0  0  0  0
    2.7576    2.0208    0.1573 H   0  0  0  0  0
    0.6523    2.0851    1.1108 H   0  0  0  0  0
   -1.5858    1.9531    0.9603 H   0  0  0  0  0
   -3.6213   -2.3175   -1.2986 H   0  0  0  0  0
   -4.5337    0.3882   -0.1482 H   0  0  0  0  0
    3.4645   -0.0310    1.7023 H   0  0  0  0  0
    4.1159   -0.7785    3.9327 H   0  0  0  0  0
    2.5250   -0.6394    5.8299 H   0  0  0  0  0
    0.2459    0.2694    5.4606 H   0  0  0  0  0
   -0.4412    1.0242    3.2298 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 28  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
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 14 31  1  0  0  0
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 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
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 20 36  1  0  0  0
M  END

>  <Chemical Name>
Skf-81297

>  <PubChem CID>
1218

>  <Formula>
C16H16ClNO2

>  <Molecular Weight>
289.759000

>  <IUPAC Name>
9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2

>  <InChI Key>
GHWJEDJMOVUXEC-UHFFFAOYSA-N

