
 CHEMBL24077

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1111   -1.6333   -0.4785 C   0  0  0  0  0
    2.0615   -0.8539   -1.3915 C   0  0  0  0  0
    2.8565    0.1602   -0.7013 N   0  0  0  0  0
    2.0647    1.2969   -0.2084 C   0  0  0  0  0
    0.9816    1.0762    0.8929 C   0  0  0  0  0
   -0.2577    0.3508    0.3630 C   0  0  0  0  0
   -1.5146    0.9726    0.5202 C   0  0  0  0  0
   -2.6709    0.3405    0.0903 C   0  0  0  0  0
   -2.6137   -0.9124   -0.5005 C   0  0  0  0  0
   -1.3891   -1.5456   -0.6760 C   0  0  0  0  0
   -0.1995   -0.9186   -0.2529 C   0  0  0  0  0
   -3.7901   -1.4862   -0.8963 O   0  0  0  0  0
   -3.8745    0.9621    0.2604 O   0  0  0  0  0
    1.4349    0.5724    2.2672 C   0  0  0  0  0
    2.6731   -0.0425    2.4988 C   0  0  0  0  0
    3.0396   -0.4719    3.7787 C   0  0  0  0  0
    2.1774   -0.2872    4.8552 C   0  0  0  0  0
    0.9465    0.3266    4.6529 C   0  0  0  0  0
    0.5805    0.7516    3.3736 C   0  0  0  0  0
    1.5779   -1.8764    0.4825 H   0  0  0  0  0
    0.9160   -2.6028   -0.9559 H   0  0  0  0  0
    2.7764   -1.5738   -1.8088 H   0  0  0  0  0
    1.5306   -0.4165   -2.2464 H   0  0  0  0  0
    3.5566    0.5197   -1.3510 H   0  0  0  0  0
    1.5991    1.7946   -1.0701 H   0  0  0  0  0
    2.7896    2.0174    0.1933 H   0  0  0  0  0
    0.6604    2.1107    1.0999 H   0  0  0  0  0
   -1.5999    1.9500    0.9883 H   0  0  0  0  0
   -1.3452   -2.5259   -1.1421 H   0  0  0  0  0
   -3.5887   -2.3670   -1.2561 H   0  0  0  0  0
   -4.5266    0.3300   -0.1024 H   0  0  0  0  0
    3.3788   -0.2087    1.6907 H   0  0  0  0  0
    4.0026   -0.9523    3.9304 H   0  0  0  0  0
    2.4646   -0.6213    5.8484 H   0  0  0  0  0
    0.2676    0.4756    5.4881 H   0  0  0  0  0
   -0.3886    1.2295    3.2463 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL24077

>  <PubChem CID>
6852376

>  <Formula>
C16H17NO2

>  <Molecular Weight>
255.317000

>  <IUPAC Name>
(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1

>  <InChI Key>
JUDKOGFHZYMDMF-CQSZACIVSA-N

