
 UNII-UGT5535REQ

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0124    0.3410    0.1152 C   0  0  0  0  0
    2.4189   -0.0663    0.0349 N   0  0  0  0  0
    2.5167   -1.3690   -0.6399 C   0  0  0  0  0
    3.8858   -2.0341   -0.4871 C   0  0  0  0  0
    4.9536   -1.5175   -1.4236 C   0  0  0  0  0
    5.5910   -2.4385   -2.2789 C   0  0  0  0  0
    6.6341   -2.0446   -3.1175 C   0  0  0  0  0
    7.0678   -0.7230   -3.1036 C   0  0  0  0  0
    6.4499    0.2042   -2.2647 C   0  0  0  0  0
    5.3789   -0.1733   -1.4235 C   0  0  0  0  0
    4.7546    0.9037   -0.5340 C   0  0  0  0  0
    3.2014    0.9709   -0.6621 C   0  0  0  0  0
    5.2926    1.0012    0.8975 C   0  0  0  0  0
    6.1434    0.0415    1.4687 C   0  0  0  0  0
    6.6309    0.1910    2.7705 C   0  0  0  0  0
    6.2886    1.3100    3.5232 C   0  0  0  0  0
    5.4590    2.2820    2.9745 C   0  0  0  0  0
    4.9681    2.1295    1.6753 C   0  0  0  0  0
    8.1020   -0.3292   -3.9083 O   0  0  0  0  0
    7.3687   -3.2262   -4.1383 Cl  0  0  0  0  0
    0.9133    1.2831    0.6669 H   0  0  0  0  0
    0.4250   -0.4010    0.6686 H   0  0  0  0  0
    0.5619    0.4700   -0.8760 H   0  0  0  0  0
    2.2323   -1.2964   -1.6984 H   0  0  0  0  0
    1.7955   -2.0510   -0.1692 H   0  0  0  0  0
    4.2386   -1.9681    0.5488 H   0  0  0  0  0
    3.7438   -3.1082   -0.6694 H   0  0  0  0  0
    5.2788   -3.4809   -2.2849 H   0  0  0  0  0
    6.7991    1.2339   -2.2523 H   0  0  0  0  0
    5.0803    1.8550   -0.9874 H   0  0  0  0  0
    2.8961    1.9473   -0.2616 H   0  0  0  0  0
    2.9264    0.9970   -1.7264 H   0  0  0  0  0
    6.4467   -0.8426    0.9149 H   0  0  0  0  0
    7.2813   -0.5693    3.1943 H   0  0  0  0  0
    6.6696    1.4249    4.5348 H   0  0  0  0  0
    5.1924    3.1607    3.5557 H   0  0  0  0  0
    4.3289    2.9117    1.2724 H   0  0  0  0  0
    8.3142    0.6002   -3.7291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  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 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  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
 19 38  1  0  0  0
M  END

>  <Chemical Name>
UNII-UGT5535REQ

>  <PubChem CID>
3036864

>  <Formula>
C17H18ClNO

>  <Molecular Weight>
287.787000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl

>  <InChI Std. ID>
InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1

>  <InChI Key>
GOTMKOSCLKVOGG-OAHLLOKOSA-N

