
 CHEMBL600083

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.8525   -0.2631   -0.0531 C   0  0  0  0  0
    2.0080   -1.1642   -0.1042 N   0  0  0  0  0
    2.1124   -1.8584   -1.4266 C   0  0  0  0  0
    3.5252   -2.4122   -1.7973 C   0  0  0  0  0
    4.7623   -1.5206   -2.1122 C   0  0  0  0  0
    5.5966   -2.0957   -3.1061 C   0  0  0  0  0
    6.7592   -1.4757   -3.5526 C   0  0  0  0  0
    7.1194   -0.2454   -3.0195 C   0  0  0  0  0
    6.3728    0.3274   -1.9808 C   0  0  0  0  0
    5.2113   -0.2975   -1.4781 C   0  0  0  0  0
    4.4423    0.4634   -0.3311 C   0  0  0  0  0
    3.2596   -0.4083    0.2246 C   0  0  0  0  0
    4.0071   -1.5075    1.0271 C   0  0  0  0  0
    4.5939   -0.9257    2.3046 C   0  0  0  0  0
    5.2766    0.4025    2.1064 C   0  0  0  0  0
    5.2170    1.0557    0.8547 C   0  0  0  0  0
    5.7282    2.3675    0.7549 C   0  0  0  0  0
    6.2966    3.0134    1.8519 C   0  0  0  0  0
    6.3799    2.3563    3.0750 C   0  0  0  0  0
    5.8798    1.0573    3.2025 C   0  0  0  0  0
    5.9964    0.2579    4.9260 Br  0  0  0  0  0
    8.2117    0.4145   -3.5156 O   0  0  0  0  0
    7.6907   -2.2416   -4.7865 Cl  0  0  0  0  0
    0.8093    0.2446    0.9159 H   0  0  0  0  0
   -0.0797   -0.8260   -0.1667 H   0  0  0  0  0
    0.8913    0.5071   -0.8348 H   0  0  0  0  0
    1.7934   -1.1898   -2.2388 H   0  0  0  0  0
    1.4047   -2.6962   -1.4090 H   0  0  0  0  0
    3.8322   -3.1592   -1.0538 H   0  0  0  0  0
    3.3279   -2.9988   -2.7076 H   0  0  0  0  0
    5.3288   -3.0551   -3.5503 H   0  0  0  0  0
    6.7161    1.2696   -1.5719 H   0  0  0  0  0
    4.0000    1.3550   -0.8211 H   0  0  0  0  0
    3.0896   -0.2390   -0.8293 H   0  0  0  0  0
    3.3676   -2.3512    1.3256 H   0  0  0  0  0
    4.8365   -1.9628    0.4756 H   0  0  0  0  0
    3.7789   -0.7970    3.0279 H   0  0  0  0  0
    5.3048   -1.6530    2.7162 H   0  0  0  0  0
    5.6440    2.9225   -0.1847 H   0  0  0  0  0
    6.6519    4.0341    1.7642 H   0  0  0  0  0
    6.8116    2.8681    3.9299 H   0  0  0  0  0
    8.0137    1.3660   -3.5088 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  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 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
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 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600083

>  <PubChem CID>
46231845

>  <Formula>
C19H19BrClNO

>  <Molecular Weight>
392.721000

>  <IUPAC Name>
(6aS,13bS)-4-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C3C1CCC4=C3C=CC=C4Br)O)Cl

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=C3C=CC=C4Br)O)Cl

>  <InChI Std. ID>
InChI=1S/C19H19BrClNO/c1-22-8-7-11-9-16(21)18(23)10-14(11)19-13-3-2-4-15(20)12(13)5-6-17(19)22/h2-4,9-10,17,19,23H,5-8H2,1H3/t17-,19+/m0/s1

>  <InChI Key>
BXQUKLOIAUHWPJ-PKOBYXMFSA-N

