
 CHEMBL59765

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.5664   -2.2166   -0.1514 C   0  0  0  0  0
    5.8660   -1.0767    0.5674 C   0  0  0  0  0
    6.3851    0.1839    0.1180 O   0  0  0  0  0
    7.5237    0.5982    0.7455 C   0  0  0  0  0
    8.0912   -0.0124    1.6411 O   0  0  0  0  0
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    7.6997    4.2202    0.1851 C   0  0  0  0  0
    6.9526    5.2750    0.7137 C   0  0  0  0  0
    7.3763    6.6117    0.5883 C   0  0  0  0  0
    8.5870    6.8857   -0.0680 C   0  0  0  0  0
    9.1295    8.2879   -0.1890 C   0  0  0  0  0
    8.2554    9.2024   -1.0428 C   0  0  0  0  0
    7.0362    9.7545   -0.3014 C   0  0  0  0  0
    5.9672    8.7328    0.1329 C   0  0  0  0  0
    6.5151    7.7145    1.1634 C   0  0  0  0  0
    5.3519    8.1430   -1.0693 N   0  0  0  0  0
    4.0820    7.4586   -0.7835 C   0  0  0  0  0
    3.4153    6.8620   -2.0490 C   0  0  0  0  0
    4.2592    5.8209   -2.7594 C   0  0  0  0  0
    4.7035    6.0474   -4.0711 C   0  0  0  0  0
    5.4892    5.0953   -4.7219 C   0  0  0  0  0
    5.8429    3.9102   -4.0813 C   0  0  0  0  0
    5.4032    3.6720   -2.7807 C   0  0  0  0  0
    4.6140    4.6193   -2.1257 C   0  0  0  0  0
    6.0259    5.3878   -6.3308 Cl  0  0  0  0  0
    2.1641    6.2704   -1.6819 O   0  0  0  0  0
    9.3206    5.8222   -0.6157 C   0  0  0  0  0
    8.8768    4.5028   -0.5009 C   0  0  0  0  0
    6.1599   -3.1830    0.1607 H   0  0  0  0  0
    7.6424   -2.2105    0.0509 H   0  0  0  0  0
    6.4477   -2.1164   -1.2351 H   0  0  0  0  0
    5.9518   -1.1769    1.6557 H   0  0  0  0  0
    4.7976   -1.0911    0.3276 H   0  0  0  0  0
    8.1692    1.7241   -0.9390 H   0  0  0  0  0
    9.0365    2.0541    0.5894 H   0  0  0  0  0
    6.0241    5.0458    1.2332 H   0  0  0  0  0
    9.2820    8.7084    0.8128 H   0  0  0  0  0
   10.1271    8.2502   -0.6456 H   0  0  0  0  0
    8.8667   10.0630   -1.3440 H   0  0  0  0  0
    7.9542    8.7009   -1.9700 H   0  0  0  0  0
    6.5608   10.5059   -0.9468 H   0  0  0  0  0
    7.3799   10.3045    0.5848 H   0  0  0  0  0
    5.1998    9.3269    0.6486 H   0  0  0  0  0
    7.0879    8.2366    1.9411 H   0  0  0  0  0
    5.6631    7.2674    1.6922 H   0  0  0  0  0
    6.0027    7.4660   -1.4768 H   0  0  0  0  0
    3.3752    8.1679   -0.3339 H   0  0  0  0  0
    4.2225    6.6625   -0.0435 H   0  0  0  0  0
    3.1783    7.6808   -2.7395 H   0  0  0  0  0
    4.4440    6.9708   -4.5844 H   0  0  0  0  0
    6.4583    3.1721   -4.5876 H   0  0  0  0  0
    5.6776    2.7522   -2.2699 H   0  0  0  0  0
    4.2820    4.4166   -1.1085 H   0  0  0  0  0
    1.9293    5.6432   -2.3876 H   0  0  0  0  0
   10.2544    6.0143   -1.1410 H   0  0  0  0  0
    9.4796    3.7257   -0.9581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 29  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
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 17 18  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59765

>  <PubChem CID>
9803988

>  <Formula>
C23H28ClNO4

>  <Molecular Weight>
417.930000

>  <IUPAC Name>
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)COC1=CC2=C(CCCC(C2)NCC(C3=CC(=CC=C3)Cl)O)C=C1

>  <Isomeric SMILES>
CCOC(=O)COC1=CC2=C(CCC[C@@H](C2)NC[C@@H](C3=CC(=CC=C3)Cl)O)C=C1

>  <InChI Std. ID>
InChI=1S/C23H28ClNO4/c1-2-28-23(27)15-29-21-10-9-16-5-4-8-20(12-18(16)13-21)25-14-22(26)17-6-3-7-19(24)11-17/h3,6-7,9-11,13,20,22,25-26H,2,4-5,8,12,14-15H2,1H3/t20-,22-/m0/s1

>  <InChI Key>
QFMUIHJMDMGJAY-UNMCSNQZSA-N

