
 CHEMBL599323

 53 57  0  0  0  0  0  0  0  0999 V2000
    6.2685    0.7372   -1.2981 C   0  0  0  0  0
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    5.7131    5.3962   -3.2417 O   0  0  0  0  0
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    1.7138    0.5385    1.4554 N   0  0  0  0  0
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    4.3817    0.5887   -3.4795 H   0  0  0  0  0
    1.3403    0.1977   -3.5410 H   0  0  0  0  0
    0.5832    1.7180   -4.0402 H   0  0  0  0  0
    1.2281    2.8247   -1.9330 H   0  0  0  0  0
    0.2123    1.4055   -1.6615 H   0  0  0  0  0
    1.0193    2.1278    0.3586 H   0  0  0  0  0
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    1.7994    1.8677    3.1278 H   0  0  0  0  0
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    1.4897   -0.5169   -0.3638 H   0  0  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL599323

>  <PubChem CID>
46232169

>  <Formula>
C21H27NO4

>  <Molecular Weight>
357.450000

>  <IUPAC Name>


>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC12C3C(=O)CCC1(C(CC4=C2C(=C(C=C4)O)O3)N(C)CC5CC5)O

>  <Isomeric SMILES>
CC[C@]12[C@@H]3C(=O)CC[C@]1([C@@H](CC4=C2C(=C(C=C4)O)O3)N(C)CC5CC5)O

>  <InChI Std. ID>
InChI=1S/C21H27NO4/c1-3-20-17-13-6-7-14(23)18(17)26-19(20)15(24)8-9-21(20,25)16(10-13)22(2)11-12-4-5-12/h6-7,12,16,19,23,25H,3-5,8-11H2,1-2H3/t16-,19+,20+,21-/m1/s1

>  <InChI Key>
AFWQBADFAUBXEN-MBPVOVBZSA-N

