
 CHEMBL611129

 51 57  0  0  0  0  0  0  0  0999 V2000
   -1.3773   -2.2397   -0.2658 C   0  0  0  0  0
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    2.2578    1.7182   -1.1140 C   0  0  0  0  0
    2.9264    2.6100   -0.0399 C   0  0  0  0  0
    3.9229    3.5717   -0.7139 C   0  0  0  0  0
    5.3193    3.1446   -0.4059 C   0  0  0  0  0
    5.7000    2.0368    0.3407 C   0  0  0  0  0
    4.7379    1.1283    1.0680 C   0  0  0  0  0
    3.3663    1.8351    1.2467 C   0  0  0  0  0
    2.0852    0.9617    1.5876 C   0  0  0  0  0
    0.8924    1.9685    1.9947 C   0  0  0  0  0
    0.9135    3.3349    1.3294 C   0  0  0  0  0
    1.9506    3.6143    0.4521 C   0  0  0  0  0
    2.3910    4.8951    0.2060 C   0  0  0  0  0
    1.6461    5.9680    0.6399 C   0  0  0  0  0
    0.4803    5.7294    1.3715 C   0  0  0  0  0
    0.1318    4.4146    1.7500 C   0  0  0  0  0
    2.0464    7.2473    0.4062 O   0  0  0  0  0
    3.6642    4.9470   -0.3198 O   0  0  0  0  0
    3.5959    2.7427    2.3667 O   0  0  0  0  0
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    7.5340    2.9891   -0.5618 C   0  0  0  0  0
    6.4367    3.7238   -0.9311 N   0  0  0  0  0
   -1.8145   -2.5538   -1.2077 H   0  0  0  0  0
   -2.0884   -1.8002    0.4241 H   0  0  0  0  0
    0.0799   -3.9196   -0.2494 H   0  0  0  0  0
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    0.4704   -1.6841   -1.2920 H   0  0  0  0  0
    0.0106   -0.6745    1.5505 H   0  0  0  0  0
   -0.2722    0.3480    0.1264 H   0  0  0  0  0
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    1.0211    2.1544    3.0717 H   0  0  0  0  0
   -0.1099    6.5693    1.7278 H   0  0  0  0  0
   -0.6961    4.2627    2.4382 H   0  0  0  0  0
    2.9236    7.1710   -0.0139 H   0  0  0  0  0
    3.8661    2.2218    3.1406 H   0  0  0  0  0
    7.7527    1.2040    0.6918 H   0  0  0  0  0
    8.5223    3.2695   -0.9001 H   0  0  0  0  0
    6.4492    4.5433   -1.5264 H   0  0  0  0  0
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  1 28  1  0  0  0
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  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL611129

>  <PubChem CID>
46877686

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>


>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C=CN6

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C=CN6

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c25-15-4-3-13-9-16-22(26)10-14-5-7-23-18(14)20-21(22,17(13)19(15)27-20)6-8-24(16)11-12-1-2-12/h3-5,7,12,16,20,23,25-26H,1-2,6,8-11H2/t16-,20+,21+,22-/m1/s1

>  <InChI Key>
AVZPNFQSUXLGJJ-YPVJZLTNSA-N

