
 CHEMBL598037

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.7165   -0.4606   -0.1428 C   0  0  0  0  0
    2.9261    0.1533    0.5425 C   0  0  0  0  0
    3.1221    1.6238    0.1779 C   0  0  0  0  0
    4.6033    1.6640    0.1781 C   0  0  0  0  0
    5.1208    0.3672    0.1291 C   0  0  0  0  0
    4.1133   -0.5731    0.1486 O   0  0  0  0  0
    6.4927    0.0967    0.0464 C   0  0  0  0  0
    7.3233    1.2426    0.0190 C   0  0  0  0  0
    8.8016    1.0859   -0.2335 C   0  0  0  0  0
    9.4365   -0.1919    0.3601 C   0  0  0  0  0
    8.5072   -1.4001    0.2649 C   0  0  0  0  0
    9.0663   -2.6712    0.5389 C   0  0  0  0  0
   10.5140   -2.7188    0.9427 C   0  0  0  0  0
   11.2998   -1.8350   -0.0178 C   0  0  0  0  0
   10.8368   -0.4374   -0.1193 N   0  0  0  0  0
   11.1482    0.0660   -1.4576 C   0  0  0  0  0
    8.2873   -3.8239    0.4788 C   0  0  0  0  0
    6.9501   -3.7013    0.1443 C   0  0  0  0  0
    6.3708   -2.4488   -0.0588 C   0  0  0  0  0
    7.1139   -1.2580    0.0530 C   0  0  0  0  0
    6.1471   -4.8002    0.0375 O   0  0  0  0  0
    6.7929    2.5555    0.0722 C   0  0  0  0  0
    5.4231    2.7718    0.1549 C   0  0  0  0  0
    0.7921    0.0339    0.1712 H   0  0  0  0  0
    1.6429   -1.5275    0.0932 H   0  0  0  0  0
    1.8011   -0.3867   -1.2329 H   0  0  0  0  0
    2.8236    0.0378    1.6299 H   0  0  0  0  0
    2.6666    2.2891    0.9161 H   0  0  0  0  0
    2.7439    1.8623   -0.8222 H   0  0  0  0  0
    8.8888    1.1030   -1.3260 H   0  0  0  0  0
    9.3459    1.9570    0.1540 H   0  0  0  0  0
    9.5287   -0.0085    1.4418 H   0  0  0  0  0
   10.6196   -2.3714    1.9780 H   0  0  0  0  0
   10.9005   -3.7433    0.8955 H   0  0  0  0  0
   11.2555   -2.3185   -1.0056 H   0  0  0  0  0
   12.3556   -1.8308    0.2772 H   0  0  0  0  0
   12.1772   -0.1862   -1.7398 H   0  0  0  0  0
   10.4803   -0.3559   -2.2184 H   0  0  0  0  0
   11.0979    1.1584   -1.4960 H   0  0  0  0  0
    8.7292   -4.7926    0.6850 H   0  0  0  0  0
    5.3101   -2.4334   -0.2856 H   0  0  0  0  0
    6.6827   -5.5923    0.2014 H   0  0  0  0  0
    7.4604    3.4140    0.0232 H   0  0  0  0  0
    5.0180    3.7777    0.1760 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  3  1  0  0  0
  2  6  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 23  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7 20  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 32  1  0  0  0
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 11 12  2  0  0  0
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 15 16  1  0  0  0
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 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598037

>  <PubChem CID>
46231118

>  <Formula>
C20H21NO2

>  <Molecular Weight>
307.393000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CC2=C(O1)C3=C(CC4C5=C(CCN4C)C=C(C=C53)O)C=C2

>  <Isomeric SMILES>
CC1CC2=C(O1)C3=C(C[C@@H]4C5=C(CCN4C)C=C(C=C53)O)C=C2

>  <InChI Std. ID>
InChI=1S/C20H21NO2/c1-11-7-14-4-3-12-9-17-18-13(5-6-21(17)2)8-15(22)10-16(18)19(12)20(14)23-11/h3-4,8,10-11,17,22H,5-7,9H2,1-2H3/t11?,17-/m1/s1

>  <InChI Key>
ABIBRCKITSKLRK-DFDFJRDNSA-N

