
 CHEMBL569277

 44 48  0  0  0  0  0  0  0  0999 V2000
    3.1137   -0.7928   -1.6978 C   0  0  0  0  0
    2.4229    0.3932   -1.0768 C   0  0  0  0  0
    1.2200    0.3644   -0.8241 O   0  0  0  0  0
    3.2222    1.6152   -0.7687 C   0  0  0  0  0
    2.5907    2.6830   -0.1203 C   0  0  0  0  0
    3.3049    3.8432    0.2393 C   0  0  0  0  0
    4.6632    3.9423   -0.0772 C   0  0  0  0  0
    5.2901    2.8644   -0.7171 C   0  0  0  0  0
    4.5787    1.7156   -1.0756 C   0  0  0  0  0
    5.4490    4.9994    0.3807 N   0  0  0  0  0
    4.7698    6.2599    0.6997 C   0  0  0  0  0
    3.5283    6.0193    1.5913 C   0  0  0  0  0
    2.6032    4.9337    1.0022 C   0  0  0  0  0
    1.6354    5.7475    0.1873 C   0  0  0  0  0
    1.6440    7.0323    0.5613 C   0  0  0  0  0
    2.6286    7.2697    1.6615 C   0  0  0  0  0
    5.8089    7.1404    1.4018 C   0  0  0  0  0
    6.4169    6.6240    2.5751 C   0  0  0  0  0
    7.3714    7.3692    3.2284 C   0  0  0  0  0
    7.7512    8.6033    2.7728 C   0  0  0  0  0
    7.1994    9.1562    1.6381 C   0  0  0  0  0
    6.2229    8.4184    0.9438 C   0  0  0  0  0
    5.4680    9.3366   -0.7927 I   0  0  0  0  0
    8.7101    9.1706    3.5534 O   0  0  0  0  0
    8.8961    8.1400    4.5473 C   0  0  0  0  0
    8.0385    6.9976    4.3519 O   0  0  0  0  0
    3.9682   -1.1038   -1.0893 H   0  0  0  0  0
    3.4277   -0.5528   -2.7175 H   0  0  0  0  0
    2.4151   -1.6357   -1.7406 H   0  0  0  0  0
    1.5348    2.6044    0.1394 H   0  0  0  0  0
    6.3563    2.9075   -0.9287 H   0  0  0  0  0
    5.1164    0.9137   -1.5713 H   0  0  0  0  0
    6.2772    5.1445   -0.1922 H   0  0  0  0  0
    4.4581    6.7010   -0.2507 H   0  0  0  0  0
    3.8346    5.7206    2.6013 H   0  0  0  0  0
    2.0453    4.4654    1.8258 H   0  0  0  0  0
    0.9773    5.3317   -0.5644 H   0  0  0  0  0
    0.9983    7.7984    0.1527 H   0  0  0  0  0
    3.1756    8.2036    1.5177 H   0  0  0  0  0
    2.1004    7.3245    2.6199 H   0  0  0  0  0
    6.1576    5.6373    2.9504 H   0  0  0  0  0
    7.5317   10.1336    1.3038 H   0  0  0  0  0
    8.6935    8.5655    5.5362 H   0  0  0  0  0
    9.9388    7.8042    4.5148 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL569277

>  <PubChem CID>
45486405

>  <Formula>
C21H18INO3

>  <Molecular Weight>
459.283000

>  <IUPAC Name>
1-[(3aS,4R,9bR)-4-(6-iodo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4I)OCO5

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4I)OCO5

>  <InChI Std. ID>
InChI=1S/C21H18INO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1

>  <InChI Key>
OSFYLANTAARCNY-HKZYLEAXSA-N

