
 CHEMBL583633

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.8858    0.3854   -0.9273 C   0  0  0  0  0
    2.3701    0.2543   -0.7206 C   0  0  0  0  0
    2.9301   -0.8387   -0.7655 O   0  0  0  0  0
    3.1711    1.4837   -0.4560 C   0  0  0  0  0
    2.5832    2.6675    0.0018 C   0  0  0  0  0
    3.3669    3.8113    0.2616 C   0  0  0  0  0
    4.7533    3.7731    0.0384 C   0  0  0  0  0
    5.3321    2.5626   -0.3965 C   0  0  0  0  0
    4.5523    1.4315   -0.6479 C   0  0  0  0  0
    7.4059    2.3979   -0.7178 I   0  0  0  0  0
    5.5576    4.8648    0.3983 N   0  0  0  0  0
    4.9259    6.1851    0.3555 C   0  0  0  0  0
    3.6601    6.1831    1.2400 C   0  0  0  0  0
    2.7024    5.0432    0.8268 C   0  0  0  0  0
    1.7714    5.7429   -0.1270 C   0  0  0  0  0
    1.8339    7.0720    0.0118 C   0  0  0  0  0
    2.8237    7.4645    1.0601 C   0  0  0  0  0
    5.9703    7.1929    0.8369 C   0  0  0  0  0
    6.5558    6.9964    2.1101 C   0  0  0  0  0
    7.5127    7.8823    2.5543 C   0  0  0  0  0
    7.9135    8.9481    1.7912 C   0  0  0  0  0
    7.3796    9.1871    0.5458 C   0  0  0  0  0
    6.4010    8.3023    0.0640 C   0  0  0  0  0
    5.7092    8.6843   -1.6657 Br  0  0  0  0  0
    8.8702    9.6939    2.4059 O   0  0  0  0  0
    9.0338    8.9639    3.6409 C   0  0  0  0  0
    8.1627    7.8188    3.7454 O   0  0  0  0  0
    0.6647    1.2127   -1.6077 H   0  0  0  0  0
    0.3834    0.5288    0.0326 H   0  0  0  0  0
    0.5078   -0.5311   -1.3903 H   0  0  0  0  0
    1.5146    2.7125    0.1991 H   0  0  0  0  0
    5.0133    0.5055   -0.9868 H   0  0  0  0  0
    6.4513    4.8388   -0.0924 H   0  0  0  0  0
    4.6504    6.3809   -0.6850 H   0  0  0  0  0
    3.9364    6.0603    2.2955 H   0  0  0  0  0
    2.1214    4.7369    1.7086 H   0  0  0  0  0
    1.0974    5.2348   -0.8037 H   0  0  0  0  0
    1.2250    7.7802   -0.5344 H   0  0  0  0  0
    3.4160    8.3280    0.7497 H   0  0  0  0  0
    2.2953    7.7238    1.9842 H   0  0  0  0  0
    6.2786    6.1482    2.7311 H   0  0  0  0  0
    7.7200   10.0362   -0.0374 H   0  0  0  0  0
    8.8265    9.6400    4.4780 H   0  0  0  0  0
   10.0727    8.6221    3.7119 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
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 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
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 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL583633

>  <PubChem CID>
45486410

>  <Formula>
C21H17BrINO3

>  <Molecular Weight>
538.179000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C(=C1)I)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C(=C1)I)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5

>  <InChI Std. ID>
InChI=1S/C21H17BrINO3/c1-10(25)11-5-14-12-3-2-4-13(12)20(24-21(14)17(23)6-11)15-7-18-19(8-16(15)22)27-9-26-18/h2-3,5-8,12-13,20,24H,4,9H2,1H3/t12-,13+,20-/m1/s1

>  <InChI Key>
PTILQQUWPSZILU-MTJIALIYSA-N

