
 CHEMBL584524

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.6717   -0.3626   -0.0050 C   0  0  0  0  0
    2.4622    0.8353   -0.8656 C   0  0  0  0  0
    3.5400    1.6246   -0.8807 C   0  0  0  0  0
    4.6731    1.0752   -0.0596 C   0  0  0  0  0
    4.1951   -0.3654    0.2361 C   0  0  0  0  0
    4.5545   -0.8935    1.6370 C   0  0  0  0  0
    5.7626   -0.2443    2.1749 N   0  0  0  0  0
    5.6210    1.1565    2.2482 C   0  0  0  0  0
    5.0483    1.8595    1.1744 C   0  0  0  0  0
    4.9816    3.2614    1.2280 C   0  0  0  0  0
    5.4771    3.9469    2.3377 C   0  0  0  0  0
    6.0739    3.2526    3.3862 C   0  0  0  0  0
    6.1621    1.8608    3.3295 C   0  0  0  0  0
    5.3627    6.0216    2.4065 I   0  0  0  0  0
    4.7835   -2.4045    1.6129 C   0  0  0  0  0
    5.9922   -2.8920    1.0602 C   0  0  0  0  0
    6.2090   -4.2519    1.0136 C   0  0  0  0  0
    5.2809   -5.1438    1.4850 C   0  0  0  0  0
    4.0867   -4.7261    2.0273 C   0  0  0  0  0
    3.8358   -3.3466    2.0900 C   0  0  0  0  0
    2.1667   -2.8398    2.8474 Br  0  0  0  0  0
    5.6841   -6.4349    1.3472 O   0  0  0  0  0
    6.9783   -6.2513    0.7352 C   0  0  0  0  0
    7.3153   -4.8656    0.5177 O   0  0  0  0  0
    2.3561   -1.2797   -0.5123 H   0  0  0  0  0
    2.0882   -0.2491    0.9139 H   0  0  0  0  0
    1.5367    1.0461   -1.3841 H   0  0  0  0  0
    3.6039    2.5484   -1.4400 H   0  0  0  0  0
    5.5697    1.0257   -0.6928 H   0  0  0  0  0
    4.6417   -1.0088   -0.5381 H   0  0  0  0  0
    3.7531   -0.6564    2.3446 H   0  0  0  0  0
    6.0083   -0.6329    3.0836 H   0  0  0  0  0
    4.5634    3.8185    0.3944 H   0  0  0  0  0
    6.4859    3.7768    4.2441 H   0  0  0  0  0
    6.6517    1.3306    4.1418 H   0  0  0  0  0
    6.7475   -2.2102    0.6769 H   0  0  0  0  0
    3.3708   -5.4559    2.3903 H   0  0  0  0  0
    6.9867   -6.7704   -0.2301 H   0  0  0  0  0
    7.7397   -6.7003    1.3834 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL584524

>  <PubChem CID>
22193535

>  <Formula>
C19H15BrINO2

>  <Molecular Weight>
496.142000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C=CC2C1C(NC3=C2C=C(C=C3)I)C4=CC5=C(C=C4Br)OCO5

>  <Isomeric SMILES>
C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)I)C4=CC5=C(C=C4Br)OCO5

>  <InChI Std. ID>
InChI=1S/C19H15BrINO2/c20-15-8-18-17(23-9-24-18)7-14(15)19-12-3-1-2-11(12)13-6-10(21)4-5-16(13)22-19/h1-2,4-8,11-12,19,22H,3,9H2/t11-,12+,19-/m1/s1

>  <InChI Key>
RIVTWYVNCSCPEQ-UYSIFFEZSA-N

