
 CHEMBL585707

 56 61  0  0  0  0  0  0  0  0999 V2000
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    2.7389    7.4017    1.0821 C   0  0  0  0  0
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    6.0764    8.6276   -0.4279 C   0  0  0  0  0
    5.0632    9.0855   -1.9707 Br  0  0  0  0  0
    8.9086    9.9642    1.4998 O   0  0  0  0  0
    9.3363    9.1532    2.6153 C   0  0  0  0  0
    8.5243    7.9778    2.8105 O   0  0  0  0  0
    3.5298   -0.2983   -2.6120 H   0  0  0  0  0
    2.2668   -1.3758   -2.0395 H   0  0  0  0  0
    3.9044   -1.4978   -1.3438 H   0  0  0  0  0
    1.9265   -2.1141    0.2882 H   0  0  0  0  0
   -0.8421   -4.0568    2.9727 H   0  0  0  0  0
   -2.2510    0.0115    2.8629 H   0  0  0  0  0
   -0.4418    0.4905    1.2420 H   0  0  0  0  0
    1.8467    2.4978    0.3760 H   0  0  0  0  0
    6.4482    2.9521   -1.3846 H   0  0  0  0  0
    5.3126    0.7980   -1.5424 H   0  0  0  0  0
    6.2645    5.2642   -0.9819 H   0  0  0  0  0
    4.3064    6.6567   -0.9984 H   0  0  0  0  0
    4.1962    6.0860    2.0265 H   0  0  0  0  0
    2.4195    4.6189    1.7056 H   0  0  0  0  0
    0.9676    5.0626   -0.5983 H   0  0  0  0  0
    0.8802    7.6036   -0.2277 H   0  0  0  0  0
    3.1821    8.3377    0.7338 H   0  0  0  0  0
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    6.5349    6.2971    2.0461 H   0  0  0  0  0
    7.2966   10.4216   -0.6456 H   0  0  0  0  0
    9.2994    9.7609    3.5262 H   0  0  0  0  0
   10.3721    8.8376    2.4437 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL585707

>  <PubChem CID>
45486396

>  <Formula>
C26H22BrIN4O2

>  <Molecular Weight>
629.296000

>  <IUPAC Name>
N-[(E)-1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-5-iodopyridin-2-amine

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=NNC1=NC=C(C=C1)I)C2=CC3=C(C=C2)NC(C4C3C=CC4)C5=CC6=C(C=C5Br)OCO6

>  <Isomeric SMILES>
C/C(=N\NC1=NC=C(C=C1)I)/C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3C=CC4)C5=CC6=C(C=C5Br)OCO6

>  <InChI Std. ID>
InChI=1S/C26H22BrIN4O2/c1-14(31-32-25-8-6-16(28)12-29-25)15-5-7-22-19(9-15)17-3-2-4-18(17)26(30-22)20-10-23-24(11-21(20)27)34-13-33-23/h2-3,5-12,17-18,26,30H,4,13H2,1H3,(H,29,32)/b31-14+/t17-,18+,26-/m1/s1

>  <InChI Key>
ZADIWYPHRKHAFC-QEQPGMSJSA-N

