
 CHEMBL569504

 61 66  0  0  0  0  0  0  0  0999 V2000
    2.3694   -0.4030   -0.4157 C   0  0  0  0  0
    2.3086    0.7495   -1.3595 C   0  0  0  0  0
    3.4050    1.5080   -1.2673 C   0  0  0  0  0
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    5.0671   -0.2821    2.1700 N   0  0  0  0  0
    4.8441    1.1033    2.1971 C   0  0  0  0  0
    4.4860    1.7824    1.0252 C   0  0  0  0  0
    4.3648    3.1823    1.0485 C   0  0  0  0  0
    4.6030    3.9110    2.2216 C   0  0  0  0  0
    4.9829    3.2224    3.3767 C   0  0  0  0  0
    5.1210    1.8337    3.3568 C   0  0  0  0  0
    4.4629    5.4152    2.2409 C   0  0  0  0  0
    5.4306    6.1464    1.3067 C   0  0  0  0  0
    6.8252    5.9127    1.6444 N   0  0  0  0  0
    7.7864    6.8281    1.2625 C   0  0  0  0  0
    7.4955    7.8918    0.7326 O   0  0  0  0  0
    9.0506    6.3910    1.5930 N   0  0  0  0  0
   10.2683    7.0883    1.4406 C   0  0  0  0  0
   10.3638    8.3970    0.9595 C   0  0  0  0  0
   11.6110    9.0222    0.8664 C   0  0  0  0  0
   12.7730    8.3518    1.2425 C   0  0  0  0  0
   12.6863    7.0451    1.7168 C   0  0  0  0  0
   11.4408    6.4188    1.8175 C   0  0  0  0  0
   11.7359   10.9806    0.1704 I   0  0  0  0  0
    4.5582   -2.4948    1.2885 C   0  0  0  0  0
    5.9379   -2.7492    1.0972 C   0  0  0  0  0
    6.3762   -4.0529    1.0136 C   0  0  0  0  0
    5.5061   -5.1092    1.0877 C   0  0  0  0  0
    4.1523   -4.9206    1.2505 C   0  0  0  0  0
    3.6758   -3.6043    1.3544 C   0  0  0  0  0
    1.7992   -3.4151    1.5952 Br  0  0  0  0  0
    6.1363   -6.3095    0.9842 O   0  0  0  0  0
    7.5105   -5.8849    0.8621 C   0  0  0  0  0
    7.6661   -4.4507    0.8565 O   0  0  0  0  0
    2.0588   -1.3307   -0.9052 H   0  0  0  0  0
    1.7113   -0.2101    0.4382 H   0  0  0  0  0
    1.4682    0.9530   -2.0090 H   0  0  0  0  0
    3.5780    2.3994   -1.8550 H   0  0  0  0  0
    5.3841    0.9389   -0.6993 H   0  0  0  0  0
    4.3589   -1.0884   -0.7856 H   0  0  0  0  0
    3.1572   -1.0032    1.9542 H   0  0  0  0  0
    5.1359   -0.6628    3.1118 H   0  0  0  0  0
    4.0950    3.7148    0.1394 H   0  0  0  0  0
    5.1845    3.7604    4.3004 H   0  0  0  0  0
    5.4413    1.3251    4.2621 H   0  0  0  0  0
    4.6066    5.7873    3.2633 H   0  0  0  0  0
    3.4315    5.6670    1.9644 H   0  0  0  0  0
    5.2252    7.2215    1.3560 H   0  0  0  0  0
    5.2953    5.8376    0.2641 H   0  0  0  0  0
    7.1101    4.9447    1.6791 H   0  0  0  0  0
    9.1032    5.4796    2.0207 H   0  0  0  0  0
    9.4788    8.9511    0.6649 H   0  0  0  0  0
   13.7449    8.8332    1.1735 H   0  0  0  0  0
   13.5880    6.5143    2.0111 H   0  0  0  0  0
   11.4025    5.3994    2.1928 H   0  0  0  0  0
    6.6548   -1.9349    1.0256 H   0  0  0  0  0
    3.4873   -5.7763    1.2991 H   0  0  0  0  0
    7.9213   -6.2863   -0.0712 H   0  0  0  0  0
    8.0802   -6.2966    1.7035 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  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 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
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 15 16  1  0  0  0
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 29 30  2  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
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 34 35  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL569504

>  <PubChem CID>
45486459

>  <Formula>
C28H25BrIN3O3

>  <Molecular Weight>
658.334000

>  <IUPAC Name>
1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-iodophenyl)urea

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C=CC2C1C(NC3=C2C=C(C=C3)CCNC(=O)NC4=CC(=CC=C4)I)C5=CC6=C(C=C5Br)OCO6

>  <Isomeric SMILES>
C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)CCNC(=O)NC4=CC(=CC=C4)I)C5=CC6=C(C=C5Br)OCO6

>  <InChI Std. ID>
InChI=1S/C28H25BrIN3O3/c29-23-14-26-25(35-15-36-26)13-22(23)27-20-6-2-5-19(20)21-11-16(7-8-24(21)33-27)9-10-31-28(34)32-18-4-1-3-17(30)12-18/h1-5,7-8,11-14,19-20,27,33H,6,9-10,15H2,(H2,31,32,34)/t19-,20+,27-/m1/s1

>  <InChI Key>
ZAKNBQXENRAVAB-IOKPGSKQSA-N

