
 CHEMBL569766

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2425    0.1713   -1.0358 C   0  0  0  0  0
    2.7273    0.3528   -1.2128 C   0  0  0  0  0
    3.4217   -0.5393   -1.6960 O   0  0  0  0  0
    3.3560    1.6350   -0.7762 C   0  0  0  0  0
    2.6098    2.6983   -0.2565 C   0  0  0  0  0
    3.2424    3.8797    0.1845 C   0  0  0  0  0
    4.6339    4.0017    0.0842 C   0  0  0  0  0
    5.3735    2.9250   -0.4212 C   0  0  0  0  0
    4.7440    1.7592   -0.8623 C   0  0  0  0  0
    5.3166    5.0887    0.6337 N   0  0  0  0  0
    4.5692    6.3424    0.7707 C   0  0  0  0  0
    3.2165    6.1019    1.4824 C   0  0  0  0  0
    2.4131    4.9727    0.8047 C   0  0  0  0  0
    1.5495    5.7338   -0.1642 C   0  0  0  0  0
    1.4746    7.0290    0.1624 C   0  0  0  0  0
    2.2910    7.3308    1.3783 C   0  0  0  0  0
    5.4630    7.2994    1.5629 C   0  0  0  0  0
    5.8975    6.8972    2.8487 C   0  0  0  0  0
    6.7076    7.7370    3.5792 C   0  0  0  0  0
    7.1110    8.9509    3.0880 C   0  0  0  0  0
    6.7264    9.3900    1.8406 C   0  0  0  0  0
    5.8964    8.5578    1.0722 C   0  0  0  0  0
    5.4081    9.2181   -0.6432 Br  0  0  0  0  0
    7.9101    9.6224    3.9595 O   0  0  0  0  0
    7.9666    8.6842    5.0555 C   0  0  0  0  0
    7.1977    7.4868    4.8214 O   0  0  0  0  0
    0.6954    0.9255   -1.6075 H   0  0  0  0  0
    0.9800    0.2174    0.0248 H   0  0  0  0  0
    0.9534   -0.8144   -1.4145 H   0  0  0  0  0
    1.5299    2.6246   -0.1582 H   0  0  0  0  0
    6.4592    2.9804   -0.4632 H   0  0  0  0  0
    5.3488    0.9414   -1.2494 H   0  0  0  0  0
    6.2247    5.2301    0.1957 H   0  0  0  0  0
    4.3891    6.7221   -0.2395 H   0  0  0  0  0
    3.3809    5.8438    2.5362 H   0  0  0  0  0
    1.7559    4.5117    1.5562 H   0  0  0  0  0
    1.0163    5.2813   -0.9896 H   0  0  0  0  0
    0.8781    7.7655   -0.3596 H   0  0  0  0  0
    2.8339    8.2728    1.2737 H   0  0  0  0  0
    1.6340    7.4064    2.2519 H   0  0  0  0  0
    5.6160    5.9304    3.2586 H   0  0  0  0  0
    7.0673   10.3531    1.4757 H   0  0  0  0  0
    7.5850    9.1751    5.9579 H   0  0  0  0  0
    9.0121    8.4017    5.2232 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
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  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
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  7 10  1  0  0  0
  8  9  2  0  0  0
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  9 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569766

>  <PubChem CID>
5322399

>  <Formula>
C21H18BrNO3

>  <Molecular Weight>
412.283000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H18BrNO3/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>
VHSVKVWHYFBIFJ-HKZYLEAXSA-N

