
 CHEMBL566178

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.6663   -0.3905   -0.0254 C   0  0  0  0  0
    2.4483    0.8016   -0.8919 C   0  0  0  0  0
    3.5171    1.6032   -0.9029 C   0  0  0  0  0
    4.6514    1.0699   -0.0728 C   0  0  0  0  0
    4.1881   -0.3749    0.2253 C   0  0  0  0  0
    4.5454   -0.8932    1.6305 C   0  0  0  0  0
    5.7439   -0.2294    2.1716 N   0  0  0  0  0
    5.5860    1.1711    2.2405 C   0  0  0  0  0
    5.0103    1.8631    1.1607 C   0  0  0  0  0
    4.9256    3.2634    1.2094 C   0  0  0  0  0
    5.4041    3.9664    2.3164 C   0  0  0  0  0
    6.0035    3.2745    3.3649 C   0  0  0  0  0
    6.1136    1.8848    3.3225 C   0  0  0  0  0
    6.7568    4.3219    4.9955 I   0  0  0  0  0
    4.7898   -2.4020    1.6143 C   0  0  0  0  0
    6.0064   -2.8797    1.0703 C   0  0  0  0  0
    6.2373   -4.2374    1.0314 C   0  0  0  0  0
    5.3162   -5.1364    1.5022 C   0  0  0  0  0
    4.1143   -4.7283    2.0363 C   0  0  0  0  0
    3.8490   -3.3513    2.0911 C   0  0  0  0  0
    2.1710   -2.8583    2.8371 Br  0  0  0  0  0
    5.7331   -6.4245    1.3727 O   0  0  0  0  0
    7.0288   -6.2301    0.7676 C   0  0  0  0  0
    7.3521   -4.8419    0.5443 O   0  0  0  0  0
    2.3647   -1.3132   -0.5310 H   0  0  0  0  0
    2.0760   -0.2804    0.8895 H   0  0  0  0  0
    1.5240    1.0002   -1.4170 H   0  0  0  0  0
    3.5746    2.5258   -1.4648 H   0  0  0  0  0
    5.5526    1.0284   -0.7002 H   0  0  0  0  0
    4.6473   -1.0160   -0.5436 H   0  0  0  0  0
    3.7376   -0.6610    2.3327 H   0  0  0  0  0
    5.9903   -0.6135    3.0821 H   0  0  0  0  0
    4.5068    3.8243    0.3779 H   0  0  0  0  0
    5.3250    5.0499    2.3320 H   0  0  0  0  0
    6.6030    1.3519    4.1329 H   0  0  0  0  0
    6.7564   -2.1921    0.6879 H   0  0  0  0  0
    3.4041   -5.4641    2.3991 H   0  0  0  0  0
    7.0485   -6.7544   -0.1948 H   0  0  0  0  0
    7.7910   -6.6673    1.4227 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 34  1  0  0  0
 12 13  2  0  0  0
 12 14  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
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 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL566178

>  <PubChem CID>
45486440

>  <Formula>
C19H15BrINO2

>  <Molecular Weight>
496.142000

>  <IUPAC Name>
(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-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=CC(=C3)I)C4=CC5=C(C=C4Br)OCO5

>  <Isomeric SMILES>
C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=CC(=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)19-13-3-1-2-11(13)12-5-4-10(21)6-16(12)22-19/h1-2,4-8,11,13,19,22H,3,9H2/t11-,13-,19+/m0/s1

>  <InChI Key>
HZNVISMFWYWUHD-MJLGCCKJSA-N

