
 CHEMBL583543

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.6479   -0.4000   -0.0143 C   0  0  0  0  0
    2.4211    0.7935   -0.8768 C   0  0  0  0  0
    3.4869    1.5987   -0.8920 C   0  0  0  0  0
    4.6285    1.0667   -0.0712 C   0  0  0  0  0
    4.1705   -0.3794    0.2301 C   0  0  0  0  0
    4.5348   -0.8947    1.6347 C   0  0  0  0  0
    5.7402   -0.2348    2.1649 N   0  0  0  0  0
    5.5828    1.1661    2.2330 C   0  0  0  0  0
    6.1195    1.8815    3.3092 C   0  0  0  0  0
    6.0130    3.2713    3.3595 C   0  0  0  0  0
    5.4031    3.9587    2.3146 C   0  0  0  0  0
    4.9140    3.2587    1.2112 C   0  0  0  0  0
    4.9976    1.8586    1.1592 C   0  0  0  0  0
    4.7730   -2.4048    1.6219 C   0  0  0  0  0
    5.9825   -2.8890    1.0678 C   0  0  0  0  0
    6.2079   -4.2478    1.0312 C   0  0  0  0  0
    5.2876   -5.1417    1.5139 C   0  0  0  0  0
    4.0933   -4.7273    2.0583 C   0  0  0  0  0
    3.8337   -3.3489    2.1112 C   0  0  0  0  0
    2.1650   -2.8472    2.8728 Br  0  0  0  0  0
    5.6984   -6.4313    1.3847 O   0  0  0  0  0
    6.9889   -6.2442    0.7658 C   0  0  0  0  0
    7.3160   -4.8583    0.5352 O   0  0  0  0  0
    2.3475   -1.3225   -0.5210 H   0  0  0  0  0
    2.0610   -0.2945    0.9034 H   0  0  0  0  0
    1.4927    0.9910   -1.3949 H   0  0  0  0  0
    3.5381    2.5235   -1.4504 H   0  0  0  0  0
    5.5243    1.0266   -0.7064 H   0  0  0  0  0
    4.6287   -1.0200   -0.5397 H   0  0  0  0  0
    3.7326   -0.6569    2.3413 H   0  0  0  0  0
    5.9893   -0.6127    3.0769 H   0  0  0  0  0
    6.6195    1.3613    4.1211 H   0  0  0  0  0
    6.4186    3.8168    4.2071 H   0  0  0  0  0
    5.3322    5.0428    2.3444 H   0  0  0  0  0
    4.4884    3.8210    0.3847 H   0  0  0  0  0
    6.7316   -2.2050    0.6763 H   0  0  0  0  0
    3.3837   -5.4586    2.4305 H   0  0  0  0  0
    6.9969   -6.7715   -0.1950 H   0  0  0  0  0
    7.7559   -6.6828    1.4146 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  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 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL583543

>  <PubChem CID>
7433743

>  <Formula>
C19H16BrNO2

>  <Molecular Weight>
370.246000

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

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C=CC2C1C(NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5

>  <Isomeric SMILES>
C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5

>  <InChI Std. ID>
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1

>  <InChI Key>
YOLTZIVRJAPVPH-MJLGCCKJSA-N

