
 G-36

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.8810    0.2453   -2.0824 C   0  0  0  0  0
    2.5165    0.3685   -0.6973 C   0  0  0  0  0
    3.5570   -0.7361   -0.4827 C   0  0  0  0  0
    3.0563    1.7717   -0.4824 C   0  0  0  0  0
    2.2289    2.7442    0.0995 C   0  0  0  0  0
    2.6897    4.0508    0.3572 C   0  0  0  0  0
    3.9945    4.4050    0.0043 C   0  0  0  0  0
    4.8199    3.4364   -0.5788 C   0  0  0  0  0
    4.3544    2.1446   -0.8405 C   0  0  0  0  0
    4.5503    5.6323    0.3725 N   0  0  0  0  0
    3.6227    6.7438    0.6028 C   0  0  0  0  0
    2.4656    6.3216    1.5394 C   0  0  0  0  0
    1.7821    5.0283    1.0513 C   0  0  0  0  0
    0.6629    5.5631    0.1986 C   0  0  0  0  0
    0.4063    6.8457    0.4796 C   0  0  0  0  0
    1.3261    7.3610    1.5404 C   0  0  0  0  0
    4.4492    7.8809    1.2101 C   0  0  0  0  0
    5.1733    7.6169    2.3985 C   0  0  0  0  0
    5.9334    8.6175    2.9615 C   0  0  0  0  0
    6.0092    9.8642    2.3963 C   0  0  0  0  0
    5.3294   10.1757    1.2393 C   0  0  0  0  0
    4.5455    9.1762    0.6411 C   0  0  0  0  0
    3.6443    9.6674   -0.9598 Br  0  0  0  0  0
    6.8148   10.7028    3.1000 O   0  0  0  0  0
    7.2463    9.8335    4.1688 C   0  0  0  0  0
    6.6791    8.5099    4.0918 O   0  0  0  0  0
    1.0809    0.9818   -2.2157 H   0  0  0  0  0
    1.4440   -0.7495   -2.2204 H   0  0  0  0  0
    2.6168    0.4054   -2.8777 H   0  0  0  0  0
    1.7307    0.1950    0.0512 H   0  0  0  0  0
    4.3287   -0.7316   -1.2600 H   0  0  0  0  0
    3.0786   -1.7214   -0.5055 H   0  0  0  0  0
    4.0528   -0.6280    0.4884 H   0  0  0  0  0
    1.2130    2.4775    0.3875 H   0  0  0  0  0
    5.8505    3.6783   -0.8256 H   0  0  0  0  0
    5.0339    1.4356   -1.3055 H   0  0  0  0  0
    5.3239    5.8954   -0.2334 H   0  0  0  0  0
    3.2212    7.0317   -0.3734 H   0  0  0  0  0
    2.8376    6.1701    2.5607 H   0  0  0  0  0
    1.3358    4.5195    1.9180 H   0  0  0  0  0
    0.1085    4.9678   -0.5148 H   0  0  0  0  0
   -0.3810    7.4329    0.0263 H   0  0  0  0  0
    1.6662    8.3753    1.3201 H   0  0  0  0  0
    0.8034    7.3746    2.5035 H   0  0  0  0  0
    5.1518    6.6326    2.8594 H   0  0  0  0  0
    5.4138   11.1695    0.8129 H   0  0  0  0  0
    6.9580   10.2833    5.1259 H   0  0  0  0  0
    8.3386    9.7489    4.1343 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
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
G-36

>  <PubChem CID>
73755224

>  <Formula>
C22H22BrNO2

>  <Molecular Weight>
412.327000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CC(C)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/C22H22BrNO2/c1-12(2)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24-19)17-9-20-21(10-18(17)23)26-11-25-20/h3-4,6-10,12,14-15,22,24H,5,11H2,1-2H3/t14-,15+,22-/m1/s1

>  <InChI Key>
QTOCPACSSHFGOY-ZCCHDVMBSA-N

