Molecule FYI-1001038

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A

Molecule Summary:

ID: FYI-1001038
SMILES: c1ccc2c(c1)CCc3ccccc3C2CCCNI

Received at FYIcenter.com on: 2021-10-25

Molecule ID: FYI-1001038 Edit

Molecule Structure SMILES String: c1ccc2c(c1)CCc3ccccc3C2CCCNI

Download SDF Download SVG Structure in 2D SDF:

FYI-1001038
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3345    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001038-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.7263    0.1397   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.1335   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -1.4206    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.4508    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.8431   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    1.1121   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    1.9996   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    1.9473    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    0.7909    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    1.0541   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    0.0158   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.2990   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -1.5745   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.5394    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.9081    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.5426    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.1972    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.7432    4.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.3753    5.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -0.8420    7.7045 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.3777   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.9050   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -2.4333    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    2.1008   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    2.1995   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.8838    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    2.8886    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    1.9702    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    2.0792   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.2388   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -2.1108   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -2.6160    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -2.0081    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    0.5351    2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.8585    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -2.2888    3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.9298    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.3493    5.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.0066    5.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -2.3876    5.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

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2022-03-29, 2343👍, 0💬