Molecule FYI-1004682

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A

Molecule Summary:

ID: FYI-1004682
Names:
InChIKey: ALQRJNAYGVPEFQ-UHFFFAOYSA-N
SMILES: CN(C)CCc1c[nH]c2ccc(P(=O)(O)O)cc12

Received at FYIcenter.com on: 2023-09-21

Molecule ID: FYI-1004682 Edit

Molecule Structure InChIKey: ALQRJNAYGVPEFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CCc1c[nH]c2ccc(P(=O)(O)O)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004682
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0655    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.0403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004682-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.3743   -0.9351    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.4824    0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.2029   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.6978    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.2389    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    2.3888    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    3.7300    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    4.4535    2.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.6075    3.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    3.8911    4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586    2.8057    5.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.4829    4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.1060    5.7449 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -0.9115    6.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -0.5641    4.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3939    0.6477    6.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    1.2370    3.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.3073    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.8338    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -0.1667    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.2071    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -1.0662   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.0287   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    0.6654   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4150    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.5043    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.5782   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    0.4356    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    4.2300    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    5.4600    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    4.9112    4.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    3.0026    6.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    0.0621    4.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -0.1021    7.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.2121    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-25, 821👍, 0💬