Molecule FYI-1006082

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A

Molecule Summary:

ID: FYI-1006082
Names:
InChIKey: IQJHMKLTWPJIHO-UHFFFAOYSA-N
SMILES: CC(=O)OC1CC2CC(C(C1)N2C)O

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006082 Edit

Molecule Structure InChIKey: IQJHMKLTWPJIHO-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OC1CC2CC(C(C1)N2C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006082
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
    8.0020   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    1.6793    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1031   -0.2692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3619    0.6967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5020   -0.7781    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7608    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.5757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1253    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -1.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    2.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006082-3D
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
    1.5946    2.4031   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    0.1218    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -0.0433   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -1.1225    0.4712 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    0.2641    0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1567   -1.0063   -0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1640    1.1078   -0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7265    0.2937   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.5018    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.9073   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.2967    0.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1326   -1.6582    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -0.0388   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.2126    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.4257    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.8721   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.2206   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.0667   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.8211   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.1769    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.5123    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.8531   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.8356   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.2063   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.0844   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.6885    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -1.6972    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.8382   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.6739    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -1.1057    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.3362   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1506👍, 0💬