Molecule FYI-1007348

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A

Molecule Summary:

ID: FYI-1007348
Names:
InChIKey: AFWPTGNNIPXLOS-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1NC(N)=O

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007348 Edit

Molecule Structure InChIKey: AFWPTGNNIPXLOS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1NC(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007348
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.5998    0.0000 N   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  2  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007348-3D
FYIcenter.com

 39 39  0  0  1  0  0  0  0  0999 V2000
    2.5874    2.4717    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    1.0305    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    0.7102    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.7764   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.8759   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0286   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357   -0.0759   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    0.7548   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.7607   -0.9833 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4111    1.8226   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5074   -0.5962   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -0.8248    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -1.5627   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129    1.6689   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    1.7624   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    2.7496   -2.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    3.6548   -3.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    4.5293   -3.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    3.7495   -3.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.6159    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    3.1808    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.7250    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.3647    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.3706   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.8323    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -0.3240    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.4249   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -0.2433   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.7155    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -0.7709    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    1.0277   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968    1.6294    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    2.8219   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.8390   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -1.2540   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    2.3324   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    2.7847   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    4.8920   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    5.2476   -4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1313👍, 0💬