Molecule FYI-1005410

A

Molecule Summary:

ID: FYI-1005410
Names:
InChIKey: AHSGLPNALVCXJM-UHFFFAOYSA-N
SMILES: COC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005410 Edit

Molecule Structure InChIKey: AHSGLPNALVCXJM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005410
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005410-3D
FYIcenter.com

 38 39  0     1  0  0  0  0  0999 V2000
    2.8314   -2.3503   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    2.6626    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    2.6105   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.2907   -1.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.1769    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.2669   -1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5128    0.9937   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    1.0130    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.7865   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.3495   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -2.2962   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    2.2535    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.1931   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.6846    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.3720   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -0.2054    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -2.1684    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.8556    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -1.7539    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    3.8305    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.0560   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.8732   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.9784   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -1.7848   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.2045    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.1740    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    2.3768    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.2108    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    0.3653    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.2270    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -2.0243    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.3250   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -2.8647    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.5331   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -2.1297    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    4.1082    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    3.6193   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    4.6592    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 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
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2692👍, 0💬