Molecule FYI-1009749

Home > Molecule

A

Molecule Summary:

ID: FYI-1009749
Names:
InChIKey: QSPARRHANJPGOQ-UHFFFAOYSA-N
SMILES: COC2C=c1c(CCNC(C)=O)c(C)[nH]c1=CC2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009749 Edit

Molecule Structure InChIKey: QSPARRHANJPGOQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC2C=c1c(CCNC(C)=O)c(C)[nH]c1=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009749
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.2002    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    6.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2389    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009749-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.0792    0.2605    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.0748   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.1202    0.4303 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2986   -2.4250    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -3.4246   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -4.7340   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -5.3149   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -4.3443    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.9858    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -5.1226    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -5.6204    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -4.8391    2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -5.3257   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -6.6866   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -4.4786   -1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.3170   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.2848   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.1239   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.2116    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.3765    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -0.4956    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.8617    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.4971    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -5.8109    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -6.1078   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -3.8383   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -3.5846    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -5.2084   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -5.7796    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -4.8763    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -6.5640    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -7.2545   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -7.2640   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -6.6157   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -4.7869   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.2677   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.1948   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.1350    0.5123 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
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-22, 1509👍, 0💬