Molecule FYI-1002558

A

Molecule Summary:

ID: FYI-1002558
Names:
InChIKey: OUUHOJBKLAJWGL-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(F)cc1)c2nccnc2NC(=O)c3ccccc3

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002558 Edit

Molecule Structure InChIKey: OUUHOJBKLAJWGL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(F)cc1)c2nccnc2NC(=O)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002558
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9119    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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    2.8000    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    0.7000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  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
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002558-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    5.0135    2.9896   -1.6894 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.6076    1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -0.4776   -1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.9097    0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.6015   -0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.7176    0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -2.7739   -0.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -1.1733    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.0633    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -2.4298    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -1.5748    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -0.3025   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    1.2071    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.9663   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    1.4718   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.7287   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    2.2382   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.0584   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    1.9992   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    2.0794    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    2.2197    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    3.4350    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    3.5752    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -4.5253   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -4.0618   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    4.1828    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.7748    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.8860    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -2.7079    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -1.2884   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.4093    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.0616    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5429   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    3.2275    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    1.5144   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    1.8037   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    3.9081    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    4.1602    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -5.5602   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -4.7113   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    5.2387    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 418👍, 0💬