Molecule FYI-1002224

A

Molecule Summary:

ID: FYI-1002224
Names:
InChIKey: SXSBYAFKYBVTDA-UHFFFAOYSA-N
SMILES: CN4CCC(COc2nc1ccccc1c3c[nH]cc23)CC4.C

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002224 Edit

Molecule Structure InChIKey: SXSBYAFKYBVTDA-UHFFFAOYSA-N

Molecule Structure SMILES String: CN4CCC(COc2nc1ccccc1c3c[nH]cc23)CC4.C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002224
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4767    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    2.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    2.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    6.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    3.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    4.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947    3.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    7.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002224-3D
FYIcenter.com

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0927    2.8700   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    2.6443   -2.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.2055   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    0.9401   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    1.6229   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    0.8456   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.4720   -2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -1.3573   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -0.9358   -4.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -1.7744   -5.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.2190   -6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -1.9736   -7.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -3.3332   -7.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -3.9440   -6.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.1682   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -3.5712   -4.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -4.8053   -3.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -4.6856   -2.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -3.3959   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -2.7001   -2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    3.0802   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.2785   -2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.0119    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.4197   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    2.4497   -3.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    3.9423   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.6866   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.7727   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.1418   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    1.3128    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.6028   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    1.3213   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.8396   -3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -0.1571   -6.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.4948   -8.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -3.9151   -8.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -4.9977   -6.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -5.7465   -4.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.4347   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.1046   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    3.4721   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    3.6844   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.9049   -3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    4.3588   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.0207    2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    0.8119    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2058    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.9431    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 521👍, 0💬