Molecule FYI-1005067

A

Molecule Summary:

ID: FYI-1005067
Names:
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
SMILES: CC(=O)c5c(C)c3cnc(Nc2ccc(N1CCNCC1)cn2)nc3n(C4CCCC4)c5=O

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005067 Edit

Molecule Structure InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c5c(C)c3cnc(Nc2ccc(N1CCNCC1)cn2)nc3n(C4CCCC4)c5=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005067
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
 31  3  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005067-3D
FYIcenter.com

 62 66  0     0  0  0  0  0  0999 V2000
   -3.9882    2.3983   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648    0.8986    1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.7200   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -1.0513    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    0.0584    0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182    1.6708   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -3.3469    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.7696    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.6890    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6345   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    2.5981    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.5605   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    3.6884    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.8289   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.6690    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    1.1993   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -1.5833    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    0.1860    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -1.1383   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.9189    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923   -2.2336   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    0.6860    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.3910    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.1597   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -2.3718    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    1.7892    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.2928   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.6756    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.9247   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -2.0442    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.0655    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.0406    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -2.7681    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    1.1265   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    2.1134    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    3.0466    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.8244   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.0903   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    4.6295    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    3.3731    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.9555   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.7097   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -3.7329    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    1.4062    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.1275   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    0.3993   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.2165   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -2.8628    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -2.8585   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -1.8424   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.8260    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396    1.1664    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -0.3756    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    0.2235   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    1.9359    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -3.7790    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    0.6599   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    1.9831   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3096   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   -2.6169    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.0395   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -3.8531    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 55  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 491👍, 0💬