Molecule FYI-1003263

A

Molecule Summary:

ID: FYI-1003263
Names:
InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N
SMILES: CN(Cc2cnc1nc(N)nc(N)c1n2)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003263 Edit

Molecule Structure InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(Cc2cnc1nc(N)nc(N)c1n2)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003263
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    1.2124    4.2000    0.0000 O   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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    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  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  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
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  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-1003263-3D
FYIcenter.com

 55 57  0     1  0  0  0  0  0999 V2000
    6.6948   -0.3640   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.2752    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1271   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -4.4354    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -3.2077    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    3.0043    0.4138 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7291    0.6932   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.7691    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.5736   -2.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -2.4846   -1.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.5150    1.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.5693    2.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -4.4229   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    0.2330   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888   -0.9118    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.6776    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -2.2029    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.8117   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.0337    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.6911    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.1543   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    2.8791    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.1094   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.8323   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.5571    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.3764   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    3.5500    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -3.2966    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.7122   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5165    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.2067   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.2314    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.0753   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    1.0833   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.5609    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -1.1542    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -2.5956   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.9915    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.1981   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    3.4144   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.1795   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.9851   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2833    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4582   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.7170    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    3.7304    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    4.5128    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    2.8552    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    1.1749   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.5696   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -5.1528    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.1083    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.1910    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.9084    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -4.8869   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 33  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 753👍, 0💬