Molecule FYI-1003116

A

Molecule Summary:

ID: FYI-1003116
Names:
InChIKey: ODKMXONPNQGJRE-UHFFFAOYSA-N
SMILES: CC(=O)N5CCN(c4ccc(OCC1COC[O+2]1(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc4)CC5

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003116 Edit

Molecule Structure InChIKey: ODKMXONPNQGJRE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)N5CCN(c4ccc(OCC1COC[O+2]1(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003116
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
   11.9228   15.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   13.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1353   13.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104   13.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104   11.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   11.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   11.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   13.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   13.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731   11.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    8.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   11.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   11.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    8.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    6.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    5.4092    0.0000 O   0  2  0  0  0  0  0  0  0  0  0  0
    3.1174    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    6.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    6.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.4293    0.0000 Cl  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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  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 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 18  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
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003116-3D
FYIcenter.com

 66 70  0  0  1  0  0  0  0  0999 V2000
   -3.4714    6.4024   -2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    7.7017   -2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    8.6987   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    7.7891   -1.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    9.0520   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    9.4008   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    8.2690   -1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    8.4025   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    9.3121   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    9.5040    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    8.8187   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    9.0589    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    9.3883    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   10.8772    1.7310 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4501   12.0719    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   13.1324    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560   12.5605    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   11.4157    1.8421 O   0  2  0  0  0  0  0  0  0  0  0  0
    9.2092   12.0227    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261   12.4841    0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3186   12.6642    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5676   13.1594    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802   13.2793    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901   12.8637   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   10.3570    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   10.0363    3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768    8.9603    4.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    8.1535    3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367    6.7919    3.9702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    8.4072    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839    9.4567    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476    9.4361   -0.3095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.8754   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    7.6560   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    7.0144   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    6.6523   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    6.5617   -2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    5.6924   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    5.9665   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    8.9282   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    9.8935   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   10.3421   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    9.5910   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    9.8812    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   10.2172    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    8.6374    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    9.1932    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   10.7232    2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   11.9796    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   12.2343    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   12.3183    3.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297   13.3346    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   12.9243    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043   11.4349   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708   12.4830    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   13.4324    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661   12.8396   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749   10.5974    4.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    8.7434    5.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961    7.7589    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    7.3123   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    6.9396   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    6.1804   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    7.1484   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    6.4472   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    5.7213   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  2  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1189👍, 0💬