Molecule FYI-1014231

A

Molecule Summary:

ID: FYI-1014231
Names:
InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
SMILES: COc3cc(OC)c(F)c(COc2cnc(Nc1cnn(CCO)c1)nc2)c3F

Received at FYIcenter.com on: 2025-03-13

Molecule ID: FYI-1014231 Edit

Molecule Structure InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(OC)c(F)c(COc2cnc(Nc1cnn(CCO)c1)nc2)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1014231
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.6502    6.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6502    7.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4376    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4376    9.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252   10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128    9.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    6.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879    8.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    7.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    6.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    5.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755    6.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   10.5732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252   11.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128   12.6732    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28  5  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014231-3D
FYIcenter.com

 48 50  0     0  0  0  0  0  0999 V2000
   -3.3716   -2.4909   -0.2177 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    2.1072    0.9192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.5281   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    2.0231    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -2.6035   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -1.7275   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    0.0663    0.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.9273   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -0.4633    1.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    1.3675   -1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.1939    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -0.1908    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -0.0201    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -0.1371    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.4922   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842    0.6506   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.3871    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.9554    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    0.9053    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -1.4372   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -1.4027    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.2908    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -0.2001    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    0.6283   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.8247   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.2507   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.1131    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    1.8993    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324   -2.5818   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    0.2448    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    0.7350    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -1.1581    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.4017    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.1173   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985   -2.1683    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447   -1.4181    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204   -0.3294    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.5338    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.4176   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    1.6875   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -0.3976    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0800   -2.6103   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1925    2.8835    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    1.2052    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0714    1.6465   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -3.5928   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8853   -1.9148   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9858   -2.3563    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 1804👍, 0💬