Molecule FYI-1013137

A

Molecule Summary:

ID: FYI-1013137
Names:
InChIKey: UROFXMLQPAUCGV-WOJBJXKFSA-N
SMILES: CN2C(=O)c1cccc(OC(F)F)c1[C@H]7C[C@@H]2c6nc5ccc(c4cnc(C3(N)CCC3)nc4)cc5n67

Received at FYIcenter.com on: 2024-11-14

Molecule ID: FYI-1013137 Edit

Molecule Structure InChIKey: UROFXMLQPAUCGV-WOJBJXKFSA-N

Molecule Structure SMILES String: CN2C(=O)c1cccc(OC(F)F)c1[C@H]7C[C@@H]2c6nc5ccc(c4cnc(C3(N)CCC3)nc4)cc5n67

Download SDF Download SVG Structure in 2D SDF:

FYI-1013137
FYIcenter.com

 37 43  0  0  1  0  0  0  0  0999 V2000
    1.7172    3.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    2.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371    4.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194    5.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1711    8.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1711    9.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783   10.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7854    9.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7854    8.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    7.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    8.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    9.7128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    7.6467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594    6.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533    7.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4631    8.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    3.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    0.5836    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
  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
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 14 16  1  1  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 27 26  1  0  0  0  0
 27 12  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 30 17  1  0  0  0  0
 31 30  2  0  0  0  0
 15 32  1  0  0  0  0
 33 10  1  0  0  0  0
 34 33  2  0  0  0  0
 34  7  1  0  0  0  0
 35  6  1  0  0  0  0
 36 35  2  0  0  0  0
 36  3  1  0  0  0  0
 37  2  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013137-3D
FYIcenter.com

 61 67  0     1  0  0  0  0  0999 V2000
    0.4926   -3.5387    2.6377 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -4.5826    0.7463 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.4636    0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.1043   -1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.9798    0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    1.1699   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    3.1107    0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -0.2310   -1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.5548   -0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    1.6103    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.2962    1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3783    1.4257    1.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0033    0.1378    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.9644    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -0.2478   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -1.1434    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726   -1.6357    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549    0.3395    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622   -1.0744    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    1.4742    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.9324   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    2.8229    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    0.1526   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375    0.3135   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.2242   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.9227    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    2.0874   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7863    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.8440   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    3.6702   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -3.0971   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    3.1339   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    1.2702   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.9066   -2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.0411   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    2.0577    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.7204    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.7445    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    2.1075    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.3918    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.6247    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -1.9075    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -2.4916   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    1.0973   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    0.7248    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8446   -1.3585    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2335   -1.2787   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.1208    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017    3.1074   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.8888   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    2.0060    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.8022   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1554    0.7001   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -1.7517   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    4.7176   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -3.9160   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    3.8082   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -3.5759   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -0.7572   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    3.0981    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -4.1480    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 25  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 24  2  0  0  0  0
  9 35  1  0  0  0  0
 10 24  1  0  0  0  0
 10 36  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1211👍, 0💬