Molecule FYI-1009289

A

Molecule Summary:

ID: FYI-1009289
Names:
InChIKey: QHDDNXZNQYBHSA-UHFFFAOYSA-N
SMILES: COc3ccc(c2cc(NC(=O)COc1ccc(Cl)nc1)ncn2)cc3F

Received at FYIcenter.com on: 2024-05-07

Molecule ID: FYI-1009289 Edit

Molecule Structure InChIKey: QHDDNXZNQYBHSA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2cc(NC(=O)COc1ccc(Cl)nc1)ncn2)cc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1009289
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   18.1865    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    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  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 10  1  0  0  0  0
 25  8  2  0  0  0  0
 26  5  1  0  0  0  0
 27 26  2  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009289-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3889   -0.9219    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -0.2007   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.9752   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.9667   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    3.2033   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    3.4696   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.7441   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    5.2887    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    6.4537    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    6.9301    1.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    7.8934    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    8.2232    2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    8.4990    3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    9.6435    2.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   10.3383    3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   10.0494    4.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   10.8522    5.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843   11.9206    5.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   12.9526    5.8403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   12.2365    3.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   11.4381    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    7.0384   -0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    6.4679   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    5.3604   -1.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    2.4563    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.2334    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.3145    1.0302 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.7812    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -0.2991    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.3248    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    1.7823   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    3.9618   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    4.8026    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    7.0184    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    7.7533    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182    8.7615    4.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345    9.2150    5.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010   10.6432    6.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   11.7091    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    6.9770   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    2.5780    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

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2024-05-15, 163👍, 0💬