Molecule FYI-1015645

A

Molecule Summary:

ID: FYI-1015645
Names:
InChIKey: LMKVGQDOUWCLNV-UHFFFAOYSA-N
SMILES: NC1NC=CN=C1C(=O)NCc2ccc(C(F)(F)F)cc2

Received at FYIcenter.com on: 2025-09-21

Molecule ID: FYI-1015645 Edit

Molecule Structure InChIKey: LMKVGQDOUWCLNV-UHFFFAOYSA-N

Molecule Structure SMILES String: NC1NC=CN=C1C(=O)NCc2ccc(C(F)(F)F)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015645
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   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
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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 18  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015645-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    4.8886   -2.0638   -1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -1.3329   -1.9594 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7990    0.0041   -2.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0945   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    1.0061   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.1690    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.2561   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -2.5928   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -3.6119   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -2.5331    1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -3.6912    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -4.2998    2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -3.8670    4.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -4.4425    5.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -5.4589    4.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -6.0977    5.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -5.5756    7.0262 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -7.4354    5.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -5.9674    5.4758 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -5.8809    3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -5.3019    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -2.2113   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -3.0001   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.8991   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.0906   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    2.0377   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.9036    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -1.6350    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -4.4386    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -3.3748    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -3.0826    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -4.0930    6.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -6.6667    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -5.6421    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2025-09-24, 975👍, 0💬