Molecule FYI-1006738

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A

Molecule Summary:

ID: FYI-1006738
Names:
InChIKey: RFADHNFIEZNHCV-UHFFFAOYSA-N
SMILES: Cc2ccc(C1=NCCNC(C(F)(F)F)=C1)cc2

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006738 Edit

Molecule Structure InChIKey: RFADHNFIEZNHCV-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccc(C1=NCCNC(C(F)(F)F)=C1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006738
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.3442    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558    4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    4.1960    0.0000 N   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
    3.6373    2.1000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3228    2.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    0.3714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    0.4455    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  1  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  1  0  0  0  0
  9  8  2  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
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006738-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -4.3336    1.0436   -0.2765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    1.6591    1.4513 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    2.3842   -0.5375 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.9633   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -2.1109    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -2.2648   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -2.7053    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -0.8359    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.1318   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.3206    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.2337    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    0.9326   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -1.0984    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    1.3237    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.6393   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.4140   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.6169    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    1.1541   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.2485   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -2.9788   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -2.4934    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.7923    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.8316   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.1639    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.5534   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -2.0758    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    2.3921   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.2282    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    1.7234    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.3337   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    1.8043   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1746👍, 0💬