Molecule FYI-1014511

A

Molecule Summary:

ID: FYI-1014511
Names:
InChIKey: QLSDUMDBILFWAD-QMMMGPOBSA-N
SMILES: C[C@H]3C(c1nn(C(C)(C)C#N)c2ncnc(N)c12)=CC=C3C(O)(F)F

Received at FYIcenter.com on: 2025-04-24

Molecule ID: FYI-1014511 Edit

Molecule Structure InChIKey: QLSDUMDBILFWAD-QMMMGPOBSA-N

Molecule Structure SMILES String: C[C@H]3C(c1nn(C(C)(C)C#N)c2ncnc(N)c12)=CC=C3C(O)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1014511
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
    6.9909    6.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    4.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9345    3.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9773    6.6293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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
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  9  8  1  0  0  0  0
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 14  6  1  0  0  0  0
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 18 19  1  1  0  0  0
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 21 20  1  0  0  0  0
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 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014511-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
    1.6077   -0.0101    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2146   -0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1481    1.2892   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    2.6391   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    3.4366   -1.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    4.6219   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    5.7277   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    5.6965   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    5.5732   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    7.0597   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    8.1249   -0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    4.5547    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    5.5103    1.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    5.1335    2.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    3.9696    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    3.0354    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.8802    2.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    3.3031    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.7857   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -0.6211   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.9903   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.3403   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.3449   -1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -3.2505   -1.7448 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.8250    0.0951 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1353    5.8512   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    6.4904   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    4.6109   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    6.3677   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.6119    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.8517    3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    1.7431    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1678   -3.1147   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
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  2  3  1  0  0  0  0
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  2  1  1  0  0  0  0
  2 29  1  6  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 25  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 548👍, 0💬