Molecule FYI-1006765

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A

Molecule Summary:

ID: FYI-1006765
Names:
InChIKey: QHZLDQGBCOHPFQ-UHFFFAOYSA-N
SMILES: CC(C)NCC(O)COc1ccc(COCCNC(N)F)cc1

Received at FYIcenter.com on: 2024-01-14

Molecule ID: FYI-1006765 Edit

Molecule Structure InChIKey: QHZLDQGBCOHPFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)NCC(O)COc1ccc(COCCNC(N)F)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006765
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 N   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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   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
    8.4870    0.7000    0.0000 C   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
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4248    0.0000    0.0000 N   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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 23 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006765-3D
FYIcenter.com

 51 51  0  0  1  0  0  0  0  0999 V2000
    1.2701    4.5426   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    4.5171   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    4.9741   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    3.1558   -1.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    3.0354   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    1.5999   -2.5252 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3591    1.3184   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.4067   -2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    2.3484   -3.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    2.3629   -3.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    1.2753   -3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5715    1.4002   -3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028    2.6123   -4.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5801    2.7430   -4.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9609    1.7937   -5.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.8831   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650    0.9829   -7.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8230    1.2382   -8.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0845    2.5231   -8.9100 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3312    2.5299  -10.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5692    3.4798   -8.1125 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408    3.6949   -4.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724    3.5676   -4.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    5.5421   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.8394   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    4.2812   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    5.2157   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    4.2443    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    5.9305    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    5.1177   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    2.8386   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    3.2629   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    3.7451   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    0.8781   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.8129   -4.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    0.3859   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    1.5726   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365    0.3086   -3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2214    0.5382   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1331    2.5569   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    3.7541   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9301    1.5432   -5.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6392    2.9211   -6.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4687   -0.0546   -6.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7284    1.0392   -7.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8653    1.2837   -7.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1441    2.7226   -9.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615    2.3985   -9.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5933    1.6843  -10.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205    4.6454   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    4.4155   -4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  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
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2879👍, 0💬