Molecule FYI-1015472

A

Molecule Summary:

ID: FYI-1015472
Names:
InChIKey: MXCNTPQDUDIZBS-UHFFFAOYSA-N
SMILES: CCCCCNC2CN=C(C(=O)Nc1ccc(C)cc1)C=N2

Received at FYIcenter.com on: 2025-09-04

Molecule ID: FYI-1015472 Edit

Molecule Structure InChIKey: MXCNTPQDUDIZBS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCNC2CN=C(C(=O)Nc1ccc(C)cc1)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015472
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.9000    0.0000 C   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
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    2.4248    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
    2.4248    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
  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  1  1  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  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015472-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    2.9928    2.9007   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    1.7799   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    0.8091   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -0.3224   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -1.2843   -2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.3373   -1.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -3.2787   -2.6573 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1313   -2.6450   -3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.9294   -2.8210 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -2.5758   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   -1.9940   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142   -2.7199    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148   -0.7042   -1.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8230    0.0188   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273   -0.6093    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540    0.1272    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5061    1.5159    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3524    2.3043    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7394    2.1488    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120    1.4041   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -3.9215   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -4.3078   -1.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    3.5848   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    2.5024   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    3.4744   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.2439   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    2.2082   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.3477   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.3895   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.8594   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000    0.1008   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -0.7100   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -1.7134   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -2.8746   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   -3.7788   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -1.9391   -4.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -3.4201   -4.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344   -0.2303   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6444   -1.6881    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0430   -0.4019    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9295    1.6440    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7195    2.9329    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0632    2.9306    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    3.2325    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3160    1.9301   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685   -4.5738   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  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 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  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 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

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2025-11-06, 755👍, 0💬