Molecule FYI-1004639

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A

Molecule Summary:

ID: FYI-1004639
Names:
InChIKey: ZKAXBGATGRSTPY-UHFFFAOYSA-N
SMILES: CCCCc2nnc(SCCOc1ccc(CC#N)cc1)n2N

Received at FYIcenter.com on: 2023-09-16

Molecule ID: FYI-1004639 Edit

Molecule Structure InChIKey: ZKAXBGATGRSTPY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCc2nnc(SCCOc1ccc(CC#N)cc1)n2N

Download SDF Download SVG Structure in 2D SDF:

FYI-1004639
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.8388    3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694    4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771    4.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    5.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004639-3D
FYIcenter.com

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2144   -3.4912    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -3.3748    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -3.4726    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -3.3463    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -3.4184   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -2.3952   -0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -2.8680   -1.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -4.1739   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -5.2513   -3.0841 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261   -4.0814   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -4.8238   -4.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296   -3.8854   -5.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6918   -4.4051   -6.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -5.7583   -6.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -6.1772   -7.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736   -5.2507   -8.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5656   -5.7163   -9.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9228   -5.7885  -11.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3895   -5.8483  -12.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035   -3.8894   -8.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4761   -3.4744   -7.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -4.5736   -1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -5.8996   -0.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0037   -2.4183    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -4.1694    3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -4.4293    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -2.6828    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -2.3807    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -4.1140    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -3.5376   -3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -3.3385   -4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -5.3642   -5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -5.5251   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -6.5216   -6.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   -7.2399   -8.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.7034   -9.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4222   -5.0332   -9.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9860   -3.1349   -8.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   -2.4134   -7.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -6.4589   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -5.8858   -0.5563 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 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  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
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

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2023-09-23, 1879👍, 0💬