Molecule FYI-1013668

A

Molecule Summary:

ID: FYI-1013668
Names:
InChIKey: HJGBQPYSOTVCME-UHFFFAOYSA-N
SMILES: Cc1cccnc1c3cc(S(C)(=O)=O)nc4c(C2CCCCC2)cnn34

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013668 Edit

Molecule Structure InChIKey: HJGBQPYSOTVCME-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cccnc1c3cc(S(C)(=O)=O)nc4c(C2CCCCC2)cnn34

Download SDF Download SVG Structure in 2D SDF:

FYI-1013668
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   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
    3.6373    4.9000    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
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   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
    7.1026    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4721    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7782    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 16  8  1  0  0  0  0
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 23 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013668-3D
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.8137   -1.9971    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -0.9297    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.3787    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    1.3797   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.0392   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.2113   -0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.1816    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -2.5043    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -2.8257    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -4.1362    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -4.4914    2.2628 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -4.6202    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613   -3.3078    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -5.7886    2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -5.0135    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -4.6661   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3526   -6.7090   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -7.7957   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -9.1767   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -9.1733   -2.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -8.1373   -3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -6.7432   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -4.4444   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -3.2936   -2.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -3.4181   -0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8670   -2.1819    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4489   -6.4091   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  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  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
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 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 26  1  0  0  0  0
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 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1046👍, 0💬