Molecule FYI-1009135

A

Molecule Summary:

ID: FYI-1009135
Names:
InChIKey: VESVAIHFMPWOJN-UHFFFAOYSA-N
SMILES: Oc4ccc3sc1ccccc1n(CCCN2CCN([S-])CC2)c3c4

Received at FYIcenter.com on: 2024-05-01

Molecule ID: FYI-1009135 Edit

Molecule Structure InChIKey: VESVAIHFMPWOJN-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc4ccc3sc1ccccc1n(CCCN2CCN([S-])CC2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009135
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 25  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009135-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.0743   -0.0734    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.0279    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.2687   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    1.3175   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.1421    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.4536    0.0277 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -1.1814   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -1.1776   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -2.3509   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774   -3.5323   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -3.5256    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -2.3738    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -2.3626    0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -3.5966    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -4.9990    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -6.1653   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -6.0117   -1.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -7.2880   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -8.2105   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -7.5288   -3.9553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -7.3421   -5.2162 S   0  5  0  0  0  0  0  0  0  0  0  0
    4.5250   -6.3922   -3.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -5.4319   -2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -1.1411    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.1453    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.7993   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.1896   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6072   -4.4845   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -4.5231    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -3.4951   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -3.5703    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9963   -4.9409   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -4.6150   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -2.0637    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
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 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1325👍, 0💬