Molecule FYI-1002798

A

Molecule Summary:

ID: FYI-1002798
Names:
InChIKey: ANPVSNFRGRWSIS-UHFFFAOYSA-P
SMILES: C[OH+]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[NH2+]C2CCCCC2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002798 Edit

Molecule Structure InChIKey: ANPVSNFRGRWSIS-UHFFFAOYSA-P

Molecule Structure SMILES String: C[OH+]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[NH2+]C2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002798
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.9000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    4.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  2  1  1  0  0  0  0
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  4  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
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 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
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  1 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002798-3D
FYIcenter.com

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.5783    1.2952   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.7050   -0.4766 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2447    0.4526    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.3206    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    0.2955    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.9793    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    0.8736    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.6713   -1.1781 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.4046   -1.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    2.1087   -2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    2.5659   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    0.1645    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -0.0222    1.3060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -0.4433    2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.4184    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.0708    3.1724 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.3073    3.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -3.4694    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -4.7891    3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -5.1114    4.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.9900    5.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -2.6285    5.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    1.8193   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6088   -1.2979    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -2.0362    4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -3.2599    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6901   -4.7385    3.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -5.6019    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -6.0487    5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -5.2696    4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -3.9436    6.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6012   -1.8570    5.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.5904    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

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2023-04-26, 2340👍, 0💬