Molecule FYI-1003761

A

Molecule Summary:

ID: FYI-1003761
Names:
InChIKey: SQVXSTKOSZJPCQ-NBVRZTHBSA-N
SMILES: Cc3ccc(NN=c2c(C)nn(C(=O)c1ccco1)c2=O)c(N(=O)=O)c3

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003761 Edit

Molecule Structure InChIKey: SQVXSTKOSZJPCQ-NBVRZTHBSA-N

Molecule Structure SMILES String: Cc3ccc(NN=c2c(C)nn(C(=O)c1ccco1)c2=O)c(N(=O)=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003761
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.7056    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    5.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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
    2.4249    4.2000    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
    1.2124    2.1000    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
    2.4249    1.4000    0.0000 C   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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    2.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8215    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  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
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003761-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.0085   -3.6564    4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -2.6990    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.3795    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.4837    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -0.8699    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.0910   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    1.2764   -0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    2.1475   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    3.5023   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.9491   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    4.2143   -1.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    3.4169   -2.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    3.9572   -3.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    3.2474   -4.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    5.4053   -3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    6.1884   -4.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    7.5369   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    7.5046   -3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    6.2272   -2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.1070   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.1046   -2.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -2.2229    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -2.7523   -0.6591 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8836   -3.1251    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9919   -4.0649    4.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8076   -1.0243    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.5449    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.2776   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    3.1823    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    4.1901   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    4.8521    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5942   -4.1627    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  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 26  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  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

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2023-08-03, 3532👍, 0💬