Molecule FYI-1004895

A

Molecule Summary:

ID: FYI-1004895
Names:
InChIKey: MBYANZQPKJSMCU-UHFFFAOYSA-N
SMILES: Cn1nnnc1S(=O)(=O)CCN4CCc3c(O)cc(OCc2ccccc2)cc34

Received at FYIcenter.com on: 2023-09-27

Molecule ID: FYI-1004895 Edit

Molecule Structure InChIKey: MBYANZQPKJSMCU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nnnc1S(=O)(=O)CCN4CCc3c(O)cc(OCc2ccccc2)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004895
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2734    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    8.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3833    9.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   10.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   10.2483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   11.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   11.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   10.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    9.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   10.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    9.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    8.1560    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  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 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 29 28  2  0  0  0  0
 29 15  1  0  0  0  0
 29 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004895-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9255   -3.1522    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.7834   -0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.0936   -1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.8966   -1.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.4607   -0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.0237   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.9295    1.3246 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -5.2954    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -3.2001    2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -3.8348    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -4.4718    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -4.4315    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -5.6174    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -5.1399    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992   -3.6527    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -2.6671   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -2.9569   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8020   -1.3205   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -0.9837   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.2810    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    1.3229   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    2.5815   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    3.2936   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    4.4628   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    4.9306   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    4.2283    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    3.0645    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -1.9892    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -3.3207    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -2.5824   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -4.2196    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.9142    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -2.7787    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -4.3428    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -5.5171    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -3.9942   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -6.3087    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -6.1503   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663   -5.4577    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -5.5223   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176   -3.9186    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5780   -0.5637   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095    1.5130   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651    1.0518   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.9416   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    5.0084   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    5.8379   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    4.5834    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    2.5218    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.6916    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1511👍, 0💬