Molecule FYI-1002066

A

Molecule Summary:

ID: FYI-1002066
Names:
InChIKey: QXAXLSMKNHJDNM-UHFFFAOYSA-N
SMILES: CN(C)/C(N)=N/CCCC(NC(=O)OCC3c1ccccc1c2ccccc23)C(=O)O

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002066 Edit

Molecule Structure InChIKey: QXAXLSMKNHJDNM-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)/C(N)=N/CCCC(NC(=O)OCC3c1ccccc1c2ccccc23)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002066
FYIcenter.com

 59 61  0  0  0  0  0  0  0  0999 V2000
    7.8121    5.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    7.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    8.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618    8.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867    3.9868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116    3.9868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2992    1.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    7.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    7.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2992    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7240    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    7.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    7.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    8.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    3.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    4.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    8.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    0.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618    6.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    5.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619    2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    3.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    3.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743    2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    9.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4240    4.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9365    2.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240    2.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1116    5.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116    6.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    5.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3 28  1  0  0  0  0
  3 51  1  0  0  0  0
  4 28  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002066-3D
FYIcenter.com

 59 61  0     1  0  0  0  0  0999 V2000
   -1.7028   -0.8966   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -2.3990   -2.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -3.0600    1.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -4.6095    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.0990   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.3897    0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    2.0627    0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927    0.7200   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.5224   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.7777   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    0.0916   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    2.0330    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.9985    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.5427   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.6198   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.0008    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    3.1340    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119    0.8105    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    3.7291   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.1899    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    3.9832    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.2936    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -3.0551   -0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4632   -2.4338   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -1.2911   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.8531   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -0.6964   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -3.6803    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    1.0097   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.8280    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    2.3908    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    0.7996   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.1637   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.4314   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.4301   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -1.6928   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    3.3448    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.4951    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    4.4058   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003   -2.0394    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    4.8533    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.4612    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -3.8594   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -3.2160   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.0587   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.6528    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.5012    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.5597    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -0.3158   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.4812   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -3.4534    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    2.9359    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    2.3237    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    3.8376    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    2.8676    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    1.4878    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    3.0769    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -0.0188   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    1.2715   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3 28  1  0  0  0  0
  3 51  1  0  0  0  0
  4 28  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-25, 1817👍, 0💬