Molecule FYI-1005593

A

Molecule Summary:

ID: FYI-1005593
Names:
InChIKey: JGUIXCLEAYROQD-UHFFFAOYSA-N
SMILES: Cn4cc(CN(CCO)Cc2ccc(C(=O)NCc1ccccc1N)cc2)c3ccccc34

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005593 Edit

Molecule Structure InChIKey: JGUIXCLEAYROQD-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn4cc(CN(CCO)Cc2ccc(C(=O)NCc1ccccc1N)cc2)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005593
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    4.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    3.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2516    4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071    3.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974    4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5870    0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4174    2.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9690    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1561    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0181    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3924    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1070    3.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4415    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005593-3D
FYIcenter.com

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.9746    1.3937    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.4776    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.8172    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.4766   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -2.9562   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -3.6988    0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -3.3071    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -3.9660    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -3.4619    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -5.1504   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -5.7011   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -5.5821    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -6.1621    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.8617   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -7.5244   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067   -8.5076   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056   -6.9484    0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -7.4543    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604   -6.3425    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618   -6.1172   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586   -5.0569    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519   -4.1918    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765   -4.4153    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -5.5242    2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994   -5.6527    3.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -6.9816   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -6.4013   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.4668   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.4732   -2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.7153   -3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.9067   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.9397   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.7482   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.8466    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.8171    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    2.1751    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.2065    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -3.2427   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -3.1976   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -3.5021   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -2.2267    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -3.7821    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -5.0456    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -2.5761    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -5.4058   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -5.7153    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -5.0447    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -6.0807    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -6.1037    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -7.9839   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305   -8.1905    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355   -6.7610   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220   -4.8928   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201   -3.3391    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7946   -3.7141    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535   -5.2245    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7169   -6.6203    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -7.5326   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -6.5124   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.3952   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.7088   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    2.8178   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.8715   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3 37  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 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  2  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 2597👍, 0💬