Molecule FYI-1006759

A

Molecule Summary:

ID: FYI-1006759
Names:
InChIKey: KDAJSQJISXIJTN-UHFFFAOYSA-N
SMILES: CCCCC4C(=O)N(CC1CCNCC1)CC5N(C(=O)CCc2c[nH]c3ccccc23)CCC(=O)N45

Received at FYIcenter.com on: 2024-01-14

Molecule ID: FYI-1006759 Edit

Molecule Structure InChIKey: KDAJSQJISXIJTN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCC4C(=O)N(CC1CCNCC1)CC5N(C(=O)CCc2c[nH]c3ccccc23)CCC(=O)N45

Download SDF Download SVG Structure in 2D SDF:

FYI-1006759
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
   13.1277    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    6.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   10.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.0552    0.0000 N   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 36  5  1  0  0  0  0
 36 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006759-3D
FYIcenter.com

 75 79  0     1  0  0  0  0  0999 V2000
    3.7289    2.2626   -1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -2.1329    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.1519    3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.7510    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    1.9481    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -1.2070    2.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    4.7798   -1.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.7101    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.3746    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5706    0.0209   -0.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8655    1.0882    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    3.5844    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    3.3594    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.5159   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.5772   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -1.7502    2.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    3.0200   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    5.0748    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.7924    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.5744    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    3.3409   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    5.3155    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.8703   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.4707    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.8950    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -2.4481   -3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.2662    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.7204   -4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.7050    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -1.4231    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    0.6036    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -0.5123   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -2.7649   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -0.8778   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -3.1447   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -2.2141   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.4655    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   -0.0220   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.4272    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    1.2103    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    3.0815    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    3.9393   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    3.7142    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.7601   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.1314   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -2.3663    3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.9095    3.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.9318   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    3.4377   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    5.4514    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    5.6497   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -3.4402    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -2.9436    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    2.9818   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    2.8064   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    4.8713    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    6.3934    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -1.6893   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.6254   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.9478   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.2966    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.1934    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -2.6656   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.7120   -4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -0.8963    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.3573    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -4.4910   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -3.5288   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -4.1162   -4.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    1.4693    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    1.5626   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -3.5040    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -0.1540   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -4.1781   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639   -2.5309   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 24  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 60  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 71  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  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
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 70  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 72  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  2  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1491👍, 0💬