Molecule FYI-1004128

A

Molecule Summary:

ID: FYI-1004128
Names:
InChIKey: LFAUHKWXBKLNBR-UHFFFAOYSA-N
SMILES: Cc3cc(C(=O)N2CCC(N1CCCCC1=O)CC2)cnc3NC(=O)CCC(=O)O

Received at FYIcenter.com on: 2023-08-15

Molecule ID: FYI-1004128 Edit

Molecule Structure InChIKey: LFAUHKWXBKLNBR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc(C(=O)N2CCC(N1CCCCC1=O)CC2)cnc3NC(=O)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004128
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  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  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004128-3D
FYIcenter.com

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.2965   -1.9067   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.4335   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.3622   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    1.7389   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    2.5348   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.9994    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    3.8114    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    4.4422    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    5.9641    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    6.5549    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    6.6401    0.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    6.2803    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    7.4637    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    8.1658    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    8.5360    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    7.3718    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    7.2332   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    5.8379   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    4.3298   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.2650   -2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    1.5298   -3.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    0.2063   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5183   -4.7963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.0570   -6.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.2454   -6.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -0.9064   -7.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.8922   -7.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.4603   -6.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -2.2849   -5.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -0.9893   -6.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -2.1622   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -2.2237   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -2.4810   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.0916   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    4.1050    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    4.0876    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    6.4117    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    6.2302    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    7.6039    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    5.5362    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    5.7955    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    7.1168    4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.1649    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    7.5072    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    9.0667    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    8.9389    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    9.3155    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    6.2038   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    6.0600   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    4.0638   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    3.8657   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    3.3128   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4953   -4.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5557   -7.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -1.9064   -6.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    0.1335   -8.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.5017   -8.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.3031   -7.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 3112👍, 0💬