Molecule FYI-1006706

A

Molecule Summary:

ID: FYI-1006706
Names:
InChIKey: ITHZLSDUNFKIHB-VQHVLOKHSA-N
SMILES: CCC/C=C/C(O)C(COP(=O)(O)O)NC(=O)CCCCC

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006706 Edit

Molecule Structure InChIKey: ITHZLSDUNFKIHB-VQHVLOKHSA-N

Molecule Structure SMILES String: CCC/C=C/C(O)C(COP(=O)(O)O)NC(=O)CCCCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006706
FYIcenter.com

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006706-3D
FYIcenter.com

 50 49  0  0  1  0  0  0  0  0999 V2000
    0.8069   -2.0181   -2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.8892   -2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.6500   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.5658   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -2.4226   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752   -2.4505   -0.7182 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1774   -2.1617    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -3.8199   -1.2277 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6643   -4.1252   -2.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341   -5.3808   -3.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -5.6699   -4.6993 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664   -5.8430   -5.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -7.1031   -4.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -5.9591   -6.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -3.8618   -1.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499   -4.8006   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901   -5.6223    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -4.7934   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451   -6.1502   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7473   -6.5031   -2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -7.8590   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6370   -8.1852   -4.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -2.1796   -3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.1106   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.8654   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.0629   -3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -2.8041   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.4654   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.7204   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.7794   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -3.1912   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413   -1.6571   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   -2.8468    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476   -4.6109   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -3.3444   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -4.1709   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415   -7.5939   -3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -5.3203   -6.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893   -3.1694   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3054   -4.5765    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622   -4.0049   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -6.9360   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380   -6.1307   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046   -5.7235   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -6.5340   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   -8.6443   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318   -7.8548   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5442   -8.2277   -4.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -9.1549   -4.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   -7.4268   -5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 791👍, 0💬