Molecule Editor

Molecule ID: FYI-1016141 Edit

Molecule Structure InChIKey: PMRXUDLOYBLMEL-JTQLQIEISA-N

Molecule Structure SMILES String: N[C@@H](CO[C+](=O)(OCCO)c1ccc(C(=O)O)cc1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016141
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  3  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
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0999    0.0000 O   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  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016141-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    3.1793    0.5810   -0.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.1787   -1.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6859   -1.4106   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -2.3754   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -3.2900   -1.7952 C   0  3  0  0  0  0  0  0  0  0  0  0
    1.7733   -2.9697   -2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.3288   -2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -2.9973   -3.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -4.1422   -4.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.2803   -4.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -4.6668   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -5.5678   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -6.7846   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -7.1261    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -8.3533    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -8.4190    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -9.3977    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -6.2454   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -5.0365   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    0.7781   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.4521   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0658   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.1017   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    0.8556   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.4603   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.8616   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.1060    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -2.8035   -4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -2.0657   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -3.8361   -5.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -4.4652   -4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -5.0077   -4.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -5.3198   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -7.4215    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -9.2915   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -6.4923   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -4.3673   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.0588   -1.6630 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
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  6  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$