Molecule FYI-1005018

A

Molecule Summary:

ID: FYI-1005018
Names:
InChIKey: VUKBLCKVZVNKDS-UHFFFAOYSA-N
SMILES: CCC(CO)(CO)COC(=O)c1ccccc1C(=O)c2ccccc2

Received at FYIcenter.com on: 2023-10-09

Molecule ID: FYI-1005018 Edit

Molecule Structure InChIKey: VUKBLCKVZVNKDS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CO)(CO)COC(=O)c1ccccc1C(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005018
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452    4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  4  5  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  9  2  0  0  0  0
  8 10  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005018-3D
FYIcenter.com

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.7964   -1.0605    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.6009    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.7654    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    1.9189    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    2.1430    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355    1.1045    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    1.1164    2.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.6110   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    1.7900   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    2.0256   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.4292   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.9678   -3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    2.8371   -3.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    3.5038   -4.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    4.3128   -5.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    4.4858   -5.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    3.8661   -3.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    4.2032   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    3.4039   -2.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    5.5092   -3.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    6.7216   -3.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    7.9004   -4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    7.8766   -4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    6.6790   -4.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    5.4996   -4.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -2.0540    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.1410   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -0.3859    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.3762    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.5816    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.7336    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    2.8609    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    1.3163    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.0945    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    0.3624    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.8647    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    0.3839   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -0.2300   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740    2.1646   -3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087    3.3616   -5.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    4.8054   -6.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    5.1112   -5.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    6.7708   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    8.8436   -4.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    8.7990   -4.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    6.6591   -4.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    4.5679   -3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 1154👍, 0💬