Molecule FYI-1005308

A

Molecule Summary:

ID: FYI-1005308
Names:
InChIKey: UOVGEOHABVDWSQ-SOFGYWHQSA-N
SMILES: COc1cc(OCCNC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005308 Edit

Molecule Structure InChIKey: UOVGEOHABVDWSQ-SOFGYWHQSA-N

Molecule Structure SMILES String: COc1cc(OCCNC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005308
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005308-3D
FYIcenter.com

 53 53  0  0  0  0  0  0  0  0999 V2000
    2.2700   11.8041    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   11.5780    2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   10.4259    2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    9.4680    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    8.3044    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    7.3012    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    7.5995    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    6.5100   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    6.6752    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    7.8849   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    8.9543   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    7.8273   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    7.8987    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    8.0020    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401    8.0671    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382    8.1318    3.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980    7.1986    3.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1061    7.2515    3.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    6.0259    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    7.3335    5.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    8.1121    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    9.0629    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   10.2092    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   11.1378    2.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   12.7421    3.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   11.0086    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   11.9148    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    9.6353    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    8.5390    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    7.6912    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    5.5301    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    6.4651   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    5.8358    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    6.9160   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    8.6757   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    8.7666    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    7.0117    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234    7.1383    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    8.8977    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    8.9575    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    7.1962    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3100    8.9942    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    6.3421    4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    8.1459    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3956    5.0968    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3687    5.9707    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7914    6.0697    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2747    6.4527    5.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6736    7.4008    5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1722    8.2199    5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    7.2209    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    8.8955    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   10.8497    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  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 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 531👍, 0💬