Molecule FYI-1003458

A

Molecule Summary:

ID: FYI-1003458
Names:
InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N
SMILES: CCCC(C(=O)O)c2c(C)nc1ccc(Cl)cc1c2c3ccccc3

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003458 Edit

Molecule Structure InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCC(C(=O)O)c2c(C)nc1ccc(Cl)cc1c2c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003458
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    7.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    7.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    7.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    8.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    6.6731    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  6  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
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22  6  1  0  0  0  0
 23  4  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003458-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
   -5.5252   -0.9731   -0.2897 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    0.9202    2.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.0363    1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.6738   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.3231    0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153    0.8058    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.7257   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.0695   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.1565   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    0.4244   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -0.1941   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.8221   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.4987    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.8032    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    3.1566   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -0.4354   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.1778   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.3121   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.2304   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.1359    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.0819   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    1.4575   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.5991   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -3.5047    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -4.2362    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.7660    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    1.7394   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    0.6914   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.1572   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.2323   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    3.2416   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    4.1487    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    3.0260    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.5156   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -0.4976   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    1.2004   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    0.1049   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    3.3859   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.7486   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -1.5801    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    1.8844   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -4.1687   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -4.0009    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.2173    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -5.3018    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 2488👍, 0💬