Molecule FYI-1008283

A

Molecule Summary:

ID: FYI-1008283
Names:
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-O
SMILES: Oc3ccc(C2C[NH2+]CCc1c(Cl)c(O)c(O)cc12)cc3

Received at FYIcenter.com on: 2024-04-27

Molecule ID: FYI-1008283 Edit

Molecule Structure InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-O

Molecule Structure SMILES String: Oc3ccc(C2C[NH2+]CCc1c(Cl)c(O)c(O)cc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008283
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    6.8190    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1558    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    5.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    3.5550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  6  1  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008283-3D
FYIcenter.com

 38 40  0     1  0  0  0  0  0999 V2000
   -3.2533    0.9748    2.3827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -2.3289   -1.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -1.1300    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.5598    1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    2.8028   -0.6136 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5406    0.3948   -1.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5584    1.8831   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.0394   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    2.9915    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    1.7379    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.6621    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.1323   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.9682   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    0.2594    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.3513   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5238   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.2665    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.7368    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.0431   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.7469    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -1.0922    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.1387   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    2.0840   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.1945   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    3.7282   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.5373   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    3.2973   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    3.8207    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.0523    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.3217    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.4646   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    1.3919   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.8113    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    0.5586   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -2.6334    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -2.4673   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.6070    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -0.9858    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1431👍, 0💬