Molecule FYI-1004515

A

Molecule Summary:

ID: FYI-1004515
Names:
InChIKey: SITLCYUFBGMNPH-UHFFFAOYSA-N
SMILES: NCC4=NC3C=C(NC(=O)c1cc(F)cc2[nH]ccc12)C=CC3N4

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004515 Edit

Molecule Structure InChIKey: SITLCYUFBGMNPH-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4=NC3C=C(NC(=O)c1cc(F)cc2[nH]ccc12)C=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004515
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.2705    9.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    9.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    7.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    7.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    6.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 F   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  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
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 23  3  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004515-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    3.5785   -1.7286    0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6740    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.2237    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.5692    2.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.8060    2.8924 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3533    2.6748    4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    3.8246    3.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    4.9379    4.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    6.2465    4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    6.6357    3.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    7.2790    5.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    8.5579    4.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    9.5562    5.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   10.7717    4.5568 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    9.3390    6.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    8.0658    6.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    7.5810    7.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    6.2843    8.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    5.9299    7.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    7.0293    6.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    3.9084    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    2.8390    2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    1.5199    2.4494 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5627    0.8078    1.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -2.2601   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -2.3826    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.0815    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.0353   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    2.4709    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    2.5289    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    4.8067    5.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    8.7773    3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   10.1399    6.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    8.1186    8.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    5.7354    8.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    4.9692    7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    4.8614    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    2.9347    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    0.8743    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.1987    0.8017 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
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
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 19 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2664👍, 0💬