Molecule FYI-1005152

A

Molecule Summary:

ID: FYI-1005152
Names:
InChIKey: XKISJTNPPYSOTB-UHFFFAOYSA-N
SMILES: Nc2c(F)c(N1CCNCC1)c(O)c3NCC(C(=O)O)C(=O)c23

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005152 Edit

Molecule Structure InChIKey: XKISJTNPPYSOTB-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2c(F)c(N1CCNCC1)c(O)c3NCC(C(=O)O)C(=O)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005152
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  6 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005152-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.1195   -0.1377    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.0023    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.1624    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -2.3481    0.1051 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -1.1298    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -2.2587    0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -3.5204   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -4.7374    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -4.8382    1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -3.5957    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -2.3324    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    0.1640    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    0.3277   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    1.3507    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    2.5792    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    3.7323   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    3.8143    0.4788 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4468    5.0942    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    6.1207   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    5.0769    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    2.5380    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    2.5501    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.2572    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.9946   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.7026    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.6852   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -3.4829   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -5.6562   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -4.7056    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -4.9030    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -3.6543    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -3.5153    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.3419    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -1.4640    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.5212   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    2.4877   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    3.6575   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    4.6262   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    3.8694    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    4.1783    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1376👍, 0💬