Molecule FYI-1008250

Home > Molecule

A

Molecule Summary:

ID: FYI-1008250
Names:
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
SMILES: Cn2c(=O)c1c(ncn1CC(O)CO)n(C)c2=O

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008250 Edit

Molecule Structure InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn2c(=O)c1c(ncn1CC(O)CO)n(C)c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008250
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.3717    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    4.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    3.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    3.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2834    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  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  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 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008250-3D
FYIcenter.com

 32 33  0     1  0  0  0  0  0999 V2000
   -3.3179    1.1089   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.1267    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311   -1.0015   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.7497   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.7864    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.8879   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.4614    0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.3868    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.1499    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    0.1844    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.1517    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.1204   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5827   -1.2416    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    2.1316    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.4545   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.7650    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.9835   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -2.8501   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.7127    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    0.9006    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.7592   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.8733    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.0988    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7182    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.6186   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    2.6323    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    2.5537   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -3.5601    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -2.9789    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -3.0575   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.8994   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -1.4107   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 882👍, 0💬