Molecule FYI-1009143

A

Molecule Summary:

ID: FYI-1009143
Names:
InChIKey: XBHWARZDNGYGOL-RQZCQDPDSA-N
SMILES: COc3cc(/C=N/n1c(S)nnc1c2ccccc2O)ccc3O

Received at FYIcenter.com on: 2024-05-02

Molecule ID: FYI-1009143 Edit

Molecule Structure InChIKey: XBHWARZDNGYGOL-RQZCQDPDSA-N

Molecule Structure SMILES String: COc3cc(/C=N/n1c(S)nnc1c2ccccc2O)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009143
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6851    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    7.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13  8  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009143-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9130   -0.1141    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.0973    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.1242    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.3514    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    3.5413    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    4.8459    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    4.9791    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    6.2723    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    7.4451   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    7.6218   -1.2889 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    8.4268   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    7.9280    0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    6.6503    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    5.8367    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    6.0706    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    5.4407    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    4.5560    2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    4.3063    3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    4.9520    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    4.7612    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.5211    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    2.2986    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.1142    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -0.0875   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -1.1583    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.3999   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    0.3147    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    2.4089    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    5.6879    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    6.3401   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    6.7853    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    5.6630    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    4.0801    3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    3.6315    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    4.1123    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    4.4396    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    2.2888    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.0612    0.0220 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
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2024-05-05, 218👍, 0💬