Molecule FYI-1002925

A

Molecule Summary:

ID: FYI-1002925
Names:
InChIKey: IFIKVIHQKSQDSC-UHFFFAOYSA-N
SMILES: O=c3[nH]ncc(n2cc(c1ccccc1CO)nn2)c3Cl

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002925 Edit

Molecule Structure InChIKey: IFIKVIHQKSQDSC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3[nH]ncc(n2cc(c1ccccc1CO)nn2)c3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002925
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7846    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    4.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.7703    0.0000 Cl  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
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  1  1  0  0  0  0
 20 16  2  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002925-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.2067    1.9994    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.9555    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.9456   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.1462   -0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.2713   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.4965    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -2.8138    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -3.3630    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -4.6774    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -5.6498    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -5.1845    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -6.0493    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -7.4001    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -7.8885    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -7.0327    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -7.6563    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -7.6012   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -4.9343   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -3.8364   -0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.3724    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.2946    0.7951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.8370   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -2.1687   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -2.8046    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -4.1329    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -5.6650    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -8.0781    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -8.9553    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -7.1809    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -8.7160    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -6.6856   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-05-09, 468👍, 0💬