Molecule FYI-1011787

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A

Molecule Summary:

ID: FYI-1011787
Names:
InChIKey: SCXZNUUSXDABBI-UHFFFAOYSA-N
SMILES: COc1c(CCN)ccnc1C2=CCNCC2

Received at FYIcenter.com on: 2024-08-11

Molecule ID: FYI-1011787 Edit

Molecule Structure InChIKey: SCXZNUUSXDABBI-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1c(CCN)ccnc1C2=CCNCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011787
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   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  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
  8  7  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011787-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.1654    0.3556    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.4513    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    0.2899   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    1.1732   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    2.1837   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    3.5511   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    4.2342   -2.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.1116   -3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    0.1607   -3.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -0.7447   -2.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.7025   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -1.7931   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -2.4932    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -3.4606    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -3.9404    1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -2.8225    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -2.0665   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.2812    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.2041    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.4541    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    1.7662   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.3250   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4481   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    4.1902   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    3.7126   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    5.1475   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.7983   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.0963   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -2.3132    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -4.3202    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -2.9648    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -4.5684    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -3.2107    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -2.1339    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568   -2.6604   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.1290   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1581👍, 0💬