Molecule FYI-1009776

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A

Molecule Summary:

ID: FYI-1009776
Names:
InChIKey: LGQBPJMHCYZITD-UHFFFAOYSA-N
SMILES: CCC2=c1c(CCNC(C)=O)c[nH]c1=CCC2O

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009776 Edit

Molecule Structure InChIKey: LGQBPJMHCYZITD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC2=c1c(CCNC(C)=O)c[nH]c1=CCC2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009776
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.7676    5.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    3.8821    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  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
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009776-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    0.7538    0.5891    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.3607    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.1582    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.0262    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.4498    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -3.0729    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -4.6253    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -5.3451   -0.8333 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -5.4927   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -6.5402   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -4.8412   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -3.1534    2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -2.3568    3.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -1.0414    3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.0322    4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.4029    3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    1.4717    2.2359 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2794    2.1242    1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.5806   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.5600    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.1877    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    1.2330   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -0.4825   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -2.7063   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -2.7697    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -5.0253    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -4.9238    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -6.0985   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -7.1891   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -6.0493   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -7.1693   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -4.2235    2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -2.6838    4.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.0738    5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    2.0454    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    1.7975    4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    2.1357    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    1.4655    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2024-05-29, 1476👍, 0💬