Molecule FYI-1007776

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A

Molecule Summary:

ID: FYI-1007776
Names:
InChIKey: CGJNTIYZNYUGJQ-VGOFMYFVSA-N
SMILES: COc1cccc(/C=N/C(C(=O)O)C(C)C)c1O

Received at FYIcenter.com on: 2024-03-16

Molecule ID: FYI-1007776 Edit

Molecule Structure InChIKey: CGJNTIYZNYUGJQ-VGOFMYFVSA-N

Molecule Structure SMILES String: COc1cccc(/C=N/C(C(=O)O)C(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007776
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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  6  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  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-1007776-3D
FYIcenter.com

 35 35  0  0  1  0  0  0  0  0999 V2000
    1.0441    4.5636   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    4.5672   -0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    3.4398   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.2685   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.1702    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    1.2274    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    2.3911    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    2.4008    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    3.3839   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8617    3.2540   -0.2488 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3061    2.1189   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    1.4166   -1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.9661   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.5968   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.7589    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0231    4.5565   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    3.4956   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    4.6619   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    5.5450   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    4.4168    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    3.8118   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.1776   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.2653    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.3580    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    1.5208    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    3.0074    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403    2.6197   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    4.8215   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143    5.6158    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    5.8706    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731    6.7048   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4418    4.3633    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4218    5.5150   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934    3.7891   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.5575   -0.5807 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
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1173👍, 0💬