Molecule FYI-1005811

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A

Molecule Summary:

ID: FYI-1005811
Names:
InChIKey: HAXPHMBUFRNMSV-UHFFFAOYSA-N
SMILES: CCc2cc1ncn(C)cc1c3=CC=C(O)Cc23

Received at FYIcenter.com on: 2023-11-16

Molecule ID: FYI-1005811 Edit

Molecule Structure InChIKey: HAXPHMBUFRNMSV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc2cc1ncn(C)cc1c3=CC=C(O)Cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005811
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 14  8  2  0  0  0  0
 15 18  1  0  0  0  0
 15  5  2  0  0  0  0
 16 18  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005811-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.9518    0.9996   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    1.5537   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    3.0044    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    3.1859    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    4.3825   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    4.4067   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.5712   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    6.7843   -0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    7.9590    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    6.7835    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    5.6302    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    5.4695    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    6.4973   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    6.3206   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    5.0924   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    4.8702   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    3.8510   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    4.0727    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.0416   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    1.0250   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    1.5643   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.9434    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.4214    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    2.3017   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    5.6409   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    7.6632    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    8.5701    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    8.5624   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    7.7740    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    7.5329   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    7.2069   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    5.7230   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    3.2371   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    3.2953    0.8441 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  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
$$$$

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2023-11-23, 2528👍, 0💬