Molecule FYI-1005415

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A

Molecule Summary:

ID: FYI-1005415
Names:
InChIKey: ASUTZQLVASHGKV-UHFFFAOYSA-N
SMILES: COc2ccc3CN(C)CCC14C=CC(O)CC1Oc2c34

Received at FYIcenter.com on: 2023-10-28

Molecule ID: FYI-1005415 Edit

Molecule Structure InChIKey: ASUTZQLVASHGKV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc3CN(C)CCC14C=CC(O)CC1Oc2c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005415
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.4220    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2003    3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    5.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    5.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    6.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3341    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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  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
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 10  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005415-3D
FYIcenter.com

 42 45  0     1  0  0  0  0  0999 V2000
   -1.7798   -0.1547   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -2.2465    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    2.5520   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2370   -0.2373 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4261   -1.0333   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8350   -1.2079   -1.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3130    0.4450   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -1.4462   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -2.5749   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7725    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.8596   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -1.1881   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.3498    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -2.9346    0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6401    0.9258    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -2.5987    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    2.1685   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    2.6887    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    3.0922    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3471    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    2.4919    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -1.0654   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.9438   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.5212   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4372   -2.5800   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.6017    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.6986    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.6791   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -4.0084    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.8395    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.3271    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -3.0551    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    3.4371    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    4.1354    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -0.1242    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.3981    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -0.1191   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -2.5017    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    2.8278    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    3.1525    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    1.4644    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1818👍, 0💬