Molecule FYI-1005936

A

Molecule Summary:

ID: FYI-1005936
Names:
InChIKey: SSULEEKUKDZLIH-IPIBMVTLSA-N
SMILES: COc3cc(/C=N\\n1c(S)nnc1/C=C/c2ccccc2)ccc3O

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005936 Edit

Molecule Structure InChIKey: SSULEEKUKDZLIH-IPIBMVTLSA-N

Molecule Structure SMILES String: COc3cc(/C=N\n1c(S)nnc1/C=C/c2ccccc2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005936
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6666    6.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    5.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2282    5.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   10.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005936-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.7379    4.6139    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    3.4109    3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    3.1343    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    4.1115    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    3.7366    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    4.8249    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    4.9049   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    3.8985    0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    3.1300    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    3.4353    2.9060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    2.1925    1.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    2.4471   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.5422   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    4.2899   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    3.9704   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    4.6182   -3.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    5.1918   -4.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    5.7129   -5.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6833    5.0952   -5.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    4.5735   -4.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.3889    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.4102    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4280    0.8260    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0563   -0.0492    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 31  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
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 25 41  1  0  0  0  0
M  END
$$$$

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2023-11-25, 2122👍, 0💬