Molecule FYI-1003983

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A

Molecule Summary:

ID: FYI-1003983
Names:
InChIKey: CBGAQPVWTNJVPC-UHFFFAOYSA-N
SMILES: Cc3ccc2cc(c1nnc(S)o1)ccc2n3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003983 Edit

Molecule Structure InChIKey: CBGAQPVWTNJVPC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc2cc(c1nnc(S)o1)ccc2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003983
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003983-3D
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.3502   -0.7090    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.1269    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.2463    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7283    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    0.8320    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.2682    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.3451    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.7475   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0009   -0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    0.8675   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.0827   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    3.5171   -0.1119 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    2.0880   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.0180    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.4451    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -0.5444    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -1.0120    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    0.0682    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -1.3261    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.3339   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    1.9355    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    2.8025    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    2.3358    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    2.8849   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.7676   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -2.5100    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2689👍, 0💬