Molecule FYI-1005930

A

Molecule Summary:

ID: FYI-1005930
Names:
InChIKey: SSULEEKUKDZLIH-RKTLMOGLSA-N
SMILES: COc3cc(C=Nn1c(S)nnc1/C=C/c2ccccc2)ccc3O

Received at FYIcenter.com on: 2023-11-21

Molecule ID: FYI-1005930 Edit

Molecule Structure InChIKey: SSULEEKUKDZLIH-RKTLMOGLSA-N

Molecule Structure SMILES String: COc3cc(C=Nn1c(S)nnc1/C=C/c2ccccc2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005930
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6702    8.6778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    6.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8369    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    3.6756    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
  7  6  2  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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  3  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005930-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8867   -0.0901    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -0.1032    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.1062   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    2.3482    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    3.5245   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    4.8523   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    4.9887    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    6.2892    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    7.3817   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    7.3920   -2.0367 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    8.4235   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    8.0294    0.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    6.7526    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    5.9108    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    6.3902    2.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    5.6514    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    4.6614    4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    4.0272    5.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    4.3798    5.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    5.3718    4.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    6.0079    3.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    3.4647   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.2277   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.0602   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.1549   -0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.1255    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.3265   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4524    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.4259    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    5.7105   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    6.0741   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    4.8900    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    7.4116    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    4.3822    4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    3.2616    5.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    3.8912    6.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    5.6585    5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    6.7875    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    4.3694   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    2.1887   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.0247   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  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  3  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
  9 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 404👍, 0💬