Molecule FYI-1004005

A

Molecule Summary:

ID: FYI-1004005
Names:
InChIKey: XRAUQSCFRKZHIZ-UHFFFAOYSA-N
SMILES: C=Cc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1004005 Edit

Molecule Structure InChIKey: XRAUQSCFRKZHIZ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=Cc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004005
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.5341   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  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
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004005-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.5914   -0.0682   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.0452    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.5859    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.2092    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.6996    3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.5720    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    2.0763    4.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.7834    6.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.5626    7.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    2.8572    7.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    3.0504    8.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    1.8602    9.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    1.5286   10.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.5764   11.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741    2.3319   11.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5311    1.0525   12.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959    0.8848   13.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   -0.3740   13.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -1.4355   13.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -1.2879   12.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800   -0.0287   11.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.2291   10.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.8598    8.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.9258    2.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.4335    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -0.4719   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.2435   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.2640    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    1.3247    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    2.1824    4.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    2.9665    5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    2.3924    4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    3.6044   10.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    3.1596   12.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -0.5011   14.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330   -2.4425   13.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -0.6181   10.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.7897    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.0783    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  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
 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
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1613👍, 0💬