Molecule FYI-1004004

A

Molecule Summary:

ID: FYI-1004004
Names:
InChIKey: ADUJRFFLIZTWKF-UHFFFAOYSA-N
SMILES: Brc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1004004 Edit

Molecule Structure InChIKey: ADUJRFFLIZTWKF-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004004
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.3217   10.7319    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   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    3.8368    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
   10.1091    8.6319    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  1  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
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  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 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004004-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.4430   -0.0833   -1.3725 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.1571   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    0.2321    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.1793    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.2551   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.3236   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -1.9512    0.0095 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606   -1.7856    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285   -0.6614    0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738   -1.0040    0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -2.3142    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783   -3.2241    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0189   -4.5930   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291   -5.4428   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4146   -4.9623    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4561   -5.8154    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6812   -5.2834    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8635   -3.9411    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294   -3.0717    0.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -3.5812    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807   -2.7437    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913   -2.8760    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.6526   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.6011   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5734    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.4803    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    0.4639    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.1235   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -5.0211   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   -6.5036   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164   -5.9723    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8512   -3.5232    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464   -1.6858    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.0086   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.9110   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  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 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1261👍, 0💬