Molecule FYI-1004006

A

Molecule Summary:

ID: FYI-1004006
Names:
InChIKey: JVHLTOBMBHHIHN-UHFFFAOYSA-N
SMILES: O=N(=O)c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1004006 Edit

Molecule Structure InChIKey: JVHLTOBMBHHIHN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004006
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   11.3217   12.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7319    0.0000 N   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
   12.5341   10.0319    0.0000 O   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
 26  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004006-3D
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.2124    0.2934    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.4006    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.2369   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    1.3505    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    2.0937    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    2.9980    3.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    3.1730    2.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    4.1365    3.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    3.2943    5.5069 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    4.5655    6.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    5.8465    6.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    6.5009    7.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    5.5760    7.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717    5.7563    8.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    7.0453    9.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657    7.2839    9.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6356    6.2642   10.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    6.5607   11.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    5.5451   12.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    4.2709   12.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    3.9512   11.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    4.9531   10.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    4.7243    9.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    4.3142    7.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    2.4165    2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.5107    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.9829    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.5662    3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.9782    4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    4.5538    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    7.8852    8.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    8.2886   10.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347    5.7923   12.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0808    3.4665   12.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    3.7088    9.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    2.5231    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.9395    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  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
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1566👍, 0💬