Molecule FYI-1003504

A

Molecule Summary:

ID: FYI-1003504
Names:
InChIKey: HDUKLHMXFHRHQF-KBXCAEBGSA-N
SMILES: COC(=O)[C@H]3Cc1c([nH]c2ccc(O)cc12)[C@@H]3c5ccc4OCOc4c5

Received at FYIcenter.com on: 2023-06-23

Molecule ID: FYI-1003504 Edit

Molecule Structure InChIKey: HDUKLHMXFHRHQF-KBXCAEBGSA-N

Molecule Structure SMILES String: COC(=O)[C@H]3Cc1c([nH]c2ccc(O)cc12)[C@@H]3c5ccc4OCOc4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003504
FYIcenter.com

 26 30  0  0  1  0  0  0  0  0999 V2000
   10.7667    5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    5.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    2.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    4.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7324    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7876    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  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
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  1  1  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003504-3D
FYIcenter.com

 43 47  0  0  1  0  0  0  0  0999 V2000
    1.0640    0.4205    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.4898    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.5942    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.4923    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.4869    1.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0147   -0.3640    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -1.7787    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -2.5576    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -3.8460    2.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -3.8961    3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -4.9837    4.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -4.7351    5.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -3.4443    6.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -3.1876    7.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -2.3646    5.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -2.5908    4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -1.8211    0.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6092   -1.5594   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -1.3496   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -1.1500   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298   -1.2105   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043   -1.1578   -1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -1.6446   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470   -1.5074    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9983   -1.4035   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -1.5416    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3330    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.4357    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.3629    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.3919    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.0877    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418    0.2144    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -4.6346    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -5.9873    3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -5.5688    6.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -4.0183    8.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -1.3678    5.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -2.3747   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -1.3730   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -1.0056   -3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646   -1.1129   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   -2.7119   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -1.6912    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  6  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  6  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 401👍, 0💬