Molecule FYI-1003513

A

Molecule Summary:

ID: FYI-1003513
Names:
InChIKey: HDUKLHMXFHRHQF-RDTXWAMCSA-N
SMILES: COC(=O)[C@@H]3Cc1c([nH]c2ccc(O)cc12)[C@@H]3c5ccc4OCOc4c5

Received at FYIcenter.com on: 2023-06-25

Molecule ID: FYI-1003513 Edit

Molecule Structure InChIKey: HDUKLHMXFHRHQF-RDTXWAMCSA-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-1003513
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  1  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-1003513-3D
FYIcenter.com

 43 47  0  0  1  0  0  0  0  0999 V2000
    4.9556   -4.7104   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -3.3634   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -2.4290   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -2.6811   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -1.0507   -0.6418 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0399    0.0954   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    1.2498   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.8371    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.9063    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.0331    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    4.3688    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    5.3090   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    4.9204   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    5.8302   -2.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791    3.5992   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.6338   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.6390    0.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7491   -1.1799    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.9194    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655   -2.4163    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905   -2.0850    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -2.3265    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1568   -1.3097    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   -0.9823   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -1.3339    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246   -0.9114    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -5.3646    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -4.8371   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -4.9943   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -1.0319   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.2588   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -0.1242   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    1.8940    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.6615    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    6.3441    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    6.6972   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    3.3179   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.9091    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -2.0840    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -2.9714    3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220   -1.6275    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166   -0.4065    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140   -0.3128   -0.7706 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
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5  3  1  0  0  0  0
  5 30  1  1  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  1  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, 1621👍, 0💬