Molecule FYI-1006939

A

Molecule Summary:

ID: FYI-1006939
Names:
InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: O=c3c(OC1OC(CO)C(O)C(O)C1O)c(c2ccc(O)cc2)oc4cc(O)cc(O)c34

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006939 Edit

Molecule Structure InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N

Molecule Structure SMILES String: O=c3c(OC1OC(CO)C(O)C(O)C1O)c(c2ccc(O)cc2)oc4cc(O)cc(O)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006939
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
    3.3331    4.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    7.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    8.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    6.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    8.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   11.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   10.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    7.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    7.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    6.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    6.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178    5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    8.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178    8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    8.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    4.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178   10.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8418   10.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4810   11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3922    3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    8.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    8.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    6.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    4.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  1  0  0  0
 13 15  1  0  0  0  0
 13 34  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  1  0  0  0
 16 18  1  0  0  0  0
 16 37  1  1  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006939-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
    1.1523    1.8936    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.0082   -1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.0928   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    3.5288    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -0.4180   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    3.4190    1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.6153    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.8797   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.6715   -1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -0.3334    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -5.5296    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    1.6755   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3108    2.9265    0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0859    0.8610   -1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9432    2.5738    0.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208    0.6462   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1743    3.8200    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.2163   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -1.3443   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.8328   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    0.5449   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.6699    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -2.4411    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    1.4707   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.9675    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.4543    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.4665   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    1.1710   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -0.0456    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -3.4922    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -4.5044   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -4.5173    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.0620    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    3.6506   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.3556   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.9235    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.0042    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    4.4855    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    4.3798    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.6255   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    4.4304    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.9226   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.9195    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.9167    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -1.6688    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -3.4702   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    1.8861   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -3.4916    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -5.3000   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    2.7745   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -1.2139    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -5.3783    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 50  1  0  0  0  0
 10 29  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 1292👍, 0💬