Molecule FYI-1002982

A

Molecule Summary:

ID: FYI-1002982
Names:
InChIKey: GVDFGBHDNQFTDE-ZHDDOTHNSA-N
SMILES: COc3cc2CN1C[C@@H](C(C)C)[C@H](O)CC1c2cc3OC

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002982 Edit

Molecule Structure InChIKey: GVDFGBHDNQFTDE-ZHDDOTHNSA-N

Molecule Structure SMILES String: COc3cc2CN1C[C@@H](C(C)C)[C@H](O)CC1c2cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002982
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    9.7512    7.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    7.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    4.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    7.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    9.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    9.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    3.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 18  5  1  0  0  0  0
 15 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002982-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    2.1075   -1.0289   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3422   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.4900   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.7629   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7976   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    4.2799   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    4.5758   -1.3515 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9804    4.8898    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    3.6579    0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8550    3.8311    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    4.4261    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    4.5988    3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.7794    0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2031    1.5466    1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    2.5627   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    3.3588   -1.8600 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5018    2.4970   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    1.2328   -3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.1984   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.1106   -2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.3544   -4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.9397    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.3248   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -0.4298    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.9768   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    4.7986   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    4.6280   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    5.2745    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    5.7293    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    3.0832    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    2.8187    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    5.4633    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    3.8642    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    4.3829    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    5.6475    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    4.5875    4.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    4.1526    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    3.2483    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    1.2236    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    2.8772   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    1.4896   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    3.6675   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.0854   -4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.3694   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -0.6701   -4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -1.3088   -4.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 459👍, 0💬