Molecule FYI-1004757

A

Molecule Summary:

ID: FYI-1004757
Names:
InChIKey: PLUUAFJXXNCXSD-NSHDSACASA-N
SMILES: CC(=O)Nc4nnc(N3CCN([C@@H](C)c2ccc1OCOc1c2)CC3)s4

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004757 Edit

Molecule Structure InChIKey: PLUUAFJXXNCXSD-NSHDSACASA-N

Molecule Structure SMILES String: CC(=O)Nc4nnc(N3CCN([C@@H](C)c2ccc1OCOc1c2)CC3)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004757
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
   11.9918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4605    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4605    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4201    6.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2076    6.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    3.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.8239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6934    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  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  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 21  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004757-3D
FYIcenter.com

 47 50  0     1  0  0  0  0  0999 V2000
    3.5245    0.9150   -0.6947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    1.4315    1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174    2.2230   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643    0.2535    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -1.3740    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.7916   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -1.2089    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.6566    0.6298 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.2748   -0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.4628    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.2355   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.8344   -0.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0504   -2.0092    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.2922   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.7403   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -3.0848    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.4884    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -0.2005    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -0.2786   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.7924    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.7282   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954    1.2443   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    2.3367    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    0.4533   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    1.1497    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    2.2711   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -2.1384   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.8268   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -3.3146    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.6073   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.5209   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.8147    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -2.8261    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    1.0953   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.7360    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -2.9656    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -3.9797   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.3055    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -0.5401    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.6990   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    1.0870   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3768    2.1308    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    3.3637    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    2.0813   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    3.2359   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831    2.1978   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3345    2.2019   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 44  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 2121👍, 0💬