Molecule FYI-1005434

A

Molecule Summary:

ID: FYI-1005434
Names:
InChIKey: PARGFYLSRQUWHR-MQNRADLISA-N
SMILES: COc5cc([C@H](C)C(=O)N4CC[C@@]3(CCc2cc(c1ncccn1)c(C)nc2N3)C4)c(F)cn5

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005434 Edit

Molecule Structure InChIKey: PARGFYLSRQUWHR-MQNRADLISA-N

Molecule Structure SMILES String: COc5cc([C@H](C)C(=O)N4CC[C@@]3(CCc2cc(c1ncccn1)c(C)nc2N3)C4)c(F)cn5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005434
FYIcenter.com

 34 38  0  0  1  0  0  0  0  0999 V2000
   10.9945   15.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   14.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   13.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696   12.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696   11.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   10.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   11.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   12.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   10.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    7.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    9.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   10.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    9.0898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   11.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   12.5898    0.0000 N   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  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  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 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 16  1  0  0  0  0
 29 28  1  0  0  0  0
 13 29  1  1  0  0  0
 30 13  1  0  0  0  0
 30 10  1  0  0  0  0
 31  5  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  2  0  0  0  0
 34  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005434-3D
FYIcenter.com

 61 65  0     1  0  0  0  0  0999 V2000
   -5.6485    2.3588    1.4081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.4410   -2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171   -2.1242   -1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.1884    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.3418    1.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.3187    0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -0.9079    0.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    0.6127   -1.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -0.6140    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.7645    1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1208   -0.5165    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.7279   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -2.0891    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.4583    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -2.2795    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.2050    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.0534    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.7004   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    1.6231   -0.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1253   -1.1460    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.0102    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    1.1879    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.8389   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.6954   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    2.4560    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -0.1073   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -0.3069   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    1.2596    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -0.9913   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    0.5045    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766   -0.9749   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257    0.4989   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -0.2871   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -2.7885   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.1213    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.4501    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.3907   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.7019   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -2.9390    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.0986    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    0.3140    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.4963    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    1.2784    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -2.4845   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -3.1480    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    2.1606    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -2.1145   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    2.2710   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    3.2293   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    3.4313   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    2.7784   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    2.3446    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    3.2618    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.6714   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515    0.7901    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298   -1.6184    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052    1.0768   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -0.3595   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205   -3.6641   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280   -3.1383   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7965   -2.1411   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 26  2  0  0  0  0
  7 31  1  0  0  0  0
  8 26  1  0  0  0  0
  8 32  2  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 936👍, 0💬