Molecule FYI-1013753

A

Molecule Summary:

ID: FYI-1013753
Names:
InChIKey: QPWHZYRMBPKFNB-WAYWQWQTSA-N
SMILES: O=C(/C=C\\c2cc(Cl)c1OCCOc1c2)N4CCC(C(=O)N3CCCCCC3)CC4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013753 Edit

Molecule Structure InChIKey: QPWHZYRMBPKFNB-WAYWQWQTSA-N

Molecule Structure SMILES String: O=C(/C=C\c2cc(Cl)c1OCCOc1c2)N4CCC(C(=O)N3CCCCCC3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013753
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.0599    9.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    9.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   10.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   11.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   10.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   11.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   12.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   13.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   12.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   11.4669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    8.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    6.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    5.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013753-3D
FYIcenter.com

 59 62  0     0  0  0  0  0  0999 V2000
    4.6071    0.9746   -2.1537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.7632   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -3.1892   -0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.8553    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    3.0690   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.0645   -0.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -2.7962   -0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.4196   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.6973   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.3037    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -2.9247   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -2.5280    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1401   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    1.1478   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.1602   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    2.0970    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210   -0.8009    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    1.7135    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    0.3159    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -2.9652    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -2.8758    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6782    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.4254    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    0.6445    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.3086    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.8332    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    1.9406   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.8749   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    4.1064    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    3.9417   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -2.2741   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.8448   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -0.8393   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -1.1613    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.4090    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.8236   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -3.0780   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -2.3871    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -3.4188    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    0.8725   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    1.6716   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -1.6512    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -1.9005   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.1003   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    2.1715    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -1.7035    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -0.5472   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593    1.8069    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    2.4455    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.2144    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134    0.2074    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -3.7712    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.5867    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.5617    2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -1.1219   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    4.4784    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    4.8141    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    3.5292   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    4.9079   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 952👍, 0💬