Molecule FYI-1004218

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A

Molecule Summary:

ID: FYI-1004218
Names:
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1

Received at FYIcenter.com on: 2023-08-22

Molecule ID: FYI-1004218 Edit

Molecule Structure InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCc1ccc(OCC(O)CNC(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004218
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004218-3D
FYIcenter.com

 44 44  0     1  0  0  0  0  0999 V2000
   -1.3954   -1.7122   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -2.0204   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    1.5035   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.2955    0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.0932    0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5555    0.2885   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.5868   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.5960    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    2.4803   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    3.6250    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5095   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.0965   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.8757    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.8232    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.9911   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.6160    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.7840   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    0.5204    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    2.8179    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0762    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    0.1742   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.5749   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.9196   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    1.3742    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.5947    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.9094    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9734   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.9629   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    3.4802   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.3631    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    4.6119    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    3.7152    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.6336    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.0246   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.7105   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.8681    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.3787   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.2588    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.7450   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.6814    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6073    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.9553    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    3.5288   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.0158    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2267👍, 0💬