Molecule FYI-1012468

A

Molecule Summary:

ID: FYI-1012468
Names:
InChIKey: KGLWWUFCHPOQFM-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N2C=C=C(B1OC(C)(C)C(C)(C)O1)CC2

Received at FYIcenter.com on: 2024-09-06

Molecule ID: FYI-1012468 Edit

Molecule Structure InChIKey: KGLWWUFCHPOQFM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)N2C=C=C(B1OC(C)(C)C(C)(C)O1)CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012468
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.0693    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9818    6.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569    5.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    7.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    5.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    3.0757    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.6834    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  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  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
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012468-3D
FYIcenter.com

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.2172    0.6590    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.2425   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -1.3358    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.6475   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -0.1840   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113   -0.1007   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    0.1151    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -0.2059   -1.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7649   -0.2965   -3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.3891   -4.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968   -0.4816   -5.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -0.6588   -6.5854 B   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503   -0.7519   -6.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800   -0.8366   -8.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609    0.5513   -8.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456   -1.8453   -8.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885   -1.2743   -8.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -2.8079   -8.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.6372  -10.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759   -0.8457   -7.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -0.3876   -4.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.2683   -2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.0011    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.4285   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    0.9708    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.8127    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.8716    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.1306    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.1976   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.2783   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    0.2462   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389   -0.2824   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983    0.8188   -8.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779    1.3332   -8.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1251    0.5501  -10.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8645   -1.4999   -8.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   -1.9797   -9.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060   -2.8291   -8.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -3.1923   -9.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -3.0575   -9.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   -3.3320   -7.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.9474  -10.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    0.4707   -9.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -0.9370  -10.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -1.2973   -4.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    0.4728   -4.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    0.6971   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -1.2037   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  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
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 768👍, 0💬