Molecule FYI-1003169

A

Molecule Summary:

ID: FYI-1003169
Names:
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
SMILES: C[C@]4(O)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2C=C[C@@]34C

Received at FYIcenter.com on: 2023-05-18

Molecule ID: FYI-1003169 Edit

Molecule Structure InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N

Molecule Structure SMILES String: C[C@]4(O)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2C=C[C@@]34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003169
FYIcenter.com

 21 24  0  0  1  0  0  0  0  0999 V2000
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    5.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    6.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    7.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    9.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   11.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    5.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    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  3  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  1  0  0  0
 19  5  1  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  6  0  0  0
  2 21  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003169-3D
FYIcenter.com

 45 48  0     1  0  0  0  0  0999 V2000
    4.8981   -0.8764   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -0.2550    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.3825   -0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    0.6978    0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7372   -0.3734    0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3200    0.9313   -0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6025    1.8452    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.1393    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.3872   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.6365   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.1025    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.0246   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.1878    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6113   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.3897   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.1518   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.8675   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.6309   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.9160    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -1.5849    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -0.3111    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    0.3510    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    1.1895   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    2.5035    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.4620   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    1.5729    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.2993    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -2.5873   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.0463   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    2.0006    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.8134   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    0.0802   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    0.9077   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -1.1179    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.8535    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -2.2530    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -2.5666   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    2.2965   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    3.0192   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -1.8057   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.7127   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.5531   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.8530    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.6407    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -2.4349    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 40  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1354👍, 0💬