Molecule FYI-1007011

A

Molecule Summary:

ID: FYI-1007011
Names:
InChIKey: TXIKNNOOLCGADE-OSRDXIQISA-N
SMILES: C/C(C)=C\\2CC1C(CC[C@@]1(C)O)[C@@](C)(O)CC2=O

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1007011 Edit

Molecule Structure InChIKey: TXIKNNOOLCGADE-OSRDXIQISA-N

Molecule Structure SMILES String: C/C(C)=C\2CC1C(CC[C@@]1(C)O)[C@@](C)(O)CC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007011
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
    7.1491    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    6.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    6.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    4.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    5.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    2.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    6.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 11  2  1  1  0  0  0
  3 13  1  0  0  0  0
 13  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007011-3D
FYIcenter.com

 42 43  0     1  0  0  0  0  0999 V2000
   -2.1731    1.9927    1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.1300   -1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -1.5219    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -0.7245    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8403    0.6497   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1109    1.5032   -0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334   -0.7458    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.9373   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2261    0.4827   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.2766    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.7298   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    2.6841   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.5139    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.2198    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.9657    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.0707   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    2.5531   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    0.2479   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.7396    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.5157   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.6580    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.6704    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    0.8179    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.2406   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.2916    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.3828    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -2.6870   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1973   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    3.4194   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    3.2088   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    2.3672   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -3.4483    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -3.1394    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -4.0862   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    2.4578    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -2.9149   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.8416   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.8557   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    3.1346    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.7814   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    0.2348    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    0.6931   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1421👍, 0💬