Molecule FYI-1005740

A

Molecule Summary:

ID: FYI-1005740
Names:
InChIKey: OIPVPSXURQHAAI-UXBLZVDNSA-N
SMILES: CCC(C)C(=O)OC1C2CC(CC(C1O)N2C)OC(=O)C(=CC)C

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005740 Edit

Molecule Structure InChIKey: OIPVPSXURQHAAI-UXBLZVDNSA-N

Molecule Structure SMILES String: CCC(C)C(=O)OC1C2CC(CC(C1O)N2C)OC(=O)C(=CC)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005740
FYIcenter.com

 53 54  0     1  0  0  0  0  0999 V2000
   10.3002   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    1.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002   -0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    2.0947    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4012    0.1462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6600    1.1121    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8002   -0.3627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0590    0.6033    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1802   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -0.1603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4234    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002   -2.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6454    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8002   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840   -0.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509    0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    1.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1802   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3828   -1.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7632   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8371   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -1.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 44  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
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005740-3D
FYIcenter.com

 53 54  0  0  1  0  0  0  0  0999 V2000
    0.5016   -2.6241    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -2.9175    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.9174    1.3929 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7943   -5.2496    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -4.1309    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -5.0776    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -3.1418    1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -2.8846    1.3080 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8832   -3.2680   -0.1385 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3923   -3.4377   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792   -3.4564    0.0117 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1841   -3.3699    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -2.2558    1.5240 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9884   -2.9291    2.4092 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1119   -4.2926    2.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -1.9418    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -1.0312   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6095   -2.3444   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -2.4423   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   -3.1930   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8562   -1.5897   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9123   -0.7550    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004   -0.3729    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287   -1.7242   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.8775   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -2.2401    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -3.5282    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.9490    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -3.2684   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -3.4714    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -5.6948    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -5.1482    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -5.9356    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.8020    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535   -3.3902   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677   -2.6213   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719   -4.3206   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262   -4.3966   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9731   -3.1952    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176   -4.3877    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -1.3342    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -2.3365    3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816   -4.8441    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    0.0288   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -1.2595   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -1.2300   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787   -0.2642    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -0.6937    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758    0.7211    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1881   -0.7708    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -2.3273   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9114   -2.2121   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -0.7486   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2317👍, 0💬