Molecule FYI-1003965

A

Molecule Summary:

ID: FYI-1003965
Names:
InChIKey: FEEGDJIDWHFIEW-UHFFFAOYSA-N
SMILES: C=C(CCc2n[nH]c(c1ccc(OCCOCC)cc1)nc2=O)NC3CCCCC3

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

Molecule ID: FYI-1003965 Edit

Molecule Structure InChIKey: FEEGDJIDWHFIEW-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(CCc2n[nH]c(c1ccc(OCCOCC)cc1)nc2=O)NC3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003965
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4788   17.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   17.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   18.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   19.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   19.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   16.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   14.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   13.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   12.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   11.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   10.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    8.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    8.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    9.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   12.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    6.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    4.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    4.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    7.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    3.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   15.2006    0.0000 C   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  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  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  1  0  0  0  0
 30  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003965-3D
FYIcenter.com

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.8259   -1.1474    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.6945   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.3375   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.6533   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.5965   -2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.1371   -3.7926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    3.0927   -4.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    4.4575   -4.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    5.3275   -5.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    4.8177   -6.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    5.5582   -7.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    6.8247   -7.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    7.5974   -8.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    6.9556   -9.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    7.8221  -10.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    7.1012  -11.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    7.8325  -12.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    7.0031  -13.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    7.3642   -6.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    6.6219   -5.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.0049   -3.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    4.1064   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    4.4652   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.1706   -1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -2.5834   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -2.7052   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -4.1267   -3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -4.6509   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -4.5503   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -3.1240   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.7799    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.8874    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.1387   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.5785   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.1292   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.4776   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.7615   -5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    3.8467   -7.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    5.1028   -8.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    6.7409  -10.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    6.0117   -9.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    8.0255   -9.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    8.7777  -10.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989    8.0327  -11.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550    8.7807  -12.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136    6.0418  -13.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    7.5327  -14.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    6.7789  -14.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    8.3613   -5.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    7.0477   -4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.5321   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -3.1786   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -2.3911   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -2.0227   -3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -4.7921   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -4.1474   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.6935   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -4.0769   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -5.2295   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -4.8810   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.1029    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -2.4743   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1720👍, 0💬