Molecule FYI-1002511

A

Molecule Summary:

ID: FYI-1002511
Names:
InChIKey: QLWFBNZSEDOIRZ-ZHYHTXNHSA-N
SMILES: COC(=O)/C(/C=C/c1ccccc1)=C\\N(\\C(NC2CCCCCC2)=C(S)/C=O)C(C)C

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002511 Edit

Molecule Structure InChIKey: QLWFBNZSEDOIRZ-ZHYHTXNHSA-N

Molecule Structure SMILES String: COC(=O)/C(/C=C/c1ccccc1)=C\N(\C(NC2CCCCCC2)=C(S)/C=O)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002511
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.8984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    3.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    6.3342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    6.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    5.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    7.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9934    7.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9934    6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    5.6303    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 14  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002511-3D
FYIcenter.com

 65 66  0  0  0  0  0  0  0  0999 V2000
    3.6713    3.9972   -3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    2.8498   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    3.0771   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    4.1753   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.7661   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    0.5533   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.5107   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.7065   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.9386   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -3.0653   -3.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -2.9745   -4.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -1.7557   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -0.6368   -3.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    1.6764    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    2.5805    2.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    2.5677    2.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    3.7252    2.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    5.1440    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    6.0231    3.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    7.4421    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    7.5638    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    7.3204    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    5.9192    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    5.5658    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.4558    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.3907    3.9401 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.2213    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.7658    4.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342    2.7257    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161    3.3948    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    3.4503    4.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    3.9247   -3.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    4.9481   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    3.9740   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.3864   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    1.4400   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231   -2.0582   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -4.0198   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -3.8424   -4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737   -1.6744   -4.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.3015   -3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.7214    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    3.6201    3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    5.2251    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    6.1587    4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    5.4803    4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    8.0645    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    7.8935    4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    8.5934    3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    6.9178    3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    8.0762    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    7.4939    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    5.8875    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    5.1638    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    6.4184    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    4.7460    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    1.8887    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.2284    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    1.7250    3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    4.1416    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    2.6402    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    3.8770    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    4.4403    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    3.5669    5.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.8740    4.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  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 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2732👍, 0💬