Molecule FYI-1003686

A

Molecule Summary:

ID: FYI-1003686
Names:
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
SMILES: O=C(O)CCCCCCCCCCCNC(=O)NC23CC1CC(CC(C1)C2)C3

Received at FYIcenter.com on: 2023-07-18

Molecule ID: FYI-1003686 Edit

Molecule Structure InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCCCCCCCCCCNC(=O)NC23CC1CC(CC(C1)C2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003686
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   20.0127    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8494    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7677    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6861    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5228    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4411    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3594    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    2.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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  1  0  0  0  0
 13 12  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 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 27 18  1  0  0  0  0
 28 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003686-3D
FYIcenter.com

 68 70  0     0  0  0  0  0  0999 V2000
    4.0902   -1.8551   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1315    1.7822    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3256    1.1318   -1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -0.5097    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -2.2857    0.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.3933    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    2.0702   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    0.5713   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    2.4234    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.1065   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -0.3864    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    1.4581    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.2747   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    3.1174   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540    1.6264    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.5735    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -3.4325    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.0560   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785   -2.3622    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.0182   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -1.3954    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0620   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.4677    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -0.1355   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4387    0.4008    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250    0.6304   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560    1.1933    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1504    1.3604   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.5712   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076    0.0083   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7647    3.1740    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.3998   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    1.6623   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193   -0.9094    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -1.1602   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    2.0207    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    0.9752    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429    0.5338   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055    1.9477   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    3.8229   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7028   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043    1.1386    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    2.3057    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.3651    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.9769    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -3.9652   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -4.0992    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -2.3961   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -3.9655   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -3.0136    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -1.4383    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.3285   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -2.9306   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.4834    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -2.0914    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -0.3543   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -1.9718   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.1730    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    0.4450    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    0.6000   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -1.0417   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -0.3114    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    1.3406    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5242    1.3193   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469   -0.3162   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0435    0.5146    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5645    2.1727    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9893    1.8872    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 28  1  0  0  0  0
  2 68  1  0  0  0  0
  3 28  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 3029👍, 0💬