Molecule FYI-1009139

A

Molecule Summary:

ID: FYI-1009139
Names:
InChIKey: PULUMLQUYYSBOR-LCOVJITISA-N
SMILES: C[C@H](O)c1nccn1Cc5cc(c4ccc(C#C[C@@H]2C3CN(CCCC(=O)O)CC23)cc4)on5

Received at FYIcenter.com on: 2024-05-02

Molecule ID: FYI-1009139 Edit

Molecule Structure InChIKey: PULUMLQUYYSBOR-LCOVJITISA-N

Molecule Structure SMILES String: C[C@H](O)c1nccn1Cc5cc(c4ccc(C#C[C@@H]2C3CN(CCCC(=O)O)CC23)cc4)on5

Download SDF Download SVG Structure in 2D SDF:

FYI-1009139
FYIcenter.com

 34 38  0  0  1  0  0  0  0  0999 V2000
    1.6226    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    4.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5561    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5561    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9809    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1934    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5934    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8934    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1712    8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301    8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1091    7.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9627    6.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5340    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7464    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9588    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9588    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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  2  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  3  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 13  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 26 33  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009139-3D
FYIcenter.com

 62 66  0     1  0  0  0  0  0999 V2000
   13.1381   -1.0888    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   -2.5315    0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    1.5107    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7387   -2.8039    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.1420   -0.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   -0.3322   -0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    1.4842    1.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -2.4767   -1.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.3915   -1.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1046   -0.1927    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3860    1.1153   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.7003   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -0.2360    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.1293   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180    0.3354   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -0.7819   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.1405    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629   -0.3333    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    1.1537    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8313   -1.4389    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.8527   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.4680    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    0.8658   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.4811    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.1801    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.1937    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.9545   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    1.1497    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    1.0265   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330   -1.4732   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -1.5189    1.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9182   -0.6269   -2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687   -1.9558   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5153   -1.2003    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -0.1122   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -1.1017    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0147    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    0.4256   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    1.7691   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    0.6012    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -1.1769    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082    0.6279   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    1.2259   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -1.6424   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1400   -1.1365    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    0.5112    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735   -0.0225   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.6058   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    1.7049    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    0.6270   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    1.7307    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6873   -1.8137    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    0.6813   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    1.1955    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906    1.7449   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -0.8144    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    0.1047   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4322   -2.5640   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4660   -1.2250    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8772   -0.2160    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2559   -1.9500    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186   -2.7419    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 31  1  0  0  0  0
  4 62  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 28  2  0  0  0  0
  8 30  2  0  0  0  0
  8 33  1  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 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  3  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 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  2  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 195👍, 0💬