Molecule FYI-1004573

A

Molecule Summary:

ID: FYI-1004573
Names:
InChIKey: QTMCDUNCXZUCFJ-IBGZPJMESA-N
SMILES: N[C@H](COc3cncc(c2nc(c1ccccc1)ns2)c3)Cc4ccccc4

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004573 Edit

Molecule Structure InChIKey: QTMCDUNCXZUCFJ-IBGZPJMESA-N

Molecule Structure SMILES String: N[C@H](COc3cncc(c2nc(c1ccccc1)ns2)c3)Cc4ccccc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004573
FYIcenter.com

 28 31  0  0  1  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    9.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4376   10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   11.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   11.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6529   10.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    7.1229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  2  0  0  0  0
 21  5  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004573-3D
FYIcenter.com

 48 51  0  0  1  0  0  0  0  0999 V2000
    2.7120   -1.1175   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.3259   -0.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0169    0.6716   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.0203   -1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.1751   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.5327   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.5200   -2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.2348   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    0.9774   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.7583   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    2.8774    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    3.3260    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    4.5947    1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    5.3992    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    6.6254    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309    7.0609    3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    6.2693    3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019    5.0443    2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    2.5727    1.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    1.2607    0.2606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.9526   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.7604   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.5564   -1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -0.2040   -2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.3130   -3.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    0.3313   -2.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    1.0701   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.1835   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.3846   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -1.6371   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5900    0.3286    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.7582   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4334    1.5374    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.8304   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.2450   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.7023   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -0.8878   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.2637   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    1.5725   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.7843   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 31  1  1  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  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
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1897👍, 0💬