Molecule FYI-1005469

A

Molecule Summary:

ID: FYI-1005469
Names:
InChIKey: BPNUQXPIQBZCMR-UHFFFAOYSA-N
SMILES: Cc3[nH]nc4ccc(c2cncc(OCC(N)Cc1ccccc1)c2)cc34

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005469 Edit

Molecule Structure InChIKey: BPNUQXPIQBZCMR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3[nH]nc4ccc(c2cncc(OCC(N)Cc1ccccc1)c2)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005469
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0772    9.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    9.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   10.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   10.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    7.2746    2.1000    0.0000 O   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
    4.8498    2.1000    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
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  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  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 13  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
 21 20  1  0  0  0  0
 22 21  2  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
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005469-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
   -2.4133   -0.9562    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816   -1.6125    1.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    1.8435    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.5729    0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -3.4539   -1.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -0.7499    0.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2131    0.4041    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6104    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.4116   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.6866    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.0951   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.1796    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.3078   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -1.6610   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    1.9713    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.5724    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.9954    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.5776    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.0053    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    2.5248    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.2292   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    3.2873    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -2.8719   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.7872   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    3.4557    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    2.1601   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    3.2733   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -0.3298    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    0.0020   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.9360    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.5628    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.8030   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.0123   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454   -1.0694    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6741   -2.2754    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.0662    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.6765    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.3701   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    2.5846    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    3.3761    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    4.1073    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    3.4242   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -3.4378   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -3.3219   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    4.3220    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.0179   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    3.9975   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

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2023-11-06, 2617👍, 0💬