Molecule FYI-1003075

A

Molecule Summary:

ID: FYI-1003075
Names:
InChIKey: DJGFGFVTTKXQQG-UHFFFAOYSA-N
SMILES: CC(C)CCN3c2nc(Nc1ccc(O)c(C#N)c1)ncc2N(C)C(=O)C3C

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003075 Edit

Molecule Structure InChIKey: DJGFGFVTTKXQQG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCN3c2nc(Nc1ccc(O)c(C#N)c1)ncc2N(C)C(=O)C3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003075
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.1593    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 17  7  1  0  0  0  0
 18  5  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003075-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    6.0398   -2.7396   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -1.5018   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.8627    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.5156   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.6160   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    1.5495   -2.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.0677   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.2418   -4.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.7351   -5.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -2.1078   -5.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100   -2.9559   -6.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -4.1400   -6.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -4.9687   -7.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -4.6239   -8.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -5.4329   -9.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -3.4528   -8.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794   -3.0758   -8.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -2.7390   -9.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -2.6234   -7.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.0256   -6.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.3430   -6.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    1.9397   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    3.3367   -4.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    4.2941   -5.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    3.8450   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    5.0446   -3.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    2.8036   -2.2927 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3306    3.4333   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -3.4518    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978   -2.4704   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -3.2563   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -1.8353   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.4586    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.6002    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.0511    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4959   -0.1014   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    1.1687   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.1949   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -2.5397   -4.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -4.4093   -6.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -5.8639   -8.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -6.2058   -9.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -1.7116   -6.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    1.8955   -7.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    3.8495   -6.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    5.0329   -5.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    4.8148   -5.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.5937   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    3.5148   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    4.4413   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    2.8463   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  3  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2204👍, 0💬