Molecule FYI-1003316

A

Molecule Summary:

ID: FYI-1003316
Names:
InChIKey: AYGXAJMQFLIUJO-WKILWMFISA-N
SMILES: Cc2nc(N[C@@H]1CC[C@@H](O)CC1)ccc2c3ccc(O)c(C#N)c3

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003316 Edit

Molecule Structure InChIKey: AYGXAJMQFLIUJO-WKILWMFISA-N

Molecule Structure SMILES String: Cc2nc(N[C@@H]1CC[C@@H](O)CC1)ccc2c3ccc(O)c(C#N)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003316
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 19  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003316-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.6796    0.1347   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.0435   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.1519   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    1.1626   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    2.3227    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    3.6141    0.6525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492    4.5423   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    4.3115   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    4.1620    1.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9545    5.4669    1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    3.3449    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    3.5508    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -0.0315   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -1.2468   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.3043   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -2.6421   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -2.9062    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -4.1600    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -5.2092   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -6.4262   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -5.0213   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -6.1017   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -6.9435   -1.9044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -3.7427   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1769   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.4807   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -0.0984    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    2.3832   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    4.0982    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    5.5738    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    4.4891   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    5.1541   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    3.4192   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    3.7074    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    5.8946    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    3.5917    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    2.2842    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    4.5064    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    2.7802    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.0290   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.1516   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.1451    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -4.2962    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -6.3532    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -3.6173   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  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 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1854👍, 0💬