Molecule FYI-1003082

A

Molecule Summary:

ID: FYI-1003082
Names:
InChIKey: VNABMPXKBGYTDS-WPRPVWTQSA-N
SMILES: N#Cc1cc3c(cc1O)[nH]c4ncnc(N[C@H]2CC[C@H](C(N)=O)C2)c34

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

Molecule ID: FYI-1003082 Edit

Molecule Structure InChIKey: VNABMPXKBGYTDS-WPRPVWTQSA-N

Molecule Structure SMILES String: N#Cc1cc3c(cc1O)[nH]c4ncnc(N[C@H]2CC[C@H](C(N)=O)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1003082
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    9.3677    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   10.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    9.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   10.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  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
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  3  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003082-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.7741   -7.1893   -3.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -6.6186   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -5.9229   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -5.7644   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -5.0720    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -4.5644    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -4.7200    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -5.4064   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -5.5772   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.9440    2.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -4.0352    2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -3.5312    3.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -3.8118    3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -4.5177    2.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -5.0150    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -5.8294    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -6.5638    0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1858   -7.5870    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -8.7347    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -8.6262   -0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0795   -9.9373   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894  -10.9658   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337  -10.1015   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -7.4866   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -4.7476    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -6.1702   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -4.3212    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -5.1633   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.4941    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -3.4287    4.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -5.2619   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -5.8806    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -7.2019    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676   -7.9559    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -8.6210    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -9.6932    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -8.3426   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245  -11.8534   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642  -10.8400   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -6.9851   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -7.8635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 16  1  0  0  0  0
 17 32  1  1  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2266👍, 0💬