Molecule FYI-1007512

A

Molecule Summary:

ID: FYI-1007512
Names:
InChIKey: CVEJCWKOEQRVFY-PEHGTWAWSA-N
SMILES: NC1=C[C@@H](OCP(=O)(O)O)CC3C1=Cc2c(N)cccc23

Received at FYIcenter.com on: 2024-02-27

Molecule ID: FYI-1007512 Edit

Molecule Structure InChIKey: CVEJCWKOEQRVFY-PEHGTWAWSA-N

Molecule Structure SMILES String: NC1=C[C@@H](OCP(=O)(O)O)CC3C1=Cc2c(N)cccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007512
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    7.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    1.2789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007512-3D
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
    1.2367   -0.3050    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.4887    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    1.6211   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    2.5737    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1699    3.8846    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    4.9501    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    6.4076   -0.3413 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    6.5154   -1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    6.3883    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    7.6981    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    2.3013    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.8086    1.6329 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1449    0.1129    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.7134    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.5466    3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.0862    4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.9153    5.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -0.5685    5.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    0.3775    5.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    0.8558    3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.3956    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.1516   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -0.6873    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.9157   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    2.4808   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    4.7957   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    5.0305    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    5.5046    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    8.5052   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.7033    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    2.8340    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.4073    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.3055    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -2.4830    4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -2.4732    6.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -0.8889    6.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.7571    5.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    1.5990    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

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2024-03-07, 158👍, 0💬