Molecule FYI-1007506

A

Molecule Summary:

ID: FYI-1007506
Names:
InChIKey: MMDNQYVOSQUXPD-PPHPATTJSA-N
SMILES: CCC[C@H](N)Cn2cnc1ccccc12.C[P-](=O)(=O)O

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

Molecule ID: FYI-1007506 Edit

Molecule Structure InChIKey: MMDNQYVOSQUXPD-PPHPATTJSA-N

Molecule Structure SMILES String: CCC[C@H](N)Cn2cnc1ccccc12.C[P-](=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007506
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5351    4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    4.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    5.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    6.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5852    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    4.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607    1.1729    0.0000 P   0  5  0  0  0  0  0  0  0  0  0  0
    9.4607    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    2.0485    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007506-3D
FYIcenter.com

 41 41  0  0  1  0  0  0  0  0999 V2000
    7.1506    0.4159   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136    0.9870   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692    1.4746   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.9569    0.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2530    2.2448    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    3.2114    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    3.5743    2.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    4.4679    2.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    4.5577    3.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    3.6535    4.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    3.3011    5.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    2.3462    6.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    1.7738    5.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    2.1176    3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    3.0589    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.2546    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.8333    0.1600 P   0  5  0  0  0  0  0  0  0  0  0  0
    1.8938   -2.3062    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -0.1820   -1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.1534    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751   -0.1575   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    1.2213   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -0.2496   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    1.8008   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.2079   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    0.6228   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.2566   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    1.1398    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    1.5424   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.8449    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    4.0739    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    3.0677    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    4.9790    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    3.7454    6.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    2.0434    7.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398    1.0310    5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.6526    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.6533   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.8382    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.5745    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.8891    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  4 28  1  1  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

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