Molecule FYI-1007505

A

Molecule Summary:

ID: FYI-1007505
Names:
InChIKey: JPXOSNGWLYCJEA-FVGYRXGTSA-N
SMILES: CCC[C@H](N)Cn2cnc1c(N)cccc12.C[P-](=O)(=O)O

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

Molecule ID: FYI-1007505 Edit

Molecule Structure InChIKey: JPXOSNGWLYCJEA-FVGYRXGTSA-N

Molecule Structure SMILES String: CCC[C@H](N)Cn2cnc1c(N)cccc12.C[P-](=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007505
FYIcenter.com

 21 21  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
    1.2675    8.4596    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
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007505-3D
FYIcenter.com

 43 43  0  0  1  0  0  0  0  0999 V2000
    7.3290   -0.0095    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -0.8560   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -0.5191   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.9149   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3816    1.1172   -1.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    1.2283   -3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    2.5984   -3.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    3.0047   -4.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    4.3115   -4.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    4.7700   -3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    6.1041   -3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    7.2036   -3.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    6.3132   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    5.2387   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    3.9143   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.7185   -3.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -0.2364    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -0.9234    0.4135 P   0  5  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.9253    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.2119   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.3693    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -0.3706    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910   -0.0607    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7152   -1.9077   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0609    1.2586   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.5658   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    1.0904   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.3086   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    6.8280   -4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    7.8091   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    7.3283   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    5.4363   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    3.0839   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.9334   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    0.7105   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.0553    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    0.0121    1.3492 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
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  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 29  1  1  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
$$$$

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2024-03-07, 139👍, 0💬