Molecule FYI-1005298

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A

Molecule Summary:

ID: FYI-1005298
Names:
InChIKey: KZOWNALBTMILAP-WIMVAJRLSA-N
SMILES: N=c1ccn3c(n1)OC2C(O)C(CO)OC23.Cl

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005298 Edit

Molecule Structure InChIKey: KZOWNALBTMILAP-WIMVAJRLSA-N

Molecule Structure SMILES String: N=c1ccn3c(n1)OC2C(O)C(CO)OC23.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1005298
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6041    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    6.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    5.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    2.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    7.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    8.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    8.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    9.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    7.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    7.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    6.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    8.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   10.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    9.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    8.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    9.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    4.8925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    6.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005298-3D
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.6999   -0.1691    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2534    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.8472    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    0.6800    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.5490   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.5695   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.4418   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -2.7350   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -2.5967    0.0325 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7843   -2.9793    1.5289 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7981   -3.9158    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -1.6244    2.2194 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0139   -1.5636    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -0.2564    4.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.7702    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -1.0603    0.1098 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9184    2.1924   -2.1283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.6883    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.7928    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    1.4783    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204   -3.1833   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948   -3.3643    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.4653    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2752    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.9034    3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -2.2284    4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327    0.3093    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -0.6489   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    1.2700   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1106👍, 0💬