Molecule FYI-1006388

A

Molecule Summary:

ID: FYI-1006388
Names:
InChIKey: QONFRYBNURPYQW-QRPNPIFTSA-N
SMILES: Cl.CCn3nnc2c(N1CC[C@H](N)C1)nc(C)nc23

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006388 Edit

Molecule Structure InChIKey: QONFRYBNURPYQW-QRPNPIFTSA-N

Molecule Structure SMILES String: Cl.CCn3nnc2c(N1CC[C@H](N)C1)nc(C)nc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006388
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    8.2911    4.7195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    1.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    2.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    3.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    5.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    6.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    6.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    8.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   10.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    7.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  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 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006388-3D
FYIcenter.com

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.9094    2.9090    1.0987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -1.0316    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.2169   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.5748   -1.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    1.8958   -1.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    2.2982   -2.5672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.1834   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.9707   -4.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    1.9960   -5.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    1.6297   -6.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.8995   -7.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    3.5757   -6.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7416    4.9831   -7.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    3.3470   -5.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3261   -4.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.3696   -3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -2.7594   -4.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.1437   -2.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    0.1292   -2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    2.3629   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.6077    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.3612    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -1.7580   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.4519    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.9130   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.8499   -7.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2585   -6.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.7142   -8.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    3.5302   -7.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    3.0163   -7.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    5.4921   -7.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    5.4271   -6.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    3.5077   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    4.0339   -5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -2.7820   -5.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -3.3965   -4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -3.1568   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  6  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2023-12-29, 300👍, 0💬