Molecule FYI-1006389

A

Molecule Summary:

ID: FYI-1006389
Names:
InChIKey: QONFRYBNURPYQW-DDWIOCJRSA-N
SMILES: Cl.CCn3nnc2c(N1CC[C@@H](N)C1)nc(C)nc23

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

Molecule ID: FYI-1006389 Edit

Molecule Structure InChIKey: QONFRYBNURPYQW-DDWIOCJRSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006389
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  6  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-1006389-3D
FYIcenter.com

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.6879   -2.5539    0.8736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.8858   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.3881   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.2012    0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    2.5106    1.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    2.9659    2.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.9017    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.7814    4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    2.8844    5.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    2.7182    6.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    4.1476    6.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    4.9315    5.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0546    4.7158    4.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    4.2857    4.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.5231    4.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.5692    3.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -1.9147    4.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.4259    2.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.8125    2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.8794    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    0.2788   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    0.7921   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    1.9485   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -0.6742    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    0.4515   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    2.2026    6.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    2.1340    7.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    4.2572    7.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    4.5036    7.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    6.0271    5.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    3.7040    4.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    5.1510    5.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    4.5142    3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    4.6624    5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772   -1.8555    5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648   -2.3034    3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -2.6141    4.1850 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 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  1  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, 2085👍, 0💬