Molecule FYI-1005611

A

Molecule Summary:

ID: FYI-1005611
Names:
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
SMILES: CCC(CC)c3cc(N[C@H]1CC[C@H](N)C1)n2nccc2n3

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005611 Edit

Molecule Structure InChIKey: VYKCLMALANGCDF-STQMWFEESA-N

Molecule Structure SMILES String: CCC(CC)c3cc(N[C@H]1CC[C@H](N)C1)n2nccc2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005611
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    7.0193    5.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762    7.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    7.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    7.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    6.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    4.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    3.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  1  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
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 21  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005611-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
    1.5512    0.9453    0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -1.6605    0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    1.7517    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.3138   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    3.0799    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.0716    0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8836    0.5112    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.3824    0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8985   -0.6713   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.5788   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.6663    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -2.0787    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.6880    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.5768    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -2.3026   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -2.2329    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    1.5581   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -2.1154   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.9749    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    2.8095   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    3.6981   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.8677    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    0.5315    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.5440    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.1031    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.1602   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -1.7208   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.4533   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.2998   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.9182    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   -2.2501    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -1.5041    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.8214    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.4858    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.6275   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -3.3233   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -3.2525    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.5565    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -2.3923   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.0761   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.7498   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.6108    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.1998    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.9303    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    3.0381   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    4.7778   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 3411👍, 0💬