Molecule FYI-1002035

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A

Molecule Summary:

ID: FYI-1002035
Names:
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

Received at FYIcenter.com on: 2023-01-20

Molecule ID: FYI-1002035 Edit

Molecule Structure InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002035
FYIcenter.com

 35 36  0     0  0  0  0  0  0999 V2000
    2.3090    1.0304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    4.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -4.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -2.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  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
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002035-3D
FYIcenter.com

 35 36  0     0  0  0  0  0  0999 V2000
    1.9482   -1.4031    1.1960 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    0.0914    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.1068   -0.4941 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.8639    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4253    0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.0011   -1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.5579   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.3112   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.0313    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.3463    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.2785   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1531    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.7455   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.3197    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.8301   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.3888    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.2813    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.2828    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.3228   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.3283   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.1017    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.4358    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8183    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.5202   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.5652   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.1165   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.0562   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -1.4104    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    2.3123    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.9106   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.8004   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.0593    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.7269    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975    0.9253    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    0.6543    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  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
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-20, 3627👍, 0💬