Molecule FYI-1002301

A

Molecule Summary:

ID: FYI-1002301
Names:
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
SMILES: Nc4nc(NC1CC1)c3ncn([C@H]2C=C[C@@H](CO)C2)c3n4

Received at FYIcenter.com on: 2023-02-23

Molecule ID: FYI-1002301 Edit

Molecule Structure InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N

Molecule Structure SMILES String: Nc4nc(NC1CC1)c3ncn([C@H]2C=C[C@@H](CO)C2)c3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002301
FYIcenter.com

 21 24  0  0  1  0  0  0  0  0999 V2000
   12.6241    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3241    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957    5.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    4.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    0.0000    0.0000 N   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
  3  1  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
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002301-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
   -5.5208   -1.9568    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.4463    0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.5287    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.3132    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.3012    0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.8550   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -3.0399   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -0.4575    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -0.9827   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.0021    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    1.5316   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0446    0.7346    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.0473    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8259    0.8937   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.0824   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    0.0200    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.4348    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.9426    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643   -1.3656    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    2.6327    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.6515   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.1314    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -0.6347   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -2.0102   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -0.3624    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    1.0101   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    2.5805   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.4055    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.0032    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549    0.6382    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    1.4492    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    1.0927   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.4444   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.3479    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.9877    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    3.6390    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -2.8540    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -3.6885   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -3.3661   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

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2023-03-17, 421👍, 0💬