Molecule FYI-1002117

A

Molecule Summary:

ID: FYI-1002117
Names:
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
SMILES: O=c2ccc1ncc(=O)n3c1n2C[C@H]3CN6CCC(NCc5cc4CCCOc4cn5)CC6

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002117 Edit

Molecule Structure InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N

Molecule Structure SMILES String: O=c2ccc1ncc(=O)n3c1n2C[C@H]3CN6CCC(NCc5cc4CCCOc4cn5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002117
FYIcenter.com

 33 38  0  0  1  0  0  0  0  0999 V2000
   17.6227    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9239    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8275    0.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8275    2.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9239    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493    5.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278    6.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2378    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4426    7.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910    4.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    4.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    2.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  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 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002117-3D
FYIcenter.com

 61 66  0     1  0  0  0  0  0999 V2000
   -5.1632   -3.2190   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    3.6766   -0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    1.4401    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -0.6163    0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -0.8910   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    1.3687   -0.4481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.4193   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501   -0.8258    0.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    1.0028    1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.5969   -0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0309    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.9379    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.5594   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.4912    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.1112   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.0072    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.9429   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081    0.2685   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    0.3043    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -2.0973   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.6520   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -0.6749    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362    1.6054    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159   -1.9589    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268    2.7251   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.1451    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.8407   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -0.3270   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.0429   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    0.8452    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3844   -0.1185   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    1.4715    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    0.6087   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.1181   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.1118    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -0.5586    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.9333    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.6227   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -2.5703   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.4481    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.2406    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.8531   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -0.1668   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    1.0141    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.0470    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    1.4897   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.2130   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.8794   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.7502    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.2005    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6925    1.6651    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -2.9090    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    3.7065   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -1.7595   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716   -1.9200   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070   -1.3919   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687   -0.6911   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920    0.6171   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    2.3935    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3402   -0.0941    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7651    1.2602   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  2  0  0  0  0
  9 26  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 2369👍, 0💬