Molecule FYI-1007068

A

Molecule Summary:

ID: FYI-1007068
Names:
InChIKey: BPEQRNDEKZRDJY-UHFFFAOYSA-N
SMILES: CCNc4nnc(Cn3c(=O)n(Cc1nnc(NCC)s1)c2ccccc23)s4

Received at FYIcenter.com on: 2024-01-29

Molecule ID: FYI-1007068 Edit

Molecule Structure InChIKey: BPEQRNDEKZRDJY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNc4nnc(Cn3c(=O)n(Cc1nnc(NCC)s1)c2ccccc23)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007068
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.7575    8.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    8.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    8.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    8.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    8.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    7.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    6.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    5.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    2.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    2.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    4.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1087    8.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    4.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    6.8189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 15 10  1  0  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26  9  1  0  0  0  0
 27 26  2  0  0  0  0
 28  7  1  0  0  0  0
 28  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007068-3D
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.0297   -2.1693   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -1.5561   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.1206   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -1.6450   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -1.1734    0.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.6667    1.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088   -0.7623    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -0.2381    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.1181    1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.4701    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206    0.7069   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    2.8753    0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.6484   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    4.1604    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6789    5.4357    0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9379    5.6192    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5320    4.4870    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541    4.3401    1.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7083    5.4286    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9482    5.1008    2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930    3.0979    0.6697 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230    3.3724    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    4.6705    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    4.8568    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.7603    3.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489    2.4497    3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    2.2834    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -1.5659   -0.2343 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -1.7310   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -3.2515   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -1.9886   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.7416   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.4712   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2914    3.0244   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1488    3.4062    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2745    6.3644    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9962    5.5763    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927    4.9295    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6679    5.9239    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4390    4.1964    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    5.5203    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    5.8641    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    3.9346    4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192    1.6127    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
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 20 44  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

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2024-02-11, 570👍, 0💬