Molecule FYI-1004297

A

Molecule Summary:

ID: FYI-1004297
Names:
InChIKey: XBFLYZSDSMLXHS-UHFFFAOYSA-N
SMILES: COCc3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004297 Edit

Molecule Structure InChIKey: XBFLYZSDSMLXHS-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004297
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8422   16.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   15.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   13.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   12.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   10.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   10.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    8.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    7.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    5.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    6.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   11.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   12.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   13.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   13.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   14.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    8.9262    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 19  7  1  0  0  0  0
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 20  4  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004297-3D
FYIcenter.com

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.9389   -1.1797   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.0123    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0386    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.1390    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.3793    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    1.4382    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    0.2547    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    0.2635    1.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.4811    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9825    1.1568    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448    1.6162    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1653    1.2986    2.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6652    0.5405    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.2314    1.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4909   -0.5276    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8686   -0.8336    0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699   -0.9967   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3383   -0.7152   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5223   -1.2245   -1.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8043    0.0732    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856    0.3948    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.9765    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -1.0340    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.4817   -1.4871 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    4.5763    2.2938    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    2.4080    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262   -0.6448    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735    2.1181    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673    2.0353    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4725    2.2187    3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4955   -0.4785    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2603   -1.4037   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9377   -1.8008   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086   -1.0374   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -1.8989    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -1.9999    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    1.3275   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
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 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1287👍, 0💬