Molecule FYI-1001220

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A

Molecule Summary:

ID: FYI-1001220
SMILES: OC(=O)CN1N=NC(=N1)C1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1

Received at FYIcenter.com on: 2022-03-21

Molecule ID: FYI-1001220 Edit

Molecule Structure SMILES String: OC(=O)CN1N=NC(=N1)C1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001220
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.4013    5.9382   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    4.7023   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    4.0966   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    4.0702    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    2.7314    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    1.6442    0.6085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    0.6543    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    1.1547    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4567    0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.3910    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.9090    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.1134    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.3012   -0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.0104    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.9775    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -3.2177    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -4.1141    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -3.7834   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -4.9158   -0.1329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.5529   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.6517   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -0.0035   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -0.7695   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -0.6592   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    0.2134   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.9776    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    0.8676    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    6.3016   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    3.9950    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    4.6844    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.9510    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -3.4765    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -5.0751    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -2.2997   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.6921   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -1.4506   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410   -1.2547   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392    0.2984   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.6582    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    1.4645    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 12 22  1  0  0  0  0
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 26 27  2  0  0  0  0
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  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001220-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.7575   -0.8207    2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.0820    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.8557    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -0.3077   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    0.0010   -0.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.0725   -1.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    0.4846   -1.9907 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.6953   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.4149    0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.1535   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4461    0.9454   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    1.4902   -0.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491    2.0351    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132    1.8900    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    2.4903    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062    3.0624    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    3.6410    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    3.6890    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    4.4371    5.2382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9667    3.1530    4.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    2.5528    3.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8770    1.5331   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2444    1.0603   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753    1.1383   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5462    1.6773   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    2.1375   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8625    2.0710   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -0.2074    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.6389    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.9039   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    0.4406   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    3.0826    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    4.0651    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    3.2043    5.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449    2.1450    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237    0.6398   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8530    0.7830   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5793    1.7393   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493    2.5534    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098    2.4392    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
$$$$

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2022-07-01, 404👍, 0💬