Molecule FYI-1006583

A

Molecule Summary:

ID: FYI-1006583
Names:
InChIKey: DXIIKLIMQSCGKP-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)Nc2ccnc3cc([Cl+]c1ccccc1)ccc23

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006583 Edit

Molecule Structure InChIKey: DXIIKLIMQSCGKP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)CCCC(C)Nc2ccnc3cc([Cl+]c1ccccc1)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006583
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 Cl  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  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
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
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 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006583-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    1.1014   -0.6109   -5.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.3881   -4.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.3387   -3.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.3152   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.7118   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.5319   -3.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    1.2718   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    1.5098   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    2.3513   -3.6496 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2425    3.7421   -3.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    2.4456   -3.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1863    1.4814   -4.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    0.1441   -4.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -0.8103   -5.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -0.4663   -5.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    0.8137   -5.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4606    1.1096   -6.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8742    2.4231   -6.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3692    2.8440   -7.0011 Cl  0  3  0  0  0  0  0  0  0  0  0  0
   15.8731    3.2102   -7.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6155    2.1925   -8.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8442    2.4778   -9.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3604    3.7760   -9.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6304    4.7973   -8.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3748    4.5228   -7.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023    3.4546   -5.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    3.1669   -4.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    1.8377   -4.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9309   -6.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    0.3235   -5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -1.4442   -4.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    0.2528   -5.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -1.3478   -5.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.5802   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.3592   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.3550   -3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.1746   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.7083   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9235   -0.4554   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    0.5837   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9766    0.5279   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6031    4.3824   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    3.7274   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090    2.9793   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881   -0.1910   -4.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281   -1.8319   -5.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617    0.3333   -6.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0473    5.7940   -8.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8295    5.3108   -7.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    4.4825   -5.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    3.9949   -4.5333 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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
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 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
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 26 27  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
$$$$

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2024-01-15, 1685👍, 0💬