Molecule FYI-1004564

A

Molecule Summary:

ID: FYI-1004564
Names:
InChIKey: LDQFXDBMWXNHLR-UHFFFAOYSA-N
SMILES: COc3cc(N2CCN(N1CCN(C)CC1)CC2)ccc3Nc5ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n5

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004564 Edit

Molecule Structure InChIKey: LDQFXDBMWXNHLR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(N2CCN(N1CCN(C)CC1)CC2)ccc3Nc5ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004564
FYIcenter.com

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   14.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   16.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   16.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   14.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993   14.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   13.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   14.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   16.8003    0.0000 Cl  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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 15 18  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 17 24  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004564-3D
FYIcenter.com

 81 85  0     0  0  0  0  0  0999 V2000
   -7.4160    1.0325    0.2008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471   -3.4055   -0.3076 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    4.8091    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -4.8497   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769   -2.8317   -0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -0.3094    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.3932   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0165   -0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -1.8102    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.2359   -0.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -0.4640    0.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    1.3900   -0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341    3.5229   -0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -0.2391   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    0.9181    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -0.4470    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -1.6002   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -0.1160   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.0816    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205   -0.6087    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7616   -1.7634   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.5744   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781   -1.9600    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.9282   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    0.7766   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    3.4842   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.3326   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    2.6864   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -2.8227   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -2.6949    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.6898   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594   -3.3314   -3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -3.2447   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -1.3247    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    5.1595    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.5294    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    0.8992    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.7890    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9936    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -1.6235    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    1.6478   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    2.9667   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -1.1532   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    0.6033   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.8066    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.8991    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050    0.4863    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097   -1.2641    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -2.5015   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -1.5459   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.0446   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0188   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.0362    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.2899    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380    0.2889    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5735   -0.6899    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501   -2.6964   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -0.9413   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1089   -2.8816   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3234   -1.1178   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700   -2.0411    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    3.5642    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.2819   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.6827   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    4.2439   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -1.7304   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -4.4256   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -3.0075   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -2.9496   -3.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -4.3317   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.7940   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -2.9223   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    6.2444    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    4.8711    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    4.6834    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -4.5994    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -0.9103    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.2723    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -3.6430    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.2070    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828    3.6443   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 26  1  0  0  0  0
  3 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 65  1  0  0  0  0
 11 34  1  0  0  0  0
 11 37  1  0  0  0  0
 11 77  1  0  0  0  0
 12 31  1  0  0  0  0
 12 37  2  0  0  0  0
 13 31  2  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 25 27  2  0  0  0  0
 25 63  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 66  1  0  0  0  0
 30 34  1  0  0  0  0
 30 36  2  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 38  2  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 39  1  0  0  0  0
 36 76  1  0  0  0  0
 37 41  1  0  0  0  0
 38 40  1  0  0  0  0
 38 78  1  0  0  0  0
 39 40  2  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 42  2  0  0  0  0
 42 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1536👍, 0💬