Molecule Editor

Molecule ID: FYI-1005449 Edit

Molecule Structure InChIKey: NKVAOVHVGQNSIX-SUYWFOPPSA-N

Molecule Structure SMILES String: CC(NC1CCCNC1)c2ccccc2N6CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C5Cc4ccccc4CN5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1005449
FYIcenter.com

 45 50  0  0  0  0  0  0  0  0999 V2000
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    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
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    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
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  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
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 39 42  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005449-3D
FYIcenter.com

 90 95  0  0  1  0  0  0  0  0999 V2000
    0.1810   -3.3298    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -3.2365    1.2025 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6665   -2.3616    0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.8923    0.6746 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4452   -0.1093    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.1050    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.1018    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.0467    2.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.1755    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -3.1294    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -3.2720    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -3.1057    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.8928    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.8403   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -2.8987   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -2.5791   -1.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -1.7244   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.7836   -3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -1.4842   -3.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.9131   -4.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.1959   -5.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.5864   -5.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8183   -0.9284   -6.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.0482   -7.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -2.1427   -8.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -2.1818  -10.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -1.1302  -10.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -1.1528  -11.9206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.0469   -9.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.0017   -8.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -3.0660   -5.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -3.8434   -4.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -3.3849   -4.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -5.3795   -5.1962 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6227   -6.2555   -4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -7.2981   -6.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -8.0449   -6.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -8.9157   -7.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -9.0377   -8.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -8.3527   -8.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -7.5143   -7.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -6.8672   -6.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -5.4649   -6.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -2.2516   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -3.2482   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.3201    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -2.5216    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -4.2673    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -4.2465    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -2.6775    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.7021    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.8776   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.5423   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.0357    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.6521    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.9924    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -0.7344    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.6541    3.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.8198    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.6602    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -3.4613    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -3.1320    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -2.7484   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -2.7042   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3735   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0741   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -0.2878   -4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    0.0307   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -1.2749   -4.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.1442   -6.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -1.3191   -6.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.9508   -8.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -3.0204  -10.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.7762   -9.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.8674   -7.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -3.5627   -6.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -5.7435   -4.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122   -5.6214   -4.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -6.8103   -4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -7.9687   -5.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -9.4921   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -9.6783   -9.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -8.4662   -8.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -6.9177   -7.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -7.4159   -6.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -5.0665   -7.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -2.7698   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -1.5069   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -4.0117   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.7791   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 51  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 62  1  0  0  0  0
 13 14  2  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 19  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 69  1  1  0  0  0
 23 24  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 34 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 37 80  1  0  0  0  0
 38 39  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  2  0  0  0  0
 39 82  1  0  0  0  0
 40 41  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 45  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END
$$$$