Molecule FYI-1003900

A

Molecule Summary:

ID: FYI-1003900
Names:
InChIKey: SMCWBOMZWOQBKJ-SOFGYWHQSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=C/C(N)=O)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003900 Edit

Molecule Structure InChIKey: SMCWBOMZWOQBKJ-SOFGYWHQSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=C/C(N)=O)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003900
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
   10.9243   18.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   16.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094   16.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094   14.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   14.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   14.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   16.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   16.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   16.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   18.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   14.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   12.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    9.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    8.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    4.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    9.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   14.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   12.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394   10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    9.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094   10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0042    0.0000 N   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003900-3D
FYIcenter.com

 92 96  0  0  1  0  0  0  0  0999 V2000
    7.8308   -1.5124    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976   -1.0166    2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -0.2390    3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -1.0130    3.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996   -0.3782    4.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -1.2313    5.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -2.4194    5.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -0.9437    5.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.9845    4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    1.6499    4.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    2.8631    5.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.7157    5.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    4.9665    6.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    5.4198    6.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    6.6775    7.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    7.4260    7.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    8.2007    8.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    9.2818    8.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   10.4408    7.9201 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9225   10.9514    7.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   11.7507    8.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   12.8344    9.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   13.3080   10.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   12.3509    9.6335 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2204   13.4392    9.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   14.7368    9.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   15.6943   10.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   16.9646    9.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   15.3949   10.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   11.6096    8.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    8.5651    8.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    7.5974    7.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    4.4928    6.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    4.7337    7.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.1901    7.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.2765    6.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    1.7388    3.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    1.1531    3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    1.9373    2.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    3.2594    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.0623    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    4.2162   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1440    4.7460   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    5.3314    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    4.2483    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028   -2.0276    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -0.6871    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.2191    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065   -0.4309    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -1.8839    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -2.6666    5.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -3.0537    6.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.1923    4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    3.4334    4.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    5.5788    6.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    8.0966    6.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    6.8280    7.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    8.6180    8.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    7.5044    9.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    9.6456    9.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   11.6119    6.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   10.1530    7.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308   12.2083    8.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294   11.0456    9.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   13.6024   10.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883   12.5402   11.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   14.1974   11.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   11.6451   10.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   13.1040   10.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   15.1089    9.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   17.2362    9.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   17.6635    9.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   12.3244    7.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   11.3194    8.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    9.2769    8.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    7.9828    9.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    8.1549    6.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    7.0615    7.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416    4.6616    8.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7087    4.4094    6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    3.1141    7.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    2.5882    6.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072    1.6179    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039    3.6639    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    2.8467    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025    2.1679    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    5.0150   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    3.8576   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    6.0777    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899    5.8637    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    4.7190    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    3.7103    2.3153 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 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  2  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  2  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  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
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2326👍, 0💬