Molecule Editor

Molecule ID: FYI-1016682 Edit

Molecule Structure InChIKey: BTFMCMVEUCGQDX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c4ccc3sc1ccccc1n(CCCN2CCC(CCO)CC2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1016682
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  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
 29 28  1  0  0  0  0
 29  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016682-3D
FYIcenter.com

 59 62  0     0  0  0  0  0  0999 V2000
   -2.9969    0.9942    2.0910 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.3405    1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    4.3411   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.8508    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -0.0995   -0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -1.8285    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.8825   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -1.1771    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -2.5414   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.8597    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.0817   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.4600    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -2.3339   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -1.0623    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.8987   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    1.0365   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.4866   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    1.6380    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.0361    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.6374   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -1.3054   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    2.7688    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    2.7642   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.4172    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3286    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -1.6771   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -1.2353    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.3403   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    2.7253   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -2.8603    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.8678   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.4419   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -1.2480    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.1100    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -2.4931   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -3.6022   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -2.8861    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.3166    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -0.0517   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.5515   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.9836    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -3.5225    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.9181   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.8424   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5438    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -2.0722    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.8783   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.5498   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -0.8115    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.2755   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.6619   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    3.2263    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265   -0.0791    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    4.2022    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -2.3068   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -1.5218    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.7973   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    1.6887   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    3.2834   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
$$$$