Molecule FYI-1007368

A

Molecule Summary:

ID: FYI-1007368
Names:
InChIKey: IRETWQFJLRUGJK-UHFFFAOYSA-N
SMILES: Cc2cccc3sc(NC(=O)C(C)c1ccc(CC(C)C)cc1)nc23

Received at FYIcenter.com on: 2024-02-18

Molecule ID: FYI-1007368 Edit

Molecule Structure InChIKey: IRETWQFJLRUGJK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cccc3sc(NC(=O)C(C)c1ccc(CC(C)C)cc1)nc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007368
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   14.0155    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8031    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5906    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    5.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.6304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    8.3081    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  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 17  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007368-3D
FYIcenter.com

 49 51  0     1  0  0  0  0  0999 V2000
    2.6441    0.3178    2.0147 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -2.0761   -1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -1.1206    0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.4908   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    2.6440   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049    1.1589   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    0.2260   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -2.4073    0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3875   -1.4860    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.3086   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.0785    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    3.1129    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    2.8704   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -1.1703   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -0.9400    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -3.8152   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -1.8487   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.4993    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.2347   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.7598    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.4771   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    1.5167    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    1.2298   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    1.7419    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.0486   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    3.2371   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    0.8574   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    1.0339    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -2.5495    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -0.0759   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    0.3356    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    2.6656    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    2.8882    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    4.1992    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    3.9447   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    2.4250   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    2.4706   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -1.5835   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -1.1760    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -4.2507    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -3.8078   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -4.4800    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.0056    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.9197    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    1.4222   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    2.3253    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.6230   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7797   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -0.7079   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

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2024-02-28, 192👍, 0💬