Molecule FYI-1001234

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Molecule Summary:

ID: FYI-1001234
SMILES: O=C(CCCCCCC(=O)Nc2ccc(NC(=S)c1ccccn1)cc2)NO

Received at FYIcenter.com on: 2022-04-01

Molecule ID: FYI-1001234 Edit

Molecule Structure SMILES String: O=C(CCCCCCC(=O)Nc2ccc(NC(=S)c1ccccn1)cc2)NO

Download SDF Download SVG Structure in 2D SDF:

FYI-1001234
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   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
   18.1865    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  2  0  0  0  0
 26 12  1  0  0  0  0
 27  2  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001234-3D
FYIcenter.com

 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.6064    0.6197   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.9962   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    2.2978   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    3.1400    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    4.4547    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    5.3211    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    6.6339    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    7.5690    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    8.7616    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    8.5861    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    9.9814    0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   11.2412    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   11.4246   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   12.6672   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   13.7671    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   14.9698    0.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   16.2661    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   16.8439   -0.0921 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   17.1436    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   18.3008    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   19.0004    3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   18.5322    3.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   17.3790    2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   16.6629    1.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   13.6045    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   12.3500    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.2470   -2.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -1.0155   -2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.8564   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    2.0631   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    2.5773    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    3.3504    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    4.9883   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    4.2477    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    4.7603    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    5.5337    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    6.4097    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    7.1550    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    7.8691    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    7.0838   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    9.9717    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   10.6139   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352   12.7611   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   14.8682    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   18.6525    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   19.8937    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644   19.0531    4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356   16.9873    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   14.4229    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   12.2566    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.4383   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -1.0381   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-15, 2867👍, 0💬