Molecule FYI-1002935

A

Molecule Summary:

ID: FYI-1002935
Names:
InChIKey: LLIPPLNBWFRKIA-UHFFFAOYSA-N
SMILES: CC(=O)NCCc3cn(CCNS(=O)(=O)c1ccc(C)cc1Cc2ccc(C)cc2)c4ccccc34

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002935 Edit

Molecule Structure InChIKey: LLIPPLNBWFRKIA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc3cn(CCNS(=O)(=O)c1ccc(C)cc1Cc2ccc(C)cc2)c4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002935
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
   17.2311    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6814    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0814    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    5.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4436    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4436    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560    0.0000    0.0000 C   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  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  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
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29  4  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002935-3D
FYIcenter.com

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0144   -2.9534    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.8372    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -2.9231    0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -2.6315    2.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -2.5292    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -1.0952    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.9985    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.9878    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -1.5525    1.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0263   -2.3291    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926   -3.7391    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8822   -4.5142    0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5217   -6.1286    0.0516 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -6.6077   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069   -6.7740    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -5.9655   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4558   -5.3573   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721   -5.1757   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -5.6214   -3.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -5.4487   -4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -6.2330   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -6.3793   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -6.8948    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907   -8.3882    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -9.3464   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012  -10.6744   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449  -11.0664    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642  -12.4028    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630  -10.1578    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -8.8303    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -0.2450    2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    0.6362    2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    1.9327    2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334    2.3328    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    1.4434    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225    0.1297    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -3.1347    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.0243    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.7905    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -2.6051    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -3.1956    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -2.9182    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.4578    3.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -0.6970    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -2.9715    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444   -2.3703    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5653   -1.7710    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   -3.6369    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704   -4.2794    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478   -4.6072    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4653   -5.0011   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -4.6887   -4.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -4.8296   -4.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -4.9511   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -6.4209   -4.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -6.5800   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -6.4998    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -6.4198    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -9.0683   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903  -11.3846   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266  -12.9107   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811  -12.2566    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129  -13.0504    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554  -10.4575    2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -8.1230    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538    0.3331    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    2.6403    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    3.3512    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    1.7727    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  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 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1196👍, 0💬