Molecule FYI-1002871

A

Molecule Summary:

ID: FYI-1002871
Names:
InChIKey: SSUOSVQNPYIPHR-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2SCc3ccccc3

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002871 Edit

Molecule Structure InChIKey: SSUOSVQNPYIPHR-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2SCc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002871
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    6.0621    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002871-3D
FYIcenter.com

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.6978    3.0408   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.8751   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    1.5293   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.3415   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    2.3194    0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    2.1257    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685    1.1474    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    3.1432    3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    3.1493    4.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    3.8835    5.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    3.6768    6.9796 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    4.1129    6.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.2635    7.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    4.6800    7.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640    4.6350    5.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910    5.5150    6.5635 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    4.0986    7.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5158    4.4338    8.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741    4.2422   10.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    4.3197   11.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3089    4.6135   10.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7473    4.8710    9.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    4.7903    8.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.7076    3.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    3.9688    2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    4.1453    1.2719 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    4.4312    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524    4.5791    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021    5.8498   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    6.0035   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2814    4.8891   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239    3.6173   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594    3.4635   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    4.0133   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    2.9900   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    2.2625   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    3.6942   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.9623   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.7181   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    1.4461    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    1.4231   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    0.3380    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    3.1440    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    2.5170    4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    4.1963    5.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    4.9595    7.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1364    3.4164    6.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    3.5355    7.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350    3.9852   10.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6207    4.1221   12.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0116    4.6349   11.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7944    5.1065    9.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2271    4.9637    7.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806    5.3614    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463    3.6063    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797    5.3498    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384    6.7347    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644    6.9940   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9636    5.0087   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054    2.7481   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9808    2.4649    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2544👍, 0💬