Molecule FYI-1002814

A

Molecule Summary:

ID: FYI-1002814
Names:
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002814 Edit

Molecule Structure InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002814
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   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
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002814-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
    3.3928   -2.6726    0.0403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.3471    0.7444 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.8590   -1.8984 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    2.2002   -2.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -0.7365    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.7187    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    2.7498   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    0.2650    2.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    3.5423    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    3.8990   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.9245    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.8107   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -0.0144    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.4946   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9824   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.0508   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.3196   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -1.5597   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    2.6352    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.9176   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -1.4388    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -3.2236   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -2.2661    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -4.0510   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -3.5722    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.8422   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    4.4518   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    4.6059    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3799   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.9903    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    3.6071    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.4851    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    2.0716   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -2.5810   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    1.9299    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    2.1957    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    3.5527    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -0.5325    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.1454    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.4232    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -3.6144   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -1.8930    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -5.0680   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -4.2162    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 734👍, 0💬