Molecule FYI-1003323

A

Molecule Summary:

ID: FYI-1003323
Names:
InChIKey: YJTTZATZLXRDLS-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cncc(NC1CC(CS(N)(=O)=O)C1)c2)ccc3O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003323 Edit

Molecule Structure InChIKey: YJTTZATZLXRDLS-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cncc(NC1CC(CS(N)(=O)=O)C1)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003323
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.6018   10.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    8.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   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
    3.9648    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266    7.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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  1  0  0  0  0
 11 10  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 14  2  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  6  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003323-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.4427   -1.8277   -3.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.3471   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.6939   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.5540   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.2203   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    2.5028   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.4988    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    4.6915    0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.9340   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6769    4.0369   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    4.2891   -3.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    5.5805   -3.6829 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0390    6.2716   -3.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    6.6102   -5.4039 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0960    8.0273   -5.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    8.3620   -7.1914 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    9.9313   -6.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328    7.5793   -7.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    8.4186   -8.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    5.4862   -5.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    2.8040   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    0.5993    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.6381    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -1.2872    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.5143    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.0073   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    3.3752    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    5.8990   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819    3.6474   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1218    6.2037   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    7.1260   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    5.6065   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    6.3858   -6.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    8.2131   -4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    8.7515   -5.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697   10.0777   -6.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452   10.6693   -7.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    5.7135   -5.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178    4.5379   -5.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    2.0860   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409    1.0625    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.0813    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.8321    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2743👍, 0💬