Molecule FYI-1003055

A

Molecule Summary:

ID: FYI-1003055
Names:
InChIKey: VYMGIYDWURNKAY-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2ccc(NC1CC(CS(N)(=O)=O)C1)nc2N)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003055 Edit

Molecule Structure InChIKey: VYMGIYDWURNKAY-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2ccc(NC1CC(CS(N)(=O)=O)C1)nc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003055
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9443    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    2.1075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8252    0.0000 N   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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 11 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003055-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    3.0892   -1.5500   -3.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.1571   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -0.6211   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    0.6297   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    1.1978   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    2.5210   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694    2.8694   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    4.1243   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    5.0448   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    6.3305   -1.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    7.4734   -0.4542 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4030    8.7520   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    9.1125    0.5994 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5573   10.0910    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   10.4536    2.8722 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   11.4825    3.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    9.2701    3.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109   11.2388    2.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490    7.6103    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    4.7433    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    3.5104    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    3.2862    1.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726    0.4560    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257   -0.7758    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.3158   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -2.5336    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    1.1673   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    2.1687   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133    4.3934   -2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    6.2417   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    7.6005   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    9.4498   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    8.5863   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    9.4491    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    9.6938    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   11.0444    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   11.0738    3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   12.4638    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    7.3962    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    7.0427    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    4.1647    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    2.9183    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    0.8281    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -1.2922    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.9294    0.9348 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 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  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 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2747👍, 0💬