Molecule FYI-1003991

A

Molecule Summary:

ID: FYI-1003991
Names:
InChIKey: DASGWGQHQKBROF-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1ccc(N(=O)=O)cc1)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003991 Edit

Molecule Structure InChIKey: DASGWGQHQKBROF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1ccc(N(=O)=O)cc1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003991
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   18.2339    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8416    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2721    4.0856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3104    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0568    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264    1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    1.6740    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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 23  8  1  0  0  0  0
 24  7  1  0  0  0  0
 25 24  2  0  0  0  0
 25  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003991-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
   -3.2288   -1.4206    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.7930    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.2085    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.7464    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.2727    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.7777    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.2940   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8364   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    1.7164    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    1.8672    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.0819   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    0.9008   -1.1859 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176    0.6088   -2.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9007    0.4916   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   -0.7482   -3.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399   -0.8649   -4.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920    0.2688   -5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    0.1465   -5.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445   -0.9776   -6.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9854    1.1728   -6.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6692    1.5161   -5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    1.6230   -4.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    0.3964   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.7099   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -1.2106   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -0.7419   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.2627   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.9590    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.4866    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.3088   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.5692    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.5308    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    1.5590    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    1.4271   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -0.3109   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -1.6350   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198   -1.8385   -4.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947    2.4081   -5.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    2.6012   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.1269   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -1.9973   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2592👍, 0💬