Molecule FYI-1010767

A

Molecule Summary:

ID: FYI-1010767
Names:
InChIKey: HPWZZAFUKOJQNC-UHFFFAOYSA-N
SMILES: COc6ccc(C5=NN(C(=O)CSc3nc1c(cnn1c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]3)C(c4ccc(OC)cc4)C5)cc6

Received at FYIcenter.com on: 2024-07-13

Molecule ID: FYI-1010767 Edit

Molecule Structure InChIKey: HPWZZAFUKOJQNC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc6ccc(C5=NN(C(=O)CSc3nc1c(cnn1c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]3)C(c4ccc(OC)cc4)C5)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1010767
FYIcenter.com

 45 50  0  0  0  0  0  0  0  0999 V2000
    9.8898   15.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9303   14.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   13.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796   12.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885   11.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   10.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167   11.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   12.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    9.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    8.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    5.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    4.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    5.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    5.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    1.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  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  2  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
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 21 20  1  0  0  0  0
 21  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  2  0  0  0  0
 42 31  1  0  0  0  0
 42 28  2  0  0  0  0
 43 42  1  0  0  0  0
 43 25  2  0  0  0  0
 44 27  2  0  0  0  0
 45 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010767-3D
FYIcenter.com

 72 77  0     1  0  0  0  0  0999 V2000
    2.1891   -1.7517    3.5674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4870    0.3179 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    1.0265    3.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.2281   -2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    2.4945   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -2.3688   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371   -1.4681    1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -0.3981   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    1.5216    1.9717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    1.3248    1.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.0499   -0.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -2.0762    1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.8912    1.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.2104   -2.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033   -2.9658   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    2.5183    1.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9482    3.1418    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.1882    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.9061    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    2.2675    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    0.8557    2.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.4539   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.7944    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.1272    3.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    1.8730    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    2.7382   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.8903   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.2308   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.7788   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.9494    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    2.8145   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    2.4200   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.9180    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -2.0373   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -2.2000   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.9174   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -2.2286   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.3018   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.3645    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -1.3375   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.6521   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -2.2318    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.2049   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -0.2133   -3.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    2.9850   -2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    3.2694    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    3.3132   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    4.1090    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.4749   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    2.1563    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -0.1722    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.1653    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    1.5065    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.0382   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.5515   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.1489   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    1.6427    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    3.1852   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -2.0791    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.4371   -3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.8784    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.9691   -2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.6040    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.7533   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -0.6200   -4.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.6192   -4.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -1.0262   -3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    4.0231   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    2.3266   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460    2.9774   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -3.6667    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -2.9342   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 33  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4 29  1  0  0  0  0
  4 44  1  0  0  0  0
  5 32  1  0  0  0  0
  5 45  1  0  0  0  0
  6 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 33  1  0  0  0  0
 12 37  1  0  0  0  0
 12 59  1  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 38  2  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  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 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 38 60  1  0  0  0  0
 39 42  1  0  0  0  0
 39 61  1  0  0  0  0
 40 43  2  0  0  0  0
 40 62  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 63  1  0  0  0  0
 43 64  1  0  0  0  0
 44 65  1  0  0  0  0
 44 66  1  0  0  0  0
 44 67  1  0  0  0  0
 45 68  1  0  0  0  0
 45 69  1  0  0  0  0
 45 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1338👍, 0💬