Molecule FYI-1003554

A

Molecule Summary:

ID: FYI-1003554
Names:
InChIKey: ZIQOJWBCDKUWJQ-UHFFFAOYSA-N
SMILES: COc5ccc(C(Cn3cnc2c1NC(=O)CSc1sc2c3=O)N4CCCC4)cc5

Received at FYIcenter.com on: 2023-07-01

Molecule ID: FYI-1003554 Edit

Molecule Structure InChIKey: ZIQOJWBCDKUWJQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5ccc(C(Cn3cnc2c1NC(=O)CSc1sc2c3=O)N4CCCC4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003554
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.0282    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158    7.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    4.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    3.6905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.9694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    6.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986    2.3139    0.0000 C   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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 14  2  0  0  0  0
 24 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  2  0  0  0  0
 26  9  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  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003554-3D
FYIcenter.com

 52 56  0     1  0  0  0  0  0999 V2000
    2.9987   -2.2016    1.2854 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -1.0557    1.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -2.8715    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.6454    0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    1.9391   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -1.4115   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.1295   -0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.3374   -1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.8143   -0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.9625   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7527   -1.1474    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -2.8556   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570   -2.0168    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -3.1415   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4328   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.5398    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.0543    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    1.4053   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -1.9257    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.0642   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.4840    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.4247   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    2.4338    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.7850   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    3.2992    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.1974   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -1.0921    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -0.2496    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    0.9382   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    5.4722   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -1.4388    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.4626    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -0.0961    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -3.1624   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.4209    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085   -1.4464   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -2.4031    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -3.1203   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -4.1249    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.9886   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -2.5195   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.3935    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.0231   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.4671   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    2.8286    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    3.3994   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.5277   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.9741   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    0.0881    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    5.3516   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    5.3115   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    6.5118    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 2945👍, 0💬