Molecule FYI-1010216

A

Molecule Summary:

ID: FYI-1010216
Names:
InChIKey: RMFXHKYKPOFCEW-UHFFFAOYSA-N
SMILES: COc4ccc(Cc3cnc(NC(=O)c2ccc(N1CCOCC1)cn2)s3)cc4

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010216 Edit

Molecule Structure InChIKey: RMFXHKYKPOFCEW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(Cc3cnc(NC(=O)c2ccc(N1CCOCC1)cn2)s3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010216
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    7.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    7.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6235    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0158    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8387    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2693    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5853    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
  2 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010216-3D
FYIcenter.com

 51 54  0  0  0  0  0  0  0  0999 V2000
   12.3021   -4.6212   -2.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4997   -5.6971   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480   -5.4811   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055   -4.3017   -2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118   -4.1972   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -5.2720   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -5.1474   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -5.5007   -2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -4.6972   -3.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740   -5.2743   -4.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -6.5002   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -7.3957   -5.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -7.1540   -6.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -6.1904   -7.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -8.2390   -7.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -8.1358   -8.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -9.1691   -8.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454  -10.2862   -8.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269  -11.3152   -8.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648  -11.7168  -10.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091  -11.6802  -10.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924  -12.4601   -9.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840  -11.9637   -8.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796  -12.0422   -7.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530  -10.2723   -6.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -9.2956   -6.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -7.0407   -3.1274 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -6.4581   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3804   -6.5573   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -4.9406   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -3.7455   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506   -4.3705   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -3.4400   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -3.2590   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -4.1122   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -5.7525   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -3.6643   -4.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -8.2714   -4.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -7.2673   -9.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -9.0619  -10.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920  -12.7470  -10.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164  -11.1120  -10.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481  -12.1003  -11.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846  -10.6516  -10.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828  -12.5702   -7.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551  -10.9314   -8.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592  -13.0888   -7.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318  -11.6398   -6.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756  -11.1156   -6.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -7.3111   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701   -7.4815   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 441👍, 0💬