Molecule FYI-1003328

A

Molecule Summary:

ID: FYI-1003328
Names:
InChIKey: OHEBCMNTJPKYIM-SHTZXODSSA-N
SMILES: N#Cc3cc(c2cnc(N[C@H]1CC[C@H](O)CC1)c(O)c2)ccc3O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003328 Edit

Molecule Structure InChIKey: OHEBCMNTJPKYIM-SHTZXODSSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cnc(N[C@H]1CC[C@H](O)CC1)c(O)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003328
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 20  2  0  0  0  0
 23 15  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003328-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
   19.0066    9.5715   -2.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488    8.6911   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2653    7.6557   -2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9114    7.9702   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010    6.9939   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847    7.3229   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    6.4084   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    6.6514   -0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338    7.8854   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    8.2569   -0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9675    7.4068    0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7736    7.5818    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    6.8585    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    7.3407    3.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1066    6.6149    4.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    7.1743    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091    7.8550    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097    8.8450   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003   10.0778   -2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334    8.5781   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2971    5.6847   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6436    5.3553   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6195    6.3377   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9349    6.0128   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589    9.0004   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9335    5.4033   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    9.2150   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    6.3508    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    8.6506    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975    7.2107    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    7.0193    3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402    5.7752    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    8.3970    3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    5.6739    3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    7.5868    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    6.1079    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    8.9427    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    7.6529   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348    9.9480   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5126    9.3602   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609    4.8923   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9010    4.3288   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0261    5.0485   -2.8398 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 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1558👍, 0💬