Molecule FYI-1003076

A

Molecule Summary:

ID: FYI-1003076
Names:
InChIKey: FSJRGVFLEPIRAA-HDJSIYSDSA-N
SMILES: N#Cc3cc(c2ccc(N[C@H]1CC[C@H](O)CC1)nc2N)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003076 Edit

Molecule Structure InChIKey: FSJRGVFLEPIRAA-HDJSIYSDSA-N

Molecule Structure SMILES String: N#Cc3cc(c2ccc(N[C@H]1CC[C@H](O)CC1)nc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003076
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 N   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
   12.1244    2.1000    0.0000 C   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
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
    2.4248    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
    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  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  1  1  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 11 19  1  0  0  0  0
 21 24  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003076-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   18.8639    6.7100   -2.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0251    7.3569   -2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    8.1078   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7025    8.1205   -2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5751    8.7979   -3.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    8.7264   -2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    7.5428   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    7.4544   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303    8.5303   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    8.3724   -0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    9.2143   -0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8923    8.8264   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    9.4285   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    9.0419   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2703    9.6182   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    9.5083    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    8.9478    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1163    9.6709   -1.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3011    9.7598   -2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4848   10.9821   -3.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7623    9.4956   -4.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0029    9.5215   -5.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0799    8.8105   -4.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2730    8.7974   -5.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    7.5796   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    6.6628   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4436    6.5287   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399    8.3689    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   10.2782   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    7.7341   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    9.1422   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    9.0898   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809   10.5205   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    7.9525   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   10.5835   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    9.1998    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   10.6046    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    7.8649    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    9.3661    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179   11.5908   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3927   11.3836   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   10.0226   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0957   10.0859   -6.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1795    9.2587   -6.1975 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 19  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
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 28  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 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1723👍, 0💬