Molecule FYI-1003059

A

Molecule Summary:

ID: FYI-1003059
Names:
InChIKey: IJVCBRUDDVRMGK-CTYIDZIISA-N
SMILES: N#Cc3cc(c2cc(N[C@@H]1CC[C@@H](O)CC1)cnc2N)ccc3O

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

Molecule ID: FYI-1003059 Edit

Molecule Structure InChIKey: IJVCBRUDDVRMGK-CTYIDZIISA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@@H]1CC[C@@H](O)CC1)cnc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003059
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   10.9120    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  0  0  0  0
 10  9  1  6  0  0  0
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 12 11  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
 10 23  1  0  0  0  0
 10 19  1  0  0  0  0
 21 24  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003059-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    1.9185    0.3119    1.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.1921    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.1062    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.2686    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    1.2490   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    2.5071   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    3.5105    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    4.7175   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    5.5616    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    6.6403    1.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7984    6.0839    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407    5.4566    3.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2478    6.3296    4.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2223    7.2765    4.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    7.0638    3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    7.6134    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    4.8632   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.9476   -2.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    2.7931   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    1.8797   -3.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.0026   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.1638   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.1042   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -2.2317    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2234    3.3278    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487    5.5473    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253    7.2176    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265    6.9040    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1370    5.3388    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    5.2385    3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    4.4968    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    5.6983    5.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4821    7.8291    3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164    7.9095    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    6.3935    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791    8.5049    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    7.9588    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319    5.7566   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036    2.3354   -3.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    1.4893   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -0.1041   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -2.1042   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740   -2.9419   -0.5464 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 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  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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2023-05-31, 1286👍, 0💬