Molecule FYI-1001001

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Molecule Summary:

ID: FYI-1001001
SMILES: C#CC#CCN1NC(C(O)[NH2+]CC(C)(C)C)C2CC=CC=C21

Received at FYIcenter.com on: 2021-09-24

Molecule ID: FYI-1001001 Edit

Molecule Structure SMILES String: C#CC#CCN1NC(C(O)[NH2+]CC(C)(C)C)C2CC=CC=C21

Download SDF Download SVG Structure in 2D SDF:

FYI-1001001
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   11.9480    8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786    7.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4248    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3719    0.0000 C   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  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 22  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001001-3D
FYIcenter.com

 48 49  0  0  1  0  0  0  0  0999 V2000
   10.7918    0.0994    3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    0.0887    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    0.0649    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    0.0551    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    0.0437    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    0.2019   -1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    1.4894   -1.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    1.2753   -3.3608 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0091    1.9023   -3.8015 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1162    1.3318   -3.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    1.8564   -5.2568 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2789    2.2925   -6.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805    1.9504   -7.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.4308   -7.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    2.5460   -8.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.5469   -8.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -0.2210   -3.6191 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3206   -0.9937   -4.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -2.4739   -4.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221   -2.9753   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -2.1182   -2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -0.8039   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053    0.1129    4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.8689    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.8951    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452    1.9937   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    1.8306   -3.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    2.9707   -3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973    0.6909   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665    0.9257   -5.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.4437   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    3.3718   -6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    1.7906   -5.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -0.0303   -7.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -0.0691   -7.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646    0.2102   -8.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    2.1001   -8.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    2.3636   -9.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    3.6283   -8.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8560    2.0931   -7.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    3.6274   -7.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.3745   -9.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.3168   -4.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715   -0.7132   -4.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -0.7770   -5.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740   -3.1310   -5.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -4.0541   -3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -2.5724   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  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
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
$$$$

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2022-04-02, 2539👍, 0💬