Molecule FYI-1002366

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A

Molecule Summary:

ID: FYI-1002366
Names:
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)c1cncn1[C@H](C)c2ccccc2

Received at FYIcenter.com on: 2023-03-08

Molecule ID: FYI-1002366 Edit

Molecule Structure InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N

Molecule Structure SMILES String: CCOC(=O)c1cncn1[C@H](C)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002366
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    3.1147   11.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    9.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    6.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    7.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    6.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    6.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    9.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   12.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   14.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    7.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    7.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    6.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    5.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    4.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    9.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   12.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   11.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   14.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   15.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   14.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002366-3D
FYIcenter.com

 34 35  0     1  0  0  0  0  0999 V2000
   -3.1649    0.5864    0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.4831   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.1531   -0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.5448    1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -0.4693   -1.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9284    0.2633   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.4411   -2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -0.8841    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.1385    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    1.5302    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.3186   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -1.7672    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.0919   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    2.2154    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.3666    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.6336    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    1.5741   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    1.9720    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    0.3017   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.3216   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.9397   -2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -1.8051   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.5394    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.9954    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.3068   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.8888    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    3.2016    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.0871    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.1667    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    2.4492   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    1.1571   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474    2.7274    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    1.1011    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    2.3725    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2023-04-04, 913👍, 0💬