Molecule FYI-1003028

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A

Molecule Summary:

ID: FYI-1003028
Names:
InChIKey: BEMKHDJLLMJSEK-VQHVLOKHSA-N
SMILES: C=Cc1nc(S/C=C(C)/C(C)CN)nc(N)c1C

Received at FYIcenter.com on: 2023-05-07

Molecule ID: FYI-1003028 Edit

Molecule Structure InChIKey: BEMKHDJLLMJSEK-VQHVLOKHSA-N

Molecule Structure SMILES String: C=Cc1nc(S/C=C(C)/C(C)CN)nc(N)c1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003028
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 S   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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 18  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003028-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    1.8738   -1.6946   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.4771   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.1664   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8608   -3.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    2.0671   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    3.3797   -4.0161 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.1885   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    5.3235   -3.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    6.0547   -5.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    5.9493   -3.1308 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2919    7.3781   -2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    5.9699   -4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.6342   -4.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.3234   -1.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    1.2828   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.6101   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -0.0137   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -1.1635   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -2.6843   -3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.8952   -4.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -2.3254   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    3.7284   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    5.6158   -5.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    7.0881   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    6.0649   -5.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    5.3603   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    8.0671   -3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    7.4040   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    7.7718   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    6.5642   -4.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    6.4583   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    4.1660   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    4.7144   -5.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    2.6002   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    1.0453   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.8810    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -1.9363   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.5902    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1674👍, 0💬