Molecule FYI-1003036

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A

Molecule Summary:

ID: FYI-1003036
Names:
InChIKey: RPDSRQIAUGDRPC-ONEGZZNKSA-N
SMILES: CCc1nc(CS/C=C/N)nc(N)c1C(=O)O

Received at FYIcenter.com on: 2023-05-08

Molecule ID: FYI-1003036 Edit

Molecule Structure InChIKey: RPDSRQIAUGDRPC-ONEGZZNKSA-N

Molecule Structure SMILES String: CCc1nc(CS/C=C/N)nc(N)c1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003036
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   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
    3.6373    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003036-3D
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.9634    0.4613    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0869    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.4940   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.8444   -1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -2.4392   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -3.9459   -2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -4.7306   -3.6077 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -6.4072   -3.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -7.3215   -4.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -8.6824   -4.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -1.7581   -3.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.4312   -3.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.1953   -4.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.2670   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.7269   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    2.4660   -1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    2.1832   -2.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.8830    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.4179   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    1.1990   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.6659    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9383    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -4.1726   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -4.3709   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -6.7129   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   -7.0111   -4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -9.0085   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -9.1352   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -0.5565   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.8627   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.5048   -3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  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
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2589👍, 0💬