Molecule FYI-1008141

A

Molecule Summary:

ID: FYI-1008141
Names:
InChIKey: HHNBMAQNFDHIRH-UHFFFAOYSA-N
SMILES: O=C(Cc2cn1ccsc1n2)Nc4nc(c3ccc[nH]3)cs4

Received at FYIcenter.com on: 2024-04-18

Molecule ID: FYI-1008141 Edit

Molecule Structure InChIKey: HHNBMAQNFDHIRH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Cc2cn1ccsc1n2)Nc4nc(c3ccc[nH]3)cs4

Download SDF Download SVG Structure in 2D SDF:

FYI-1008141
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    3.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    5.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    5.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325    6.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396    7.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3396    8.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9702    8.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  2  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008141-3D
FYIcenter.com

 33 36  0     0  0  0  0  0  0999 V2000
   -6.0069   -1.3401   -1.4008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.8855    0.0067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.2594   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -0.3921    0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.3427   -1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    1.8561   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -0.6118    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.3527   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.8253    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.7027   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    0.3817    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.3772   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.9664   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -1.1408    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223   -0.6685    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.4990    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.5446   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -1.7196    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.9959   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.7963    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.8831    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -2.7644    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.2993   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    2.4084    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.5470    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392   -1.2175    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.8535   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -2.3554    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.2320    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -2.3796   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    2.1640    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -2.0466    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.8426    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1602👍, 0💬