Molecule FYI-1004389

A

Molecule Summary:

ID: FYI-1004389
Names:
InChIKey: NUCXODSTNCMGJR-UHFFFAOYSA-N
SMILES: Cc4csc(c3nc2sc1CCCc1c2c(=O)[nH]3)n4

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004389 Edit

Molecule Structure InChIKey: NUCXODSTNCMGJR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4csc(c3nc2sc1CCCc1c2c(=O)[nH]3)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004389
FYIcenter.com

 19 22  0  0  0  0  0  0  0  0999 V2000
   11.0910    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    3.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    4.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    3.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    0.7601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    1.0512    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  2  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  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17  5  2  0  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004389-3D
FYIcenter.com

 30 33  0     0  0  0  0  0  0999 V2000
   -2.1607   -2.1326    0.0323 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.8743   -0.0106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.6988    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.1944    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.1723    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.7063   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    0.3023    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.2494    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.3190   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -1.1381    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -0.9949    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.3849    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.8813    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.5452    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.1285    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -0.3035   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    0.2122   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.1617   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    1.1747   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.6846    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    2.0507   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    0.6125    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    0.3848   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.8499   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -1.4212    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.9513    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -1.7650   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    1.5660   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    2.0175    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.7091    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1982👍, 0💬