Molecule FYI-1003972

A

Molecule Summary:

ID: FYI-1003972
Names:
InChIKey: GSEUWDLVOXQHMY-UHFFFAOYSA-N
SMILES: N#Cc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

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

Molecule ID: FYI-1003972 Edit

Molecule Structure InChIKey: GSEUWDLVOXQHMY-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003972
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.5340   11.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   10.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842   10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    8.6318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    8.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    6.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003972-3D
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.9335    0.1133   -1.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0067   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.1290   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.2959    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.2235    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.2749   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.3128   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -1.8708    0.2062 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -1.7197    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -0.6132    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916   -0.9886    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236   -2.3025    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493   -3.2339    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -4.6124    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3859   -5.4761    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6785   -5.0116    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7067   -5.8780    0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9531   -5.3895    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307   -4.0523    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1653   -3.1603    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8583   -3.6277    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7500   -2.7556    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -2.8320    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7254   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.6526   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.6969    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    0.5810    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.5328    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -0.1773   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -5.0351    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339   -6.5412    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483   -6.1294    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490   -3.7132    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584   -2.1020    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074   -1.6868    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.1277   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.0010   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1513👍, 0💬