Molecule FYI-1004002

A

Molecule Summary:

ID: FYI-1004002
Names:
InChIKey: QWGPBAAHUVVPIJ-UHFFFAOYSA-N
SMILES: N#Cc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1004002 Edit

Molecule Structure InChIKey: QWGPBAAHUVVPIJ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004002
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 N   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-1004002-3D
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.8937    0.0263   -1.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.0681   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.1625   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.2469   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.1828    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.2888   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.3326   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -1.9056    0.1838 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -1.7322    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.6176    0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   -0.9780    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254   -2.2887    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -3.2114    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899   -4.5857    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   -5.4422    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6772   -4.9594    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7253   -5.8101    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9471   -5.2700    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237   -3.9241    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856   -3.0584    0.9675 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -3.5734    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511   -2.7315    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8303    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -0.7192   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.6539   -2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.6305    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.5231    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.4992    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -0.1785   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999   -5.0098    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535   -6.5046    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7856   -5.9557    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1078   -3.4990    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191   -1.6690    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.0996   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -0.9866   -3.1795 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
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2627👍, 0💬