Molecule FYI-1010738

A

Molecule Summary:

ID: FYI-1010738
Names:
InChIKey: LUABNAGLRWQJCT-UHFFFAOYSA-N
SMILES: O=C(O)CNC(=O)Cc6ccc5oc(c4ccc(NC(=S)Nc3ccc(c2nc1cc(CC(=O)NCC(=O)O)ccc1o2)cc3F)c(F)c4)nc5c6

Received at FYIcenter.com on: 2024-07-10

Molecule ID: FYI-1010738 Edit

Molecule Structure InChIKey: LUABNAGLRWQJCT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CNC(=O)Cc6ccc5oc(c4ccc(NC(=S)Nc3ccc(c2nc1cc(CC(=O)NCC(=O)O)ccc1o2)cc3F)c(F)c4)nc5c6

Download SDF Download SVG Structure in 2D SDF:

FYI-1010738
FYIcenter.com

 52 57  0  0  0  0  0  0  0  0999 V2000
   12.9705   26.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580   27.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580   28.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332   27.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   24.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083   27.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   27.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   24.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   24.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   22.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   21.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   21.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   19.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   16.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    9.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   10.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   14.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   15.4655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   19.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   20.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   22.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   24.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   24.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  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  6  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 31  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  1  0  0  0  0
 45 44  2  0  0  0  0
 45 23  1  0  0  0  0
 46 45  1  0  0  0  0
 47 18  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 49 15  1  0  0  0  0
 50 14  2  0  0  0  0
 51 50  1  0  0  0  0
 51 12  1  0  0  0  0
 52 51  2  0  0  0  0
 52  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010738-3D
FYIcenter.com

 78 83  0  0  0  0  0  0  0  0999 V2000
    9.1011    7.2583   -4.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363    6.1784   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    5.1853   -4.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    5.7810   -3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721    4.7169   -2.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    4.2876   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615    4.6930   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    3.2711   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669    3.8771    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.1471    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    4.6173    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    4.8193    3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995    5.2412    4.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420    5.2684    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3656    5.6586    5.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9574    6.0432    6.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9060    6.3817    7.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2755    6.3083    7.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1823    6.6544    8.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5071    6.2839    8.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1671    4.7893    8.0325 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2636    7.2186    9.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9894    8.6013    9.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4432    9.2236    7.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242   10.5460    8.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1457   11.2776    9.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5915   12.6260    9.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5928   13.5045   10.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9287   14.5873    9.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6259   15.8494   10.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9451   16.7876    9.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6053   18.1358   10.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4238   19.2845    9.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513   19.8788    9.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5275   19.6694    8.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4135   20.8065    7.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710   21.1308    6.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222   20.5163    6.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056   22.1961    5.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   16.4199    8.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8170   15.1618    7.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224   14.3024    8.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   13.0456    8.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7838   10.6767   10.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237    9.3528   10.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7772    8.7744   11.3258 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    5.9953    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9467    6.1183    5.5005 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    5.6597    4.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438    4.9119    2.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336    4.6099    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159    4.1364    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6555    4.3607   -4.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    5.4418   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.6643   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139    4.7885   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    2.6577   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    2.5759   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    3.9633    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.7944    3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    6.0809    6.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568    6.6770    8.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    7.1457    9.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0767    6.8778    9.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3399    8.6937    7.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761   10.9876    7.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9183   16.0867   11.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772   18.4365   10.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6659   18.0253   10.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4024   19.1519    8.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1569   21.6795    8.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6053   20.6000    6.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6171   22.6026    5.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9556   17.1154    7.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137   14.8713    6.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9053   11.2142   11.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    5.4194    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188    3.9486    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 52  2  0  0  0  0
 10 11  2  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  2  0  0  0  0
 15 16  1  0  0  0  0
 15 49  2  0  0  0  0
 16 17  2  0  0  0  0
 16 61  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  2  0  0  0  0
 19 20  1  0  0  0  0
 19 63  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  2  0  0  0  0
 24 25  2  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  2  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  2  0  0  0  0
 30 31  2  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 73  1  0  0  0  0
 40 41  2  0  0  0  0
 40 74  1  0  0  0  0
 41 42  1  0  0  0  0
 41 75  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 76  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 77  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 221👍, 0💬