Molecule FYI-1004638

A

Molecule Summary:

ID: FYI-1004638
Names:
InChIKey: DZSPTDOBIRZCFS-IBGZPJMESA-N
SMILES: Cc5cccc(c4nnc(SCc3cc(=O)n2N[C@H](C1CCCCC1)Sc2n3)[n-]4)c5

Received at FYIcenter.com on: 2023-09-16

Molecule ID: FYI-1004638 Edit

Molecule Structure InChIKey: DZSPTDOBIRZCFS-IBGZPJMESA-N

Molecule Structure SMILES String: Cc5cccc(c4nnc(SCc3cc(=O)n2N[C@H](C1CCCCC1)Sc2n3)[n-]4)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004638
FYIcenter.com

 30 34  0  0  1  0  0  0  0  0999 V2000
   17.8559    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635    8.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6407    9.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    9.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6789    8.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5018    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8941    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9324    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5629    5.5923    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.4166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6955    3.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6324    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2042    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  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 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004638-3D
FYIcenter.com

 53 57  0  0  1  0  0  0  0  0999 V2000
   -0.4023    2.3945    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.0657    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    2.8568    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    2.5425    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    1.4346    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.6300    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.5746   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.4219   -0.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -2.3797   -1.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -2.0729   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -2.9696   -2.0880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667   -4.3151   -2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224   -5.2960   -3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -4.9526   -4.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -5.9815   -5.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -5.6894   -5.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -7.2440   -4.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9449   -8.3612   -5.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -9.5923   -5.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0539  -10.5250   -4.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4610   -9.8635   -2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1505  -10.8388   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2931  -12.0719   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848  -12.7856   -3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947  -11.8539   -4.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115   -9.1118   -4.5390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -7.4625   -4.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -6.5830   -3.7281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.9774   -0.5595 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.9506    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    3.2750    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    2.6072    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.5566    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    3.7239    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    3.1597    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.1919    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -4.8774   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -3.9125   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -3.9491   -4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -8.3580   -5.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589  -10.1577   -6.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886  -10.7897   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1424   -9.0257   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -9.4508   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1184  -11.1446   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562  -10.3352   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8108  -12.7551   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571  -11.7776   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9111  -13.1755   -3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376  -13.6484   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681  -12.3804   -4.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881  -11.6570   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.3204    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  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
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 30 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 531👍, 0💬