Molecule FYI-1006696

A

Molecule Summary:

ID: FYI-1006696
Names:
InChIKey: VGAIFJHBSGPLLE-UHFFFAOYSA-M
SMILES: CCCCCCOC(=O)n6c4c(C(=O)c3cc(CC)c(N2CCC(N1CCOCC1)CC2)cc3C4(C)C)c5ccc(C#N)cc56.O=P(=O)[O-]

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006696 Edit

Molecule Structure InChIKey: VGAIFJHBSGPLLE-UHFFFAOYSA-M

Molecule Structure SMILES String: CCCCCCOC(=O)n6c4c(C(=O)c3cc(CC)c(N2CCC(N1CCOCC1)CC2)cc3C4(C)C)c5ccc(C#N)cc56.O=P(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1006696
FYIcenter.com

 49 53  0  0  0  0  0  0  0  0999 V2000
   14.1755   12.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630   13.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   12.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382   13.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   12.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   11.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382   10.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   11.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630   10.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    9.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879    9.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879   10.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755   11.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    8.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    7.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    6.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    7.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    9.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   10.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   11.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   12.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   14.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   14.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   13.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   12.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465   12.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   11.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   13.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   13.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   14.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    9.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133    9.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    9.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    9.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    8.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    7.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    1.3315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813    0.2911    0.0000 O   0  5  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  3  0  0  0  0
 33 23  1  0  0  0  0
 33  5  1  0  0  0  0
 34 33  2  0  0  0  0
 35 21  1  0  0  0  0
 36 21  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006696-3D
FYIcenter.com

 95 99  0  0  0  0  0  0  0  0999 V2000
    1.8415   -3.1700    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -2.4213   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -3.2818   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -2.5282   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -2.0363   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -3.1274   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -4.0888   -0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453   -4.3179   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -3.6753   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0122   -5.5568   -1.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -6.2793   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -7.4231   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021   -8.3583   -3.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -9.3854   -3.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297   -7.9929   -4.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -8.8253   -5.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -8.5637   -6.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -9.5192   -7.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982  -10.9419   -7.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -7.4061   -6.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -6.9701   -6.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -7.2421   -8.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -6.0214   -8.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -5.6120   -8.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -6.5536   -8.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -7.3025   -9.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -6.4747  -10.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -5.9136  -10.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -5.0839   -9.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -5.8651   -8.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -5.3688   -6.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -6.5584   -6.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -6.5676   -5.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -6.8320   -4.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -5.8613   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -6.0174   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -4.4897   -3.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863   -7.4794   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999   -8.4193   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -8.1978   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9930   -7.0434    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919   -6.8348    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   -6.6901    2.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098   -6.0905    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135   -6.3199   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    2.2340    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    2.7453    0.0491 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    2.3262   -1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    1.5150    0.5178 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.5256    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -4.0657    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -3.4708   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -2.0888    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -1.5254   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -3.6014   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -4.1995   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.6615   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -3.1707   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -1.2986   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -1.5163   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -3.6828    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -2.6999    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -9.7168   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -9.0709   -8.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -9.6250   -7.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873  -10.9631   -7.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820  -11.5295   -8.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254  -11.4341   -6.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -8.1238   -8.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -7.4188   -8.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -6.1879  -10.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -5.1772   -8.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -4.6496   -8.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -8.1153   -9.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -7.8082   -9.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -7.1233  -11.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -5.6730  -11.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -4.7194   -9.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -4.2114   -9.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -6.6432   -7.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -5.1997   -7.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -5.1146   -6.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -4.4867   -6.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -7.4083   -5.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -6.2583   -5.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -5.6373   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -7.0787   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -5.5128   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -5.6796   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879   -4.5806   -4.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -3.7022   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -4.1010   -4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -9.3312   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -8.9458   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -5.1956    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6  7  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  2  0  0  0  0
 16 63  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  2  0  0  0  0
 39 40  2  0  0  0  0
 39 93  1  0  0  0  0
 40 41  1  0  0  0  0
 40 94  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  2  0  0  0  0
 42 43  3  0  0  0  0
 44 45  1  0  0  0  0
 44 95  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1480👍, 0💬