Molecule FYI-1005690

A

Molecule Summary:

ID: FYI-1005690
Names:
InChIKey: USQUWNWHXKEUFO-UHFFFAOYSA-N
SMILES: CCc4cc(Nc3ncc(Br)c(Nc2ccc1OCCOc1c2P(C)(C)=O)n3)c(OC)cc4N6CCC(N5CC(N(C)C)C5)CC6

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005690 Edit

Molecule Structure InChIKey: USQUWNWHXKEUFO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4cc(Nc3ncc(Br)c(Nc2ccc1OCCOc1c2P(C)(C)=O)n3)c(OC)cc4N6CCC(N5CC(N(C)C)C5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1005690
FYIcenter.com

 46 51  0  0  0  0  0  0  0  0999 V2000
   14.5494    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.3900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3365    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6888    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9013    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3265    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.8900    0.0000 C   0  0  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  2  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 17  1  0  0  0  0
 28 12  2  0  0  0  0
 28  7  1  0  0  0  0
 29  5  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  2  0  0  0  0
 33  3  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45 37  1  0  0  0  0
 46 45  1  0  0  0  0
 46 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005690-3D
FYIcenter.com

 91 96  0     0  0  0  0  0  0999 V2000
    7.5322    1.8063    0.3510 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -2.2590   -1.7037 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    5.0387   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -4.3976   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -4.2743    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -0.9820   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.1846   -0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8460   -0.7650   -0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    1.1543    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    3.7542    0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    1.9508    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    4.2046    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.1406    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.0312   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384   -1.5768   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.0934   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -0.9769    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    0.1353    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.2085   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.2951    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.9490   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.7956    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6743   -1.2258   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864   -0.8720    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    1.1405    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    3.1046   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -0.2621    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.7944    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    3.7585   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.1034    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.2841    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    5.2105   -2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    3.2804    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -2.1667   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.9868    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.5309    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -3.2743    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -3.2110    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    3.7155    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -3.5544   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -2.8794   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    2.3755    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.9150    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -2.0265    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -5.3274   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -5.5041    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    0.8971   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651   -2.6650   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -1.7823   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7838   -0.0898   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    0.0702    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.5644    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.7873    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    0.3206    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -0.2777   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -1.1490   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    2.2478    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.3181    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    1.8673   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.7227   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5811   -0.6158   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1440   -1.1200   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9739   -2.2746   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195   -0.2997    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8400   -1.9107    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0272   -0.4493    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    3.6268   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4876    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.3827    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.2799    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -1.2084   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.1570   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.2975    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.7679    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    4.7703   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    4.7603   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.2826   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.0640   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -3.6228   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -4.5339   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -3.3239   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -2.7821   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.2921   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -3.9331   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    4.4679    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.0128    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -1.9668    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -6.2796   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -4.9617   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -6.2536    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -5.8284    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 37  1  0  0  0  0
  4 45  1  0  0  0  0
  5 38  1  0  0  0  0
  5 46  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 10 74  1  0  0  0  0
 11 33  1  0  0  0  0
 11 36  2  0  0  0  0
 12 33  2  0  0  0  0
 12 39  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 78  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 31  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  2  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 35 43  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 44  1  0  0  0  0
 39 42  2  0  0  0  0
 39 85  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 43 44  2  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 45 46  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1578👍, 0💬