Molecule FYI-1003897

A

Molecule Summary:

ID: FYI-1003897
Names:
InChIKey: YMCYSGYEUBUSSC-FXBPSFAMSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=C(C#N)\\C(N)=O)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003897 Edit

Molecule Structure InChIKey: YMCYSGYEUBUSSC-FXBPSFAMSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=C(C#N)\C(N)=O)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003897
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
   10.9119   18.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   16.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   18.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   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  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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
 25 22  1  0  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
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  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
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  3  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003897-3D
FYIcenter.com

 93 97  0  0  1  0  0  0  0  0999 V2000
    3.3770   -1.1492   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.2593    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    1.1427   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.3081   -1.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.5054   -2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.7297   -3.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    1.7947   -3.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.7124   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    3.5154   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    4.6026   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    5.9192   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    6.5179   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    7.8741   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    8.6613   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    9.9657   -1.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   10.1908   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   11.3401   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   12.6514   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   13.3717    0.1647 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9911   13.2855    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   14.1071    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   15.5496    1.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   16.2705    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   15.6623    0.1745 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3660   17.0965   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   17.6049   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   19.0041   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   20.1446   -1.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   16.7339   -2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   17.3472   -3.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   15.5170   -2.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   14.8340   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   12.3686   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   11.0826   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    8.0430   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    8.8027   -4.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    8.0798   -5.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    6.6874   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    3.3623   -0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.1769    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.9722    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    3.0991    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    2.5674    3.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    3.3424    4.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    3.5047    3.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    4.3339    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    3.6559    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -2.1143   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.3444   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.6887   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   -0.6675   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.2747    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    1.0324   -2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    1.9562   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    4.6417   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    5.9521   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    8.3133    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   10.4045    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    9.3090    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   11.4456    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   11.0855   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   13.2994   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   13.6538    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   12.2464    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   13.9821    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   13.7013    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   16.1235    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   15.9446    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   17.3522    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   15.2389   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   17.7851    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   18.3369   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   16.7485   -4.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   15.2579    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   14.9765   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   13.2168   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   12.2796   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   11.2132   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   10.8995   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    8.8008   -5.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    7.4758   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    7.4573   -5.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    6.1780   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    1.2045    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.9094    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    2.5546    3.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.5235    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    4.3211    4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    2.7841    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    5.3055    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    4.5194    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    4.3845    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    2.8472    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  2  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  3  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  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
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 85  1  0  0  0  0
 43 44  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1079👍, 0💬