Molecule FYI-1012489

A

Molecule Summary:

ID: FYI-1012489
Names:
InChIKey: HYVKOCQIFYVVCR-UHFFFAOYSA-N
SMILES: O=C3CCCCC(=O)OCCOCCOC(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)OCCOCCO3

Received at FYIcenter.com on: 2024-09-10

Molecule ID: FYI-1012489 Edit

Molecule Structure InChIKey: HYVKOCQIFYVVCR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3CCCCC(=O)OCCOCCOC(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)OCCOCCO3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012489
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.7005   17.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   16.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   17.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   18.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   19.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   18.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   19.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   18.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   19.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   18.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   17.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   16.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   17.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209   16.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2609   17.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   18.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190   16.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   14.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2609   15.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   13.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   12.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   11.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670   14.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084   13.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   10.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    8.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    6.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    6.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5338   12.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752   11.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006   10.2967    0.0000 O   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012489-3D
FYIcenter.com

 77 79  0  0  0  0  0  0  0  0999 V2000
    2.6709   -0.3011   -1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.0778   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -0.1939   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.3491   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -0.5247   -3.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -0.2285   -5.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245   -1.1133   -6.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.8379   -7.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -2.2063   -6.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -2.5458   -4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333   -3.6859   -5.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336   -3.9780   -3.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5167   -5.0345   -3.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -5.2692   -2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123   -6.1284   -1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7514   -6.3999   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701   -7.2376   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303   -5.7574    0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668   -4.7321    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -4.3979   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205   -3.0961   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -2.2082    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968   -2.7342    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -3.9636    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085   -0.7533    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5626    0.2964    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    0.0446    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011    1.0614    2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482    2.3357    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007    2.6583    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.6301    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    3.1951    3.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276    3.8976    4.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6543    4.5738    5.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    3.8381    4.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.8324    3.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    2.7278    3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    1.6204    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    1.6653    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.9147    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    0.7380    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -1.2829   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    0.2074   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    1.3838   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.3978   -3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -1.5686   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.3744   -3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.7946   -5.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.2386   -5.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881   -2.9014   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -1.6745   -4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -3.3858   -5.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108   -4.5690   -5.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4265   -4.7246   -4.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106   -5.9363   -4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   -5.7787   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -4.2865   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4996   -5.9924    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -5.1062   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889   -2.7956   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   -2.1397    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493   -4.2562    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6366   -0.5561    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.5962   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045   -0.9585    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0709    0.7991    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    3.6918    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252    1.8838   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8769    3.0799    3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    1.8485    3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017    3.1309    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    3.6598    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.5138    4.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.6865    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    1.1647    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599   -0.0707    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    1.5061    0.4000 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 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  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
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 41  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1346👍, 0💬