Molecule FYI-1002534

A

Molecule Summary:

ID: FYI-1002534
Names:
InChIKey: FKGFEJVOLZNGPU-ZOWNYOTGSA-M
SMILES: O=C[O-].Cn5c(=O)ccc4ccc(F)c(CCNC[C@H]3CN(c2cnc1OCC(=O)Nc1n2)C(=O)O3)c45

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002534 Edit

Molecule Structure InChIKey: FKGFEJVOLZNGPU-ZOWNYOTGSA-M

Molecule Structure SMILES String: O=C[O-].Cn5c(=O)ccc4ccc(F)c(CCNC[C@H]3CN(c2cnc1OCC(=O)Nc1n2)C(=O)O3)c45

Download SDF Download SVG Structure in 2D SDF:

FYI-1002534
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
   18.7784    5.7460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4784    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7784    8.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    3.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    2.3365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    4.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    5.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    8.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999    9.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   11.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639    8.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528   10.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598   11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2211   12.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2281   13.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5739   13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9126   11.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2584   11.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9056   11.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   13.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   12.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    2.2786    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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
 14 13  1  0  0  0  0
 15 13  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  6  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  2  0  0  0  0
 25 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  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
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 35  2  0  0  0  0
 36 26  1  0  0  0  0
 37 15  2  0  0  0  0
 37  5  1  0  0  0  0
 37 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002534-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
    0.9584   -0.0419    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.0924    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    1.0934    0.3562 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2014   11.3455    4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   11.4206    5.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   12.6925    6.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   13.7194    5.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   12.8262    7.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   11.7690    8.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   10.4382    8.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    9.3755    8.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    8.0891    8.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    7.8760    7.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    6.5961    6.6808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    8.9162    6.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    8.5950    4.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    7.1356    4.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    6.9118    2.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    5.4746    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    4.5080    2.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6022    3.0434    2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    2.3694    3.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    1.0663    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    0.3989    5.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.7394    5.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115   -1.2163    4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909   -2.2801    4.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -3.0994    3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0499   -2.4123    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298   -2.9454    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -1.1883    2.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -0.6149    3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.5293    2.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    3.2575    4.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    3.0434    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    4.5063    4.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   10.2412    6.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.8504   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   12.3135    3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   10.6854    4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   11.0352    3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   13.8274    8.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   11.8891    9.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    9.5409    9.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    7.2449    9.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    9.1806    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    8.8765    4.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    6.6232    4.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    6.7498    4.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    7.4543    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    5.2028    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    5.3829    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    4.8637    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    2.8198    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    2.7396    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.7737    6.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740   -3.7038    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665   -3.7794    3.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616   -0.7118    1.4035 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 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  2  0  0  0  0
 11 12  2  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 19  1  0  0  0  0
 20 53  1  6  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  2  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1082👍, 0💬