Molecule FYI-1003967

A

Molecule Summary:

ID: FYI-1003967
Names:
InChIKey: PRBZQYGBPDJGLE-UHFFFAOYSA-N
SMILES: CCOCCOc3ccc(c2nc(=O)c(CCC(=O)NC1CCCCC1)n[nH]2)cc3

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

Molecule ID: FYI-1003967 Edit

Molecule Structure InChIKey: PRBZQYGBPDJGLE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOCCOc3ccc(c2nc(=O)c(CCC(=O)NC1CCCCC1)n[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003967
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003967-3D
FYIcenter.com

 60 62  0     0  0  0  0  0  0999 V2000
   -5.3624    0.2349   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.2296    2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -0.9817   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.1820    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.2743    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -1.8350   -1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.6676   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -1.8819    1.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    2.5173   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    2.4246   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    3.6917    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    2.4040   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    3.6691    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    3.5880    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.2307   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.9434    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -2.2299    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.0276   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.0525    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.6987   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.5101   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -2.1157    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.7271   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.1549   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -1.9382    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -0.5494   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.0184    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -0.1485    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    2.0489    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    3.4446   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    2.6888   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    3.2901   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.5309   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    3.6903    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    4.6317   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    2.4208   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    1.4679    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.8195    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    4.5739    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    4.5171    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    3.5046    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    1.1455    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421   -0.6964    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414   -1.0981    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -3.0493    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -2.5267   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.5536   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.7412    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.2265   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -2.4503    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.0656   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.6138    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -2.0509    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.1650    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -0.5230   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    1.6953   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4365    2.0632    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1973    4.1399   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    3.8091    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    3.4464   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2520👍, 0💬