Molecule FYI-1011469

A

Molecule Summary:

ID: FYI-1011469
Names:
InChIKey: GKWZSXGWWXYSKG-UHFFFAOYSA-N
SMILES: CCNC(=O)C(C)OC(=O)Nc1ccccc1.CN(C)C(=O)Nc2ccc(n1nc(C(C)(C)C)oc1=O)c(Cl)c2

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011469 Edit

Molecule Structure InChIKey: GKWZSXGWWXYSKG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNC(=O)C(C)OC(=O)Nc1ccccc1.CN(C)C(=O)Nc2ccc(n1nc(C(C)(C)C)oc1=O)c(Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011469
FYIcenter.com

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.5366    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    2.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    3.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    6.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    7.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    7.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    8.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   10.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   12.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   12.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   11.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   10.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886   11.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809   12.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346   13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732   12.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272   10.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3869    9.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2854    7.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397   10.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    8.4869    0.0000 Cl  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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  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 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 40 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011469-3D
FYIcenter.com

 75 76  0  0  1  0  0  0  0  0999 V2000
    7.5217   -1.2131    5.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.5143    6.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -1.2535    5.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.0074    6.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    0.9765    6.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0723    5.4918 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0649   -0.3546    4.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.7959    6.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.2521    6.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.9074    6.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.0904    7.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.4473    7.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.1626    7.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.5373    7.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -5.1980    8.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -4.4759    8.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -3.1115    8.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    2.3108   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    1.9394   -0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.9655   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.6430   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.4083    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -0.3085   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -1.6248    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -2.1904    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -3.4443    1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -4.2126    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904   -5.4363    1.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -6.3575    1.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409   -7.3210    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195   -8.6820    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313   -8.5595    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383   -9.4246    3.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414   -9.5143    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -7.1272    3.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -5.9046    3.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -5.3941    3.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -3.6794    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858   -4.4745   -0.4370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -2.4018   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989   -1.5766    5.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -0.1369    5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926   -1.6976    4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.9274    7.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -2.5755    6.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0442    5.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    1.1192    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.3749    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    0.3121    3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.3429    3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.6496    7.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -2.6979    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -5.0844    7.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -6.2687    8.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -4.9852    9.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -2.5830    8.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    3.3980   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.9825   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    1.8593   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    3.9582   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    2.8152    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    2.9247   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132   -0.0224   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -1.6812    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -3.8011    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326   -8.1285    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   -7.9259    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -9.5442    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502   -8.9310    4.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977  -10.4516    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -9.4926    4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -9.0449    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -9.6037    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382  -10.5266    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910   -2.0168   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  2  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  2  0  0  0  0
 25 26  2  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  2  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 527👍, 0💬