Molecule FYI-1002911

A

Molecule Summary:

ID: FYI-1002911
Names:
InChIKey: CDLRLCVFAQNHCJ-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(NC1CCCCC1)cc2NC3CCCCC3

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002911 Edit

Molecule Structure InChIKey: CDLRLCVFAQNHCJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(NC1CCCCC1)cc2NC3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002911
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   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  3  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  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  7  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002911-3D
FYIcenter.com

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.9803    0.8608    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.2485    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.6753   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -0.0109   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.7635   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.4705   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.5658   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -2.2034   -1.6718 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -2.5001   -3.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -2.1512   -2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -3.1186   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.5633   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    0.5294   -1.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    1.7008   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280    1.9022   -3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776    2.7315   -3.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7039    2.3528   -3.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9240    2.3841   -2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402    1.4872   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    1.7709   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.9208   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    3.1881   -0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    4.2320    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    4.6977    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    6.0207    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    7.0959    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    6.6656   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728    5.3455   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.6766    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.0581   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.6756   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.3698   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.6670   -3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897   -3.2426   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   -0.3535   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    2.6133   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    2.3918   -3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    0.9272   -3.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    3.7968   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.6022   -5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971    3.0505   -4.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9362    1.3546   -3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8418    3.4176   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9492    2.0604   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592    1.6822   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287    0.4403   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    2.6752   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.2059   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    3.8428    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    3.9245    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    4.7890    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    5.8811    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    6.3495    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    8.0296    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    7.3000    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    6.5757    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    7.4425   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291    5.0056   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    5.5279   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2348👍, 0💬