Molecule FYI-1002235

A

Molecule Summary:

ID: FYI-1002235
Names:
InChIKey: BBAOHIALRKLBRD-UHFFFAOYSA-N
SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(N)=O

Received at FYIcenter.com on: 2023-02-07

Molecule ID: FYI-1002235 Edit

Molecule Structure InChIKey: BBAOHIALRKLBRD-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002235
FYIcenter.com

 49 51  0  0  0  0  0  0  0  0999 V2000
   13.5273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5676    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9451    2.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663    5.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3978    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4382    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7697    5.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0608    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0203    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3922    3.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6944    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540    4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    6.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    8.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   13.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8991    0.5042    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  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  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  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
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  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  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  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 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 45 40  1  0  0  0  0
 46 38  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  1  0  0  0  0
 49  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002235-3D
FYIcenter.com

 97 99  0  0  1  0  0  0  0  0999 V2000
    4.7924   -1.0041  -10.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -0.7030  -10.2248 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5166    0.7012   -9.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.6502   -9.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -2.6109   -8.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -1.3417   -9.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -2.0885   -8.0066 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5666   -2.1228   -8.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -2.8304   -9.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3939   -2.1451  -10.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -2.7847  -12.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1968   -4.1126  -12.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -4.7678  -13.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -4.8153  -11.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4773   -4.1790   -9.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893   -1.4262   -6.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901   -0.1989   -6.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -2.2139   -5.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362   -3.6646   -5.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -3.9739   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -2.7967   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114   -1.6149   -4.1819 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7120   -0.9205   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   -0.1181   -2.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404   -1.4431   -3.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910   -0.9689   -3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877   -2.0439   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0534   -2.2284   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311   -2.7051   -4.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4481   -3.7443   -4.7599 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1440   -5.0005   -3.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627   -6.1202   -4.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8489   -7.3756   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847   -8.4506   -3.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6030   -9.6772   -2.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4050   -4.1199   -6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3770   -3.9734   -6.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.6831   -6.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044   -5.3527   -8.0851 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3800   -4.3928   -9.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4102   -3.2883   -9.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5918   -3.4423  -10.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5893   -2.4683   -9.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4068   -1.3346   -9.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2271   -1.1632   -8.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2278   -2.1319   -8.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414   -6.1280   -8.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1691   -6.8088   -9.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7558   -6.1937   -7.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.3217  -11.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.9249   -9.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -2.0251  -10.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514   -0.8674  -11.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.8263   -8.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    1.3051  -10.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356   -0.3615   -9.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680   -3.0986   -7.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -2.6242   -7.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568   -1.0966   -8.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869   -1.1025  -10.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119   -2.2302  -12.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -4.1270  -14.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558   -5.8515  -11.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449   -4.7442   -9.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -3.9400   -5.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7328   -4.1874   -6.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -4.9349   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095   -4.0022   -4.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -3.0338   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -2.5819   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.8712   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511   -2.0276   -4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -0.6455   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -0.1116   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9549   -2.3543   -5.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4288   -3.3216   -4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -5.3704   -4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1168   -4.7422   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1662   -5.7541   -3.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1715   -6.4270   -5.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439   -7.7332   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8535   -7.1470   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8897   -8.0943   -3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8737   -8.6649   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6383   -9.4917   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3435  -10.3515   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4034   -4.7397   -6.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083   -6.1085   -8.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804   -3.9473   -9.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3895   -4.9402  -10.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7631   -4.3284  -10.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5130   -2.6031  -10.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1919   -0.5841   -9.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0867   -0.2834   -7.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150   -1.9932   -7.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5954   -6.7204  -10.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0672   -7.2716   -9.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  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 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 62  1  0  0  0  0
 14 15  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  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 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 22  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 87  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 39 88  1  0  0  0  0
 40 41  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  2  0  0  0  0
 42 91  1  0  0  0  0
 43 44  1  0  0  0  0
 43 92  1  0  0  0  0
 44 45  2  0  0  0  0
 44 93  1  0  0  0  0
 45 46  1  0  0  0  0
 45 94  1  0  0  0  0
 46 95  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 96  1  0  0  0  0
 48 97  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 3092👍, 0💬