Molecule FYI-1001530

A

Molecule Summary:

ID: FYI-1001530
SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45

Received at FYIcenter.com on: 2022-08-30

Molecule ID: FYI-1001530 Edit

Molecule Structure SMILES String: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1001530
FYIcenter.com

 45 49  0  0  1  0  0  0  0  0999 V2000
   12.1028    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    6.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.5077    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  1  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  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
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 25 24  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  1  0  0  0
 37 36  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  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 36  1  0  0  0  0
 45 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001530-3D
FYIcenter.com

 92 96  0  0  1  0  0  0  0  0999 V2000
    0.2902    0.9370    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    1.0171    3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    2.4838    3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.2173    4.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.4627    2.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9539    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.9254    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.3639    0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4891    1.3032   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.0412   -1.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    1.4314   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990    2.8924   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949    3.8954   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    5.2235   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    5.5051   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    4.5662    0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    3.2878    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.3934   -2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -1.3391   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.1074   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.7396   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.6330   -0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1502   -0.3489   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.6490   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -2.3819   -2.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5614   -2.6465   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -3.9660   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -5.1942   -3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -6.3816   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -6.3609   -4.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -5.1491   -5.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -3.9657   -4.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -2.9840   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -3.5768   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -2.7126   -2.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -2.8059   -2.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6566   -4.2306   -2.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6215   -5.1230   -3.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -3.9167   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030   -2.9165   -3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6244   -2.6996   -3.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522   -1.8444   -4.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -1.2074   -5.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -1.4224   -4.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -2.3001   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    1.2238    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -0.0793    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.6082    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    2.8112    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.1783    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.6124    3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    0.6522    5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2195    5.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -0.8224    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.4145    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.4995    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.3541   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.2133   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    1.2059   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    0.8333   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    3.6454   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    6.0208   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    6.5244    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    2.5610    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.6414   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.5773   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -1.2395   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -2.3763   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.8123   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.3636   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.7639    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.2318   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.5858    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.6755   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.3022   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8852   -3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -2.4316   -4.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -5.2597   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -7.3323   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -7.2883   -4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -5.1229   -5.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.0326   -5.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -2.0894   -3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -2.2167   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -4.7549   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -4.9572   -4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -3.4255   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -4.7858   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5269   -3.2138   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.6856   -5.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282   -0.5473   -6.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -0.9220   -4.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 56  1  1  0  0  0
  9 10  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  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 61  1  0  0  0  0
 14 15  1  0  0  0  0
 14 62  1  0  0  0  0
 15 16  2  0  0  0  0
 15 63  1  0  0  0  0
 16 17  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 21  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 24  1  0  0  0  0
 22 71  1  1  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 25 75  1  6  0  0  0
 26 27  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 28 78  1  0  0  0  0
 29 30  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  2  0  0  0  0
 30 80  1  0  0  0  0
 31 32  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 83  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  1  0  0  0  0
 36 35  1  0  0  0  0
 36 84  1  1  0  0  0
 37 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 85  1  1  0  0  0
 38 86  1  0  0  0  0
 39 40  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  2  0  0  0  0
 41 42  2  0  0  0  0
 41 89  1  0  0  0  0
 42 43  1  0  0  0  0
 42 90  1  0  0  0  0
 43 44  2  0  0  0  0
 43 91  1  0  0  0  0
 44 45  1  0  0  0  0
 44 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 683👍, 0💬