Molecule FYI-1003958

A

Molecule Summary:

ID: FYI-1003958
Names:
InChIKey: WEHZADJOHQUSDT-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1)C(n2c(=O)ccc2=O)C3)c(OC)c4)nc5NC6CCOCC6

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003958 Edit

Molecule Structure InChIKey: WEHZADJOHQUSDT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1)C(n2c(=O)ccc2=O)C3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003958
FYIcenter.com

 47 52  0  0  0  0  0  0  0  0999 V2000
    9.3974   17.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974   16.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   15.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   16.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   15.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   16.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   17.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   15.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   14.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   12.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    9.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    8.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    4.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    1.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    9.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   11.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   14.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913   14.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851   13.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   14.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   15.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851   16.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913   15.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    7.4422    0.0000 O   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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  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 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  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 22  1  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  2  0  0  0  0
 31 11  1  0  0  0  0
 32  9  1  0  0  0  0
 33 32  2  0  0  0  0
 33  3  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  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
 40 35  1  0  0  0  0
 17 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 41 42  1  0  0  0  0
 45 46  2  0  0  0  0
 42 47  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003958-3D
FYIcenter.com

 92 97  0  0  1  0  0  0  0  0999 V2000
    8.0867   -0.0489    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393    0.8915    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    1.7180    2.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.0971    3.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452    1.6780    4.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    0.9740    5.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    0.0732    6.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    1.1546    5.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    2.8450    3.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    3.4154    3.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.7583    4.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    5.2116    4.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349    6.5515    4.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    7.4901    4.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    8.8595    4.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    9.3420    3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   10.8591    3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   11.5397    5.2208 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1418   11.6388    5.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   11.2176    4.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   12.1842    3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   13.5406    4.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   14.4374    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   14.0251    5.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   13.0088    6.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   10.8651    6.1904 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6414   11.4094    7.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   11.0467    8.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   10.2268    8.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   11.7752    9.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   12.4779    9.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   12.2268    7.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   12.6796    7.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    9.3137    6.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0282    4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    7.9465    5.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    7.6115    4.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    5.6769    4.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    3.4855    2.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    2.9229    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525    3.5961    1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    4.5022    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    3.6641   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    4.1868   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557    4.6442   -2.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    5.7690   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    5.3310   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -0.5705    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.4884    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -0.8054    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409    1.5175    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    0.2939    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -0.1209    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -0.4523    6.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.7594    3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    4.5310    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    6.8469    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    8.9934    4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    8.9621    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   11.2250    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   11.1475    3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   12.5695    5.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   11.1051    5.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   10.2169    4.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   11.7721    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   12.2325    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   14.0436    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   14.5689    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   15.4225    3.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   14.9329    5.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   14.3053    4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   12.9179    6.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   13.4313    6.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   11.1287    5.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   11.6949   10.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   13.0967   10.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    8.9289    6.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    8.9314    6.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    8.4596    5.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    7.4354    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    6.7521    5.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    5.3030    4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371    2.9532    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    5.2154    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    3.5659   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.6429   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    4.9899   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    3.3764   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    6.5480   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    6.1824   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.2126    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395    4.7414   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 26 74  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  2  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 83  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 45  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 3057👍, 0💬