Molecule FYI-1003953

A

Molecule Summary:

ID: FYI-1003953
Names:
InChIKey: POMWNMJKUCHWKW-UHFFFAOYSA-O
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)C([NH2+]C=S)C2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003953 Edit

Molecule Structure InChIKey: POMWNMJKUCHWKW-UHFFFAOYSA-O

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)C([NH2+]C=S)C2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003953
FYIcenter.com

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    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
    6.0623    1.4000    0.0000 N   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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
   10.9119   12.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0001    0.0000 S   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
 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 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
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003953-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
   -2.0235   -3.3093   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.3576   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -4.2988   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -5.0679   -1.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -4.9593   -1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -5.7347   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -6.6921   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -5.5135   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -4.1631   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -4.1068   -2.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -4.4246   -4.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -3.9577   -4.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758   -4.1938   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -4.8768   -6.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -4.8555   -7.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -3.5901   -7.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414   -3.4145   -9.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344   -4.5506   -9.9950 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2442   -4.5750   -9.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   -3.9654   -8.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8757   -2.4136   -8.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019   -1.6994   -9.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8797   -0.2925   -9.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8685   -2.3247  -11.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840   -3.8769  -11.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -5.9187   -9.5562 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8984   -7.0411  -10.1152 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5014   -7.4579  -11.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -9.0549  -11.7466 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276   -6.0428   -8.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -5.3842   -6.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -6.0987   -7.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -6.2037   -7.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -5.1232   -5.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -3.4538   -3.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -3.4743   -3.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -2.6285   -4.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -1.5240   -5.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6038   -5.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.2709   -6.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -0.4975   -7.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.9700   -7.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.9871   -6.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -3.5610   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -2.3203   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.2396   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -4.2806   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -5.3502   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -6.7943   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -7.1772    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -4.0108   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -3.3604   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -3.7719   -5.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -3.5800   -7.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -2.7315   -7.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -2.4347   -9.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425   -3.4150   -9.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090   -4.4864  -11.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9514   -4.2656   -8.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133   -4.4258   -7.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -2.1234   -7.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -2.0648   -8.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596    0.1442   -8.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8071   -0.1812   -9.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359    0.3119  -10.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5432   -1.9757  -11.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613   -1.9946  -11.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333   -4.2032  -11.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4470   -4.2366  -12.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -5.9873  -10.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -7.8879   -9.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608   -6.6679  -10.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122   -6.7528  -12.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753   -6.1233   -7.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -6.9637   -7.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -6.8744   -8.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -5.2217   -7.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -6.6511   -6.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -5.4613   -5.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -3.0958   -4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.9388   -4.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.0283   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -1.2174   -5.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.1171   -6.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.6876   -7.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.1180   -7.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -1.4374   -8.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -2.1825   -5.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.9324   -6.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  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 49  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  2  0  0  0  0
 10 11  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  2  0  0  0  0
 12 13  2  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 58  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 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  2  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 80  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 3677👍, 0💬