Molecule FYI-1003898

A

Molecule Summary:

ID: FYI-1003898
Names:
InChIKey: PCURPXRFTBVAON-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(n1c(=O)ccc1=O)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003898 Edit

Molecule Structure InChIKey: PCURPXRFTBVAON-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(n1c(=O)ccc1=O)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003898
FYIcenter.com

 47 52  0  0  0  0  0  0  0  0999 V2000
    9.4903   19.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   17.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   17.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   15.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   15.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   17.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   17.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   17.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   17.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   19.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   10.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    9.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   10.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  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 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  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
 27 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
 42 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003898-3D
FYIcenter.com

 92 97  0  0  1  0  0  0  0  0999 V2000
   -1.4568   -2.8643   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -4.1941   -3.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -4.3861   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -4.9787   -1.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -5.0115   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -5.6254    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -6.3410    0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -5.4970    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -4.5150   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -4.6223   -1.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -5.2376   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769   -4.9191   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578   -5.4508   -2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -6.3083   -3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695   -6.6537   -4.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890   -5.6158   -4.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4724   -5.8680   -5.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284   -7.2191   -6.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181   -7.1432   -5.2546 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.4788   -6.1520   -5.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543   -6.5221   -7.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560   -7.8161   -7.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0381   -8.1898   -8.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088   -8.8747   -6.5335 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9202   -9.9754   -6.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7473  -11.2365   -6.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855  -11.6612   -7.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8069  -12.0699   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256  -11.2935   -5.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9633   -9.9447   -5.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799   -9.0387   -4.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -8.4144   -5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   -8.3195   -5.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -7.9852   -4.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -6.6708   -3.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682   -7.5603   -5.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -7.6032   -5.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -6.1094   -3.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -3.9743   -3.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -3.8821   -3.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -3.2258   -4.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.3992   -5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.1187   -5.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -0.4028   -7.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.3217   -8.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -2.2420   -7.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -3.1603   -6.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -2.8543   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -2.0311   -3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -2.6797   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -4.2833   -4.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -5.0044   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -6.3854    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -6.7702    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -4.4991   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -4.2157   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -5.1481   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5125   -5.6290   -3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322   -4.6193   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104   -5.0158   -6.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101   -5.8866   -6.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -7.4460   -7.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3170   -6.0469   -5.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0511   -5.1476   -5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7693   -5.7392   -7.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -6.4950   -7.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -7.3615   -9.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1281   -8.4635   -9.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7379   -9.0307   -8.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2136   -9.2451   -7.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9156  -13.1174   -6.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3659  -11.5661   -4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0423   -8.2730   -4.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784   -9.2382   -4.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7013   -9.2902   -5.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5184   -8.4704   -6.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838   -8.0174   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -8.7543   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -8.3863   -6.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -6.6506   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -7.8746   -4.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -6.3478   -3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -3.7783   -5.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -2.0879   -4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -0.4319   -5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.3682   -6.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.1430   -6.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    0.3321   -7.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.6914   -7.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.8317   -8.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -3.7713   -6.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -3.8583   -7.0733 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 33  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  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 32  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  2  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  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

2023-08-09, 3212👍, 0💬