Molecule FYI-1005409

A

Molecule Summary:

ID: FYI-1005409
Names:
InChIKey: XATKZORLJNBDSN-JJRMUTRJSA-N
SMILES: CCC2=C[C@@H](N1CCC[C@@H](CO)C1)CN2c8ccc(c6nnc4c(c3CCNCc3n4C5O[C@H](CO)[C@H](O)[C@H]5O)c6n7cnc(Cl)c7)c(OC)c8

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005409 Edit

Molecule Structure InChIKey: XATKZORLJNBDSN-JJRMUTRJSA-N

Molecule Structure SMILES String: CCC2=C[C@@H](N1CCC[C@@H](CO)C1)CN2c8ccc(c6nnc4c(c3CCNCc3n4C5O[C@H](CO)[C@H](O)[C@H]5O)c6n7cnc(Cl)c7)c(OC)c8

Download SDF Download SVG Structure in 2D SDF:

FYI-1005409
FYIcenter.com

 51 58  0  0  1  0  0  0  0  0999 V2000
    9.3093    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    5.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    6.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    8.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   10.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    8.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   11.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    9.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    5.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    7.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911    6.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    5.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6859    3.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0173    3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4499    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8193    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8402    4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0173    5.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4499    7.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8193    7.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2519    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6213    8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   10.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3151    9.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9458    9.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5132    8.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6859    5.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229    6.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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  1  0  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
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
 18  8  1  0  0  0  0
 19 18  2  0  0  0  0
 19  6  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
 23 18  1  0  0  0  0
 24  7  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  5  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  4  1  0  0  0  0
 34 33  2  0  0  0  0
 34  2  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 36  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  0  0  0  0
 46 43  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 48 41  1  0  0  0  0
 49 40  1  0  0  0  0
 49 35  1  0  0  0  0
 30 35  1  0  0  0  0
 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005409-3D
FYIcenter.com

 96103  0  0  1  0  0  0  0  0999 V2000
    5.2392   -4.1859   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -4.2825   -2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -2.9488   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.2097   -3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.1254   -2.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2138   -1.3281   -2.5485 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3437   -2.4998   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -3.8156   -2.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -3.6944   -4.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -2.4116   -4.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9560   -2.1975   -6.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -3.2526   -7.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.1780   -3.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.0780   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.3954   -0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.0121    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -4.0117    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -4.7997    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -4.5240    2.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -5.4304    4.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -5.5596    4.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -6.5015    5.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -7.3879    5.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -7.3399    5.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -8.4307    5.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -8.9049    5.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -9.8946    6.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345  -10.9172    7.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506  -10.3255    7.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -9.1232    6.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -8.4818    6.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -8.8885    7.2676 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0887   -8.4710    6.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -7.7937    7.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9588   -6.2794    7.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -5.6308    8.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -8.2174    8.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8883   -7.3750    9.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -8.3409    8.6917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5717   -9.2328    9.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -6.2817    4.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -6.1711    3.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -5.0431    3.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -5.3090    3.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -6.6471    2.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -7.4713    2.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -7.1889    3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -3.4476    2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -3.1274    3.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.5569    3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -2.7155    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -5.1877   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -3.6925   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -3.6214   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -5.0319   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -4.6978   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -2.4447   -4.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.1658   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.2995   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.6246   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -4.5800   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -4.1957   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -3.7313   -4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.5722   -4.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -2.5526   -5.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -1.2553   -6.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.1681   -5.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -3.2961   -7.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.9648   -3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -0.2872   -4.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.8294   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.2974   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -4.2415   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -5.6720    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -8.0647    5.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -9.4311    4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -9.3593    7.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401  -10.3848    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254  -11.5991    7.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136  -10.0437    8.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778  -11.0888    7.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -9.9837    7.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -8.1531    7.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -6.0404    6.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -5.8572    7.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -5.5943    7.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -9.2058    9.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -6.4920    9.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -7.3643    8.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -9.6507   10.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -4.0639    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -8.1748    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -2.6841    4.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -3.0550    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -1.4816    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.9308    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
  5 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 58  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 65  1  6  0  0  0
 11 12  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  2  0  0  0  0
 17 18  2  0  0  0  0
 17 73  1  0  0  0  0
 18 19  1  0  0  0  0
 18 74  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 83  1  6  0  0  0
 35 36  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 87  1  1  0  0  0
 38 88  1  0  0  0  0
 39 40  1  0  0  0  0
 39 89  1  1  0  0  0
 40 90  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  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
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 92  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 93  1  0  0  0  0
 50 94  1  0  0  0  0
 50 95  1  0  0  0  0
 51 96  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 2328👍, 0💬