Molecule FYI-1012291

A

Molecule Summary:

ID: FYI-1012291
Names:
InChIKey: PGBHMTALBVVCIT-UHFFFAOYSA-N
SMILES: NCC4OC(OC1C(N)CC(N)C(O)C1OC3OC(CO)C(OC2OC(CN)C(O)C(O)C2N)C3O)C(N)C(O)C4O

Received at FYIcenter.com on: 2024-08-23

Molecule ID: FYI-1012291 Edit

Molecule Structure InChIKey: PGBHMTALBVVCIT-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC4OC(OC1C(N)CC(N)C(O)C1OC3OC(CO)C(OC2OC(CN)C(O)C(O)C2N)C3O)C(N)C(O)C4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012291
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   12.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   13.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   13.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   13.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   12.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   11.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0702   11.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990   10.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    8.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    8.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983    6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    6.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    6.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    3.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    3.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    5.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   11.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   11.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   15.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   16.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   15.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   17.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   14.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   15.2918    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  1  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  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 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 24  1  0  0  0  0
 34 33  1  0  0  0  0
 35 12  1  0  0  0  0
 35  7  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 41  3  1  0  0  0  0
 42 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012291-3D
FYIcenter.com

 88 91  0  0  1  0  0  0  0  0999 V2000
    2.7359    0.1942    0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.0287   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -1.4723   -1.2719 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6126   -2.4602   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -2.8882   -0.0214 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1117   -3.8886   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -3.5618   -0.8387 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0511   -3.0164   -2.2943 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2023   -3.4358   -3.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.4870   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.6516   -1.3861 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0812   -0.3018   -1.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -1.2659    0.0327 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9295   -0.5612    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.7756    0.0094 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3137   -3.2936    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -4.5711    1.4159 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2112   -4.6007    0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -5.5909    1.3763 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2686   -6.7890    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -6.3859   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -5.9062    2.7642 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1539   -7.2920    3.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -7.5291    4.4275 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6589   -7.1245    4.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -7.9511    4.3488 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7327   -7.2559    4.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -8.0023    4.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -9.3399    4.9689 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7807   -9.2517    6.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -9.9368    4.4872 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2593  -11.2249    5.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -8.9997    4.8456 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5599   -9.5017    4.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.9827    2.8683 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5993   -3.9042    3.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -3.5074    0.7972 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8403   -4.7776    0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -2.4836    0.9022 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6031   -3.0581    1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.9539   -0.4717 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8319   -0.9094   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.0830    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.3627    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.6800   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.2551   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.3981   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.0671    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -4.5672   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -3.4531   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -3.1212   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -4.4559   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.1658   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.2005   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    0.3158   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.1520   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    0.1632   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -1.0568    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -0.1077    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.8633   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -5.3318    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -5.0825    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -7.5309    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -7.2667    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -5.8572   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -5.6132    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -6.9112    4.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -8.0095    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -7.0291    5.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -6.2823    4.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -8.7751    4.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -7.4035    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618  -10.0154    4.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -8.3537    6.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528  -10.0965    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907  -11.0946    6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -9.0184    5.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -9.4719    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -8.8942    4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -5.4375    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.2478    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -3.7730    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -4.6571   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -5.4825    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -1.6601    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -3.9963    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -2.7686   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.1338    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 62  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 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 66  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 42  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 1222👍, 0💬