Molecule FYI-1004413

A

Molecule Summary:

ID: FYI-1004413
Names:
InChIKey: KXBBMPIYFWYLLN-CIBNZXDCSA-N
SMILES: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)[C@H]3CC4[C@H](CO[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004413 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-CIBNZXDCSA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)[C@H]3CC4[C@H](CO[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004413
FYIcenter.com

 41 45  0  0  1  0  0  0  0  0999 V2000
   10.1785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   11.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   12.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   13.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   13.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   12.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  6  0  0  0
  5  2  1  1  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
  6 12  1  0  0  0  0
 12 11  1  1  0  0  0
 13 10  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18  8  1  0  0  0  0
 20 14  2  0  0  0  0
 38 19  1  6  0  0  0
 22 13  1  0  0  0  0
 21 32  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 21 23  2  0  0  0  0
 23 26  1  0  0  0  0
 28 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 24  1  0  0  0  0
 31 38  1  0  0  0  0
 31 32  2  0  0  0  0
 36 33  1  0  0  0  0
 37 36  1  6  0  0  0
 32 34  1  0  0  0  0
 39 37  1  0  0  0  0
 22 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 41 36  1  0  0  0  0
 35 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004413-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
   -1.5901    2.1870   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    2.1606   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.4596   -2.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6924    4.6518   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    5.7932   -3.5361 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3187    6.6517   -4.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    7.6508   -5.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    7.1330   -6.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2501    7.7812   -6.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    5.6527   -5.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    4.8386   -6.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    5.6494   -7.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    5.1202   -8.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    5.9585  -10.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    7.2775   -9.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    7.8153   -8.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    9.1106   -8.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    9.4081   -8.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    7.0023   -7.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    5.1003   -4.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8269    4.6182   -4.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    3.2566   -3.5638 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8539    2.5384   -3.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8865    2.2046   -4.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    3.2751   -4.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    2.7555   -5.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6193    2.0131   -5.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    2.7775   -5.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7645    3.4357   -3.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635    4.6525   -3.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    2.5462   -2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    3.7712   -6.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8453    3.0324   -7.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510    4.6336   -6.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6582    5.6488   -5.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    3.7619   -6.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1861    3.0447   -8.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.1339   -2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    0.2312   -3.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.0150   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -0.2979   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.2968   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    3.0532   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.1799   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.9729   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.2883   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    3.6698   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    5.0134   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    4.2147   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    7.2400   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    6.0346   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    8.5902   -4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    7.8987   -5.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    8.0805   -5.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    4.0818   -8.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    5.5703  -10.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    7.8943  -10.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   10.1949   -9.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    8.5556   -8.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    9.8121   -7.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    4.1703   -4.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    5.3050   -3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    4.5167   -5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.6100   -4.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    3.1149   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.4794   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.7164   -5.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    2.0045   -6.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    2.0314   -4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579    1.6215   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    4.4247   -5.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    2.5212   -7.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    5.1457   -7.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.6732   -4.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    4.3942   -7.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126    2.0951   -8.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -0.2860    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.0195   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -0.5824   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  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 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3 47  1  1  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  2  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  6  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 23 65  1  1  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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 68  1  6  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 34 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 73  1  6  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  6  0  0  0
 37 76  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1265👍, 0💬