Molecule FYI-1004411

A

Molecule Summary:

ID: FYI-1004411
Names:
InChIKey: KXBBMPIYFWYLLN-NSXYARTLSA-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(O)[C@H](O)C5O)C(=O)OC

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

Molecule ID: FYI-1004411 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-NSXYARTLSA-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(O)[C@H](O)C5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004411
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
  4  6  1  0  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
 17 18  1  0  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-1004411-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
    3.6208   -5.4455    4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414   -4.0722    4.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -3.5653    3.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2244   -4.6216    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -4.1014    2.0831 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4617   -5.0614    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -4.5003    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -2.9884    1.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307   -2.1940    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -2.6410    2.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -2.3302    3.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484   -2.3683    3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305   -2.1865    4.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357   -2.1293    4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031   -2.2216    2.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847   -2.4508    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1304   -2.5233    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4089   -1.7233   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3859   -2.6118    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492   -2.9101    2.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7938   -1.7885    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -2.0459    3.3655 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4324   -0.9630    3.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8881    0.5228    3.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.8740    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.2923    2.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9651    2.8722    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.7274    0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6605    1.4006   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.3581   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.2861   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    3.5211   -0.4982 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9130    4.8890   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226    2.9276   -0.1044 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6319    1.7278   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    2.7212    1.4172 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5338    1.8460    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -1.0597    4.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.7744    5.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.5451    3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -1.7799    4.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -5.6773    4.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -6.2320    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -5.4736    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -4.0964    5.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -3.3968    4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -3.5793    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -5.5167    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -4.9491    3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -5.9308    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -5.4416    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   -4.7052    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994   -5.1066    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150   -2.7769   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594   -2.0970    5.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2345   -1.9890    4.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7327   -2.1004    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237   -1.2809   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8530   -0.8960   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7488   -2.3769   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -3.1102    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -1.7510    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   -0.8430    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -1.9375    4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -1.1269    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    1.1494    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    0.7654    4.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    2.6488    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    3.2505   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.4043    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    3.5268   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    4.9187    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    3.6359   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    0.9471   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    3.7085    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    1.6810    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -1.8383    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.9724    5.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.7386    4.8119 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  6  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  6  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  1  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  6  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  1  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  6  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  0  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  0  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, 1206👍, 0💬