Molecule FYI-1004410

A

Molecule Summary:

ID: FYI-1004410
Names:
InChIKey: KXBBMPIYFWYLLN-AUDXDTMXSA-N
SMILES: CC[C@@H]4CN3CCC2(O)C(=Nc1cccc(OC)c12)[C@H]3C[C@@H]4C(CO[C@H]5O[C@@H](C(=O)O)C(O)C(O)C5O)C(=O)OC

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

Molecule ID: FYI-1004410 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-AUDXDTMXSA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CCC2(O)C(=Nc1cccc(OC)c12)[C@H]3C[C@@H]4C(CO[C@H]5O[C@@H](C(=O)O)C(O)C(O)C5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004410
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  6  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  6  0  0  0
 10  9  1  0  0  0  0
  6 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 10  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
 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
 19 38  1  0  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  1  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-1004410-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
    3.5924  -11.2726    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580  -10.3451    3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -9.2923    3.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7478   -8.3037    4.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -7.0824    4.7477 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2179   -6.0477    5.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -4.6063    5.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -4.1084    4.0670 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3549   -4.0570    3.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -5.1356    3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -4.7340    2.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -3.3946    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.6505    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.2909    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.7342    3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -1.5272    3.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -0.8266    4.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096   -1.2193    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -2.9038    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -6.5764    3.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2223   -7.4206    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -8.5864    2.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9603   -8.0305    1.3078 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1513   -6.9877    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -7.4056   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -6.3461   -1.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7597   -5.3017   -1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -4.1747   -2.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4790   -2.9833   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -1.9329   -2.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -3.1896   -0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -4.6071   -3.7141 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6388   -5.2185   -3.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -5.6602   -4.3181 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8838   -6.0901   -5.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -6.8636   -3.3598 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2229   -7.7532   -3.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -9.0321    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756  -10.1104    0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -8.5108    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -9.3529    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363  -12.0093    4.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907  -10.7322    5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894  -11.8209    4.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -9.8401    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004  -10.9800    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -9.8287    3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -8.8505    5.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -7.9838    4.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -6.3934    6.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -5.9393    5.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156   -4.5912    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -3.9079    6.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -4.5883    4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -3.1329    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.6660    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.3497    3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   -0.3270    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -1.6782    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764   -1.8833    4.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -6.7742    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -7.8189    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -6.8637    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -9.3230    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -7.5139    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -6.1006    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -6.6657   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -5.9482   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -3.8395   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -4.0808   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864   -3.7686   -4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -5.5765   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -5.2031   -4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -6.4254   -5.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637   -7.4512   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -7.2408   -4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -8.7089    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -9.8417    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732  -10.0908    0.0232 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  0  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 23  1  0  0  0  0
 22 64  1  6  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 25  1  0  0  0  0
 26 68  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  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 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  0  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, 472👍, 0💬