Molecule FYI-1004070

A

Molecule Summary:

ID: FYI-1004070
Names:
InChIKey: OYCXYUHAMYUKSH-SSCWJUQISA-N
SMILES: CC[C@@H]4CN3CCc1c([nH]c2cccc(OC)c12)[C@@H]3C[C@@H]4/C(=C\\O[C@@H]5O[C@H](C(=O)O)C(O)[C@H](O)C5O)C(=O)OC

Received at FYIcenter.com on: 2023-08-10

Molecule ID: FYI-1004070 Edit

Molecule Structure InChIKey: OYCXYUHAMYUKSH-SSCWJUQISA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CCc1c([nH]c2cccc(OC)c12)[C@@H]3C[C@@H]4/C(=C\O[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-1004070
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
   10.1783    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0281    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   12.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   13.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   11.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    9.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  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  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  4  0  0  0
 25  5  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 27  4  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  2  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 33  1  0  0  0  0
 30 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004070-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    4.1504    1.5681   -3.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    0.7001   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    1.3569   -0.6381 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8929    2.1702   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.7883   -0.2416 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1198    3.7952   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    5.1709   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    5.6993    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7873    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    5.5069    2.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    6.8532    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    7.9049    2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    9.1847    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    9.4039    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    8.3428    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    8.6284   -1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    8.9991   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    7.0122    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    3.2837    1.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7898    2.5220    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.1561    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945    3.2737   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    3.1662   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    2.0465   -1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669    2.0974   -1.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8204    1.8316   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    2.8848   -0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0876    3.9255    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    4.3134    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682    4.4569    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601    3.6050   -1.4217 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2480    2.7138   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    4.1624   -2.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8433    5.4034   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2666    3.1385   -2.8305 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1596    3.7973   -3.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    4.6036    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    4.7244    1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    5.6113   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    6.7856    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494    1.1284   -3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    2.5883   -2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.6477   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.2853   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.1737   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    0.4959   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.4780   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    2.9302   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.9523   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.3620   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    5.8544   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    5.0478   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    5.1210    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    7.7272    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   10.0127    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   10.4187    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    9.0727   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    9.9665   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    8.2520   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    3.0623    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.5614    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    3.0032    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.4337    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    4.0395   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.1560   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    2.3564    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8757    4.1035    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9642    4.4343   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7853    2.2333   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    4.4344   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    5.2651   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353    2.5430   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    3.1461   -3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    7.5041   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    6.5514    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    7.2333    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  1  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 60  1  1  0  0  0
 20 21  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 63  1  1  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 65  1  6  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1649👍, 0💬