Molecule Editor

Molecule ID: FYI-1003528 Edit

Molecule Structure InChIKey: QSXURHPBUNVGRS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc1ccc(O)c2OCCCc12)CC(=O)C6C(CNc3[nH]ccc3Cc4ccc(O)c(O)c4)=Cc5[nH]ccc5C6CCCCc7cccc(O)c7

Download SDF Download SVG Structure in 2D SDF:

FYI-1003528
FYIcenter.com

 54 60  0  0  0  0  0  0  0  0999 V2000
   16.9742   16.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   15.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   15.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684    5.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684    7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    3.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3351    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7070    2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7530    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   14.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  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 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  2  0  0  0  0
 31 12  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 11  1  0  0  0  0
 37 33  2  0  0  0  0
 38 31  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 44 40  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  2  0  0  0  0
 53 46  1  0  0  0  0
 54  6  2  0  0  0  0
 54  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003528-3D
FYIcenter.com

101107  0  0  1  0  0  0  0  0999 V2000
    4.7622    2.6509   -2.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    2.0757   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    1.3197   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.2606   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.4495   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.1169   -2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    0.4146   -3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -0.9735   -3.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -1.6750   -4.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -1.6671   -2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -3.0381   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -3.7371   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.1285   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.7213   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.9593   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    2.1495   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    0.8448    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.1755   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    0.8390    1.5469 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9562    2.2755    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    3.3223    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    3.8962    3.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    4.9474    4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    5.1616    3.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    6.2191    4.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    6.7147    5.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    5.9177    4.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    6.0216    5.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    7.0412    4.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    8.4059    5.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    9.3349    4.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    8.8968    3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    9.7436    3.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    7.5550    3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757    7.1243    2.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    6.6304    3.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    2.6294    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    1.5997    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    1.8438    1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751    0.6461    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374   -0.3600    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.2423    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.3332    1.5983 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3176   -1.5182    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -2.8042    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -3.3922    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -3.8717    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -4.3831    3.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -3.5295    5.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -3.9760    6.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -5.2678    6.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -6.1100    5.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -7.3600    5.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -5.6902    4.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    0.3179   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.8264   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    2.2721   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.8445   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.2038   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.9612   -4.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -1.0521   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -3.7499   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -4.7753   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -3.7269   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.0814   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.7721   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.2213   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    2.6330    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    2.8090   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.5876    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    2.8731    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    4.1093    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    3.8919    3.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    4.5838    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    6.5097    4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    7.5332    5.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    5.0508    5.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    6.3161    6.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    8.7448    5.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   10.3759    4.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.6295    3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261    7.9209    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    5.5880    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    3.6561    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    2.7545    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553    0.6094    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890   -1.4087    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.7239    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -1.1820   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -1.8320    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -2.6444    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -3.5569    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -2.6650    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -4.2360    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -4.6620    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -3.0641    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.5082    4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -3.3079    7.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -5.6003    7.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -7.3749    6.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -6.3679    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 59  1  0  0  0  0
  7  8  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 15  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 16 17  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  2  0  0  0  0
 21 22  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 73  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 74  1  0  0  0  0
 25 26  2  0  0  0  0
 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  2  0  0  0  0
 30 31  2  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 81  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  2  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 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 46  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
 46 47  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 48  1  0  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 48 49  1  0  0  0  0
 48 54  2  0  0  0  0
 49 50  2  0  0  0  0
 49 97  1  0  0  0  0
 50 51  1  0  0  0  0
 50 98  1  0  0  0  0
 51 52  2  0  0  0  0
 51 99  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53100  1  0  0  0  0
 54101  1  0  0  0  0
M  END
$$$$