Molecule FYI-1003895

A

Molecule Summary:

ID: FYI-1003895
Names:
InChIKey: RRLFOGAXWYFSJI-UHFFFAOYSA-N
SMILES: C=CC(=O)OC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003895 Edit

Molecule Structure InChIKey: RRLFOGAXWYFSJI-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)OC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003895
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
   10.9119   18.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   18.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    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  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  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 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003895-3D
FYIcenter.com

 91 95  0  0  1  0  0  0  0  0999 V2000
    2.9410   -4.5200    5.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -4.9300    4.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -4.6323    3.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -4.0548    2.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -5.1209    3.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -4.8247    1.7915 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4925   -5.8138    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -5.3567   -0.6114 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9903   -5.8951   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -5.4844   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -6.5455   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -7.3399   -3.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -8.2118   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -8.6385   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -9.6322   -3.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423  -10.2519   -4.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998  -11.2999   -5.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162  -11.5735   -4.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345  -10.5134   -4.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714  -10.7245   -4.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -9.6265   -3.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -8.4592   -4.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -7.4532   -4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -6.2015   -4.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -5.6343   -5.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -6.5228   -5.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378   -7.7923   -4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986  -12.0240   -3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546  -12.2354   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423  -13.6921   -2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365  -13.1157   -3.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027  -12.8639   -4.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130  -14.0915   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467  -15.2837   -4.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835  -14.0433   -5.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -9.8173   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -8.8048   -5.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -8.5868   -5.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -7.2323   -6.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -8.0742   -2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -7.3738   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807   -5.4618   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426   -4.6331    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -4.7806    1.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -5.8799    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -4.7272    6.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -3.9637    4.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -5.4771    5.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -3.8109    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -5.8713    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -6.8337    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -5.3473   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -4.5836   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -5.1576   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -6.0237   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -7.1932   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -8.2622   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -9.9442   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773  -12.1534   -5.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -9.4078   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -8.7767   -5.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -7.8775   -3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -7.1813   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -6.4167   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -5.4466   -4.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830   -6.7421   -6.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159   -6.0092   -5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7153   -8.4809   -5.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -7.5432   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226  -11.7694   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634  -11.7244   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877  -14.2388   -3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296  -13.7509   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270  -14.2003   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943  -15.2821   -4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948  -16.1573   -4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022  -10.2596   -6.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -7.2529   -6.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -6.6002   -5.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -6.7774   -6.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -8.2727   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -9.0553   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -7.9524   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -7.4688   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854   -5.0865   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -6.5089   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -3.5717    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -4.8287    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -5.7133    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775   -6.8535    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -5.9256    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  2  0  0  0  0
 14 15  2  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 36 37  1  0  0  0  0
 36 77  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 41  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 44  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 743👍, 0💬