Molecule FYI-1003894

A

Molecule Summary:

ID: FYI-1003894
Names:
InChIKey: BVJIHVILXNUWHB-UHFFFAOYSA-N
SMILES: C=CC(=O)NC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1C)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

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

Molecule ID: FYI-1003894 Edit

Molecule Structure InChIKey: BVJIHVILXNUWHB-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)NC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1C)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003894
FYIcenter.com

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.2124   18.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   16.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    6.0622    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 N   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
    1.2125    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
 41 40  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003894-3D
FYIcenter.com

 95 99  0  0  1  0  0  0  0  0999 V2000
    4.5039    6.4668    4.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    6.7409    3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    5.6602    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    4.4860    2.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    6.1333    1.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    5.2535    0.1706 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6475    4.6335    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    3.6283   -0.7368 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0384    2.7089   -0.5601 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8520    1.7749    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153    1.4736    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101    1.3370    0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    0.8889    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6642    0.9975    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789    0.7087    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9879    0.2520    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2183   -0.0102    3.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7987    0.5981    4.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5016    1.8971    4.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0278    2.4754    5.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7337    3.8321    6.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838    4.6269    4.9200 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.3019    4.9564    3.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2017    6.1024    4.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4460    7.2460    4.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870    6.9558    5.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    5.9385    5.4150 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4770    5.7500    6.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8225    1.7219    6.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551    2.3510    7.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434    3.0842    7.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1186    0.4136    6.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6145   -0.1163    5.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859   -1.5432    5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   -2.2607    6.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9521   -2.0439    3.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480    0.0918    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6322    0.3764    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893    0.1800   -0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4088   -0.7264   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6234    2.5288   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4140    3.3726   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    4.3242   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    5.0480   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    5.9411   -1.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    7.2789   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    7.2536    5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    5.4543    4.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    7.7564    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    7.0896    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    4.4169    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.1969    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.4326    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9948    2.0276   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.8311    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    2.1555    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9370    0.5415    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2508    2.2788    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8547    1.3439    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9383    0.8350    4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8549   -0.6363    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0872    3.7943    6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3975    4.0536    4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8193    5.2543    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9239    4.0838    3.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429    6.4082    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8621    5.8073    5.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086    7.8972    6.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796    6.6115    6.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0166    6.3665    4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9069    5.3877    7.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7050    5.0457    6.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848    6.7042    6.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6788    1.5665    8.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7507    3.0315    8.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4918    2.3968    7.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1664    3.5494    8.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5751    3.8731    6.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4659   -1.8077    7.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6806   -3.2209    5.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7189   -0.2375    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0120   -1.0111   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   -1.6462   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3768   -0.2406   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739    2.2311   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    3.2009    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153    4.2961   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    3.6895   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    3.6076   -2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    5.0638   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    4.2776   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    5.5973   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    7.6998   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244    7.2997   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    7.9797   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2 49  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
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 45  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 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  2  0  0  0  0
 14 15  2  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  2  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 37 38  1  0  0  0  0
 37 81  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 45  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 45 46  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 46 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 3369👍, 0💬