Molecule FYI-1001394

A

Molecule Summary:

ID: FYI-1001394
SMILES: O=C1C2C=C(CN3C[C@@H](C)CCC3)C=C(C(F)(F)F)C=2CN1C4=NC(OCC)=CC(C5(COC5)CC6=NN=CN6C)=C4

Received at FYIcenter.com on: 2022-06-29

Molecule ID: FYI-1001394 Edit

Molecule Structure SMILES String: O=C1C2C=C(CN3C[C@@H](C)CCC3)C=C(C(F)(F)F)C=2CN1C4=NC(OCC)=CC(C5(COC5)CC6=NN=CN6C)=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001394
FYIcenter.com

 77 82  0  0  1  0  0  0  0  0999 V2000
    1.1874   -2.5055    0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -1.2904    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.4196    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.6972    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    0.3391    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.0399    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.0691   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -0.1237   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -0.0899   -1.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4372    0.8372   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -0.1680   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952   -1.2832   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -1.2290   -2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -1.2298   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.6523    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.9357    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    3.3671    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    4.2223    0.8331 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.5935   -0.4509 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    3.6145    1.8262 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.9096    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.8707    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -0.5482    0.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -1.0442    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.3484    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.8600    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.2022    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -4.9942    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -6.4711    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -2.0386    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.6686    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.2538   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.4348    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    2.2363   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    1.3192   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010   -0.4913   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    0.4943   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8625    1.2054    0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263    1.9396   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6546    1.7303   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6807    0.8109   -1.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    0.2638   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.1652    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -1.7206    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.8443    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.9002    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.7325    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514   -1.0448    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489   -1.0960   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6716   -0.1439   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359    0.6801   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742   -1.2391   -3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -2.2108   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.3198   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768   -2.0992   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -2.1457   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.1769   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    2.4585    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.3679    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    1.3524   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -4.8470   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -4.6935    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -7.0753    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -6.6183    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -6.7719   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -2.4623    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    1.3619    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    1.6801    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    1.5292   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.1547   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -1.2153   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -1.0109    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2571    2.2050   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066    0.9324   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935   -0.7173   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997    0.1691   -3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.8976    0.2280 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
  3 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  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
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  2  0  0  0  0
 24 43  1  0  0  0  0
  4 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 40 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001394-3D
FYIcenter.com

 77 82  0  0  1  0  0  0  0  0999 V2000
   -2.0530    0.5681   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.3630   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -0.3331   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.7779   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.6098    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.7345    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    3.1787    0.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    4.0080    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    3.6907    0.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9725    2.6757    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    3.3846   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    3.1934   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.6686   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.7231    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -1.8593    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.2598    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -3.3119    0.5502 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.9614    1.5857 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.9885   -0.5853 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -1.6123    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.5050    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -1.6128   -0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.9450   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -2.2001    1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -2.4148    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -2.4981    2.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -2.7460    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -2.7223    4.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8761   -2.4875   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -2.3113   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173   -2.5312   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -1.3172   -3.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -1.5565   -3.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -2.3013   -2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -3.8300   -3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121   -5.0867   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -5.3488   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -6.5908   -1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -7.0960   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -6.1818   -3.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -6.3904   -4.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -1.9623   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.7290   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5075    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.5488    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    3.9215    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    5.0745    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    4.5948    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    1.8384    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    3.1866    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    2.2619    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    2.5274   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    4.2438   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    2.1349   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    3.7160   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.4113   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    4.7690   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.8648    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -2.8551    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -3.3345   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.9786    3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -3.7347    3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -1.7271    4.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.9829    5.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823   -3.4228    4.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313   -2.7200    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -1.3972   -4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578   -0.3304   -3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556   -3.1926   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989   -1.6672   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.7732   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -3.8997   -4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -8.0638   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3537   -7.4454   -4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784   -6.1090   -5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9962   -5.7736   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -1.7616   -2.1662 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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 48  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  2  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 73  1  0  0  0  0
 40 41  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-07, 425👍, 0💬