Molecule FYI-1005466

A

Molecule Summary:

ID: FYI-1005466
Names:
InChIKey: ZSXLHUFYFJKEGB-VHHLQSIKSA-N
SMILES: COc5ccc([C@@H]2CN(c1ccc(C#N)nn1)C[C@H]2C(=O)N4CCN(c3cc(Cl)c(C)cc3C(C)N(C(C)=O)C(C)C)CC4)c(OC)c5

Received at FYIcenter.com on: 2023-10-30

Molecule ID: FYI-1005466 Edit

Molecule Structure InChIKey: ZSXLHUFYFJKEGB-VHHLQSIKSA-N

Molecule Structure SMILES String: COc5ccc([C@@H]2CN(c1ccc(C#N)nn1)C[C@H]2C(=O)N4CCN(c3cc(Cl)c(C)cc3C(C)N(C(C)=O)C(C)C)CC4)c(OC)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005466
FYIcenter.com

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    6.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    8.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    9.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    3.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7436    2.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360    2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134   10.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045   11.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641   12.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   12.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   10.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538    9.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552   13.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3148   14.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628    7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8930    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6499    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
  9 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  6  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  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
 29 40  1  0  0  0  0
 29 36  2  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005466-3D
FYIcenter.com

 92 96  0  0  1  0  0  0  0  0999 V2000
   -3.7616   -3.2094   -5.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -4.2143   -4.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -3.9706   -4.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.8402   -4.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -2.7438   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -3.7529   -3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -3.5581   -2.9980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4627   -2.2822   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -1.8247   -2.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.1706   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -0.6275   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -0.0601   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.0334    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126    0.4352    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.7872    2.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.5059    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -1.0495   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -2.4184   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -3.4055   -4.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443   -4.7268   -4.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -4.9981   -5.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -5.5858   -3.9056 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -5.4928   -2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -5.7413   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -6.9851   -2.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -7.2332   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305   -6.1549   -2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -6.2707   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -4.8479   -0.9272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   -7.4939   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659   -7.7781   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5856   -8.5452   -2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -8.4769   -2.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069   -9.7122   -3.6627 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1142  -10.3424   -4.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229  -10.7962   -3.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084  -11.2963   -4.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039  -12.2354   -3.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332  -10.9533   -5.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516  -11.6418   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987  -11.7445   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628  -11.3228   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -7.1189   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -6.8749   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -4.8663   -3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -5.9693   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -5.7516   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -4.9735   -3.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -3.5728   -5.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -3.0154   -6.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -2.2888   -4.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -2.0204   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -1.8459   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -4.3938   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -2.5289   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -1.4781   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -0.6537   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    0.3388   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -2.8905   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.6364   -4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.9233   -4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -6.2433   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.5207   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -5.7845   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -4.8543   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -5.1462   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0605   -6.8864   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2508   -8.2390   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4193   -8.4690   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1631   -9.4652   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -9.2560   -4.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659  -10.9305   -3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393   -9.5724   -4.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7808  -11.0251   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558  -12.7430   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878  -13.0113   -4.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770  -11.6575   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271  -12.6742   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877  -10.7919   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544  -12.1771   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671  -12.4171   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809  -10.2835   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237  -11.9695    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047  -11.4950   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -8.1227   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299   -6.4062   -5.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -7.6542   -3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -6.9767   -5.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -6.4960   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -4.7565   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.9427   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -5.8633   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 48  2  0  0  0  0
  4  5  2  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6 45  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 54  1  1  0  0  0
  8  9  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 57  1  0  0  0  0
 12 13  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  3  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 61  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  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
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-06, 2230👍, 0💬