Molecule FYI-1009172

A

Molecule Summary:

ID: FYI-1009172
Names:
InChIKey: RYYJZMGNOUXDPE-MRXNPFEDSA-N
SMILES: CC#CCn2c(N1CCC[C@@H](N)C1)nc4c2c(=O)n(Cc3ccc(Cl)cc3C(=O)O)c(=O)n4C

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009172 Edit

Molecule Structure InChIKey: RYYJZMGNOUXDPE-MRXNPFEDSA-N

Molecule Structure SMILES String: CC#CCn2c(N1CCC[C@@H](N)C1)nc4c2c(=O)n(Cc3ccc(Cl)cc3C(=O)O)c(=O)n4C

Download SDF Download SVG Structure in 2D SDF:

FYI-1009172
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
    6.0623   10.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   11.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   12.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.8042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    6.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9456    2.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  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
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  3  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 17  2  0  0  0  0
 26 25  1  0  0  0  0
 26  2  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009172-3D
FYIcenter.com

 59 62  0     1  0  0  0  0  0999 V2000
    6.1033   -2.0112    2.6347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.5169   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    3.7110    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.1092   -2.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.1777   -2.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.0237    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.1013   -0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253    0.3405   -1.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    1.7381    0.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    2.8716    0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    1.5947   -0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525   -0.3619   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2450    0.6499   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -1.1867    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.8665    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.8706    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.5678    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.6984   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.8164    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -1.4049   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    0.4910   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.7986    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.5006   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    4.0464    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.6097   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -2.4508   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.5234   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.9321    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -1.3339    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.1216    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -3.3073    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0115    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.8819   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3490    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -1.0452   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262    1.1493   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148    1.4282    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -1.9449    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.5437    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.2270    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -1.4136    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -2.4230    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -2.6054    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2412   -0.3358   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.8403   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.3415   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.6389   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    1.1613   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    2.4892   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    3.7360    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    4.7887    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    4.5005    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    1.8133    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -2.2159   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.3861    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -5.3184    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -4.1159    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -4.4440    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -2.3422   -3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4 33  1  0  0  0  0
  4 59  1  0  0  0  0
  5 33  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  3  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1701👍, 0💬